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Sample records for quantitative structure-property relationship

  1. Quantitative Structure-Property Relationship Research of Main Group Compounds

    Institute of Scientific and Technical Information of China (English)

    LEI Kelin; WANG Zhendong

    2006-01-01

    New approaches were applied to improve the molecular connectivity indices mχv. The vertex valence is redefined and it was reasonable for hydrogen atom. The distances between vertices were used to propose novel connectivity topological indexes. The vertices and the distances in a molecular graph were taken into account in this definition. The linear regression was used to develop the structural property models. The results indicate that the novel connectivity topological indexes are useful model parameters for Quantitative Structure-Property Relationship(QSPR) analysis.

  2. Quantitative Structure-Property Relationship on Prediction of Surface Tension of Nonionic Surfactants

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    A quantitative structure-property relationship (QSPR) study has been made for the prediction of the surface tension of nonionic surfactants in aqueous solution.The regressed model includes a topological descriptor,the Kier & Hall index of zero order (KH0) of the hydrophobic segment of surfactant and a quantum chemical one,the heat of formation () of surfactant molecules.The established general QSPR between the surface tension and the descriptors produces a correlation coefficient of multiple determination,=0.9877,for 30 studied nonionic surfactants.

  3. Quantitative structure-property relationship modeling of Grätzel solar cell dyes.

    Science.gov (United States)

    Venkatraman, Vishwesh; Åstrand, Per-Olof; Alsberg, Bjørn Kåre

    2014-01-30

    With fossil fuel reserves on the decline, there is increasing focus on the design and development of low-cost organic photovoltaic devices, in particular, dye-sensitized solar cells (DSSCs). The power conversion efficiency (PCE) of a DSSC is heavily influenced by the chemical structure of the dye. However, as far as we know, no predictive quantitative structure-property relationship models for DSSCs with PCE as one of the response variables have been reported. Thus, we report for the first time the successful application of comparative molecular field analysis (CoMFA) and vibrational frequency-based eigenvalue (EVA) descriptors to model molecular structure-photovoltaic performance relationships for a set of 40 coumarin derivatives. The results show that the models obtained provide statistically robust predictions of important photovoltaic parameters such as PCE, the open-circuit voltage (V(OC)), short-circuit current (J(SC)) and the peak absorption wavelength λ(max). Some of our findings based on the analysis of the models are in accordance with those reported in the literature. These structure-property relationships can be applied to the rational structural design and evaluation of new photovoltaic materials.

  4. Quantitative structure property relationships for the adsorption of pharmaceuticals onto activated carbon.

    Science.gov (United States)

    Dickenson, E R V; Drewes, J E

    2010-01-01

    Isotherms were determined for the adsorption of five pharmaceutical residues, primidone, carbamazepine, ibuprofen, naproxen and diclofenac, to Calgon Filtrasorb 300 powdered activated carbon (PAC). The sorption behavior was examined in ultra-pure and wastewater effluent organic matter (EfOM) matrices, where more sorption was observed in the ultra-pure water for PAC doses greater than 10 mg/L suggesting the presence of EfOM hinders the sorption of the pharmaceuticals to the PAC. Adsorption behaviors were described by the Freundlich isotherm model. Quantitative structure property relationships (QSPRs) in the form of polyparameter linear solvation energy relationships were developed for simulating the Freundlich adsorption capacity in both ultra-pure and EfOM matrices. The significant 3D-based descriptors for the QSPRs were the molar volume, polarizability and hydrogen-bond donor parameters.

  5. Synthesis and quantitative structure-property relationships of side chain-modified hyodeoxycholic acid derivatives.

    Science.gov (United States)

    Sabbatini, Paola; Filipponi, Paolo; Sardella, Roccaldo; Natalini, Benedetto; Nuti, Roberto; Macchiarulo, Antonio; Pellicciari, Roberto; Gioiello, Antimo

    2013-08-30

    Bile acids have emerged as versatile signalling compounds of a complex network of nuclear and membrane receptors regulating various endocrine and paracrine functions. The elucidation of the interconnection between the biological pathways under the bile acid control and manifestations of hepatic and metabolic diseases have extended the scope of this class of steroids for in vivo investigations. In this framework, the design and synthesis of novel biliary derivatives able to modulate a specific receptor requires a deep understanding of both structure-activity and structure-property relationships of bile acids. In this paper, we report the preparation and the critical micellization concentration evaluation of a series of hyodeoxycholic acid derivatives characterized by a diverse side chain length and by the presence of a methyl group at the alpha position with respect to the terminal carboxylic acid moiety. The data collected are instrumental to extend on a quantitative basis, the knowledge of the current structure-property relationships of bile acids and will be fruitful, in combination with models of receptor activity, to design and prioritize the synthesis of novel pharmacokinetically suitable ligands useful in the validation of bile acid-responsive receptors as therapeutic targets.

  6. Synthesis and Quantitative Structure-Property Relationships of Side Chain-Modified Hyodeoxycholic Acid Derivatives

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    Antimo Gioiello

    2013-08-01

    Full Text Available Bile acids have emerged as versatile signalling compounds of a complex network of nuclear and membrane receptors regulating various endocrine and paracrine functions. The elucidation of the interconnection between the biological pathways under the bile acid control and manifestations of hepatic and metabolic diseases have extended the scope of this class of steroids for in vivo investigations. In this framework, the design and synthesis of novel biliary derivatives able to modulate a specific receptor requires a deep understanding of both structure-activity and structure-property relationships of bile acids. In this paper, we report the preparation and the critical micellization concentration evaluation of a series of hyodeoxycholic acid derivatives characterized by a diverse side chain length and by the presence of a methyl group at the alpha position with respect to the terminal carboxylic acid moiety. The data collected are instrumental to extend on a quantitative basis, the knowledge of the current structure-property relationships of bile acids and will be fruitful, in combination with models of receptor activity, to design and prioritize the synthesis of novel pharmacokinetically suitable ligands useful in the validation of bile acid-responsive receptors as therapeutic targets.

  7. Application of quantitative structure-property relationship analysis to estimate the vapor pressure of pesticides.

    Science.gov (United States)

    Goodarzi, Mohammad; Coelho, Leandro dos Santos; Honarparvar, Bahareh; Ortiz, Erlinda V; Duchowicz, Pablo R

    2016-06-01

    The application of molecular descriptors in describing Quantitative Structure Property Relationships (QSPR) for the estimation of vapor pressure (VP) of pesticides is of ongoing interest. In this study, QSPR models were developed using multiple linear regression (MLR) methods to predict the vapor pressure values of 162 pesticides. Several feature selection methods, namely the replacement method (RM), genetic algorithms (GA), stepwise regression (SR) and forward selection (FS), were used to select the most relevant molecular descriptors from a pool of variables. The optimum subset of molecular descriptors was used to build a QSPR model to estimate the vapor pressures of the selected pesticides. The Replacement Method improved the predictive ability of vapor pressures and was more reliable for the feature selection of these selected pesticides. The results provided satisfactory MLR models that had a satisfactory predictive ability, and will be important for predicting vapor pressure values for compounds with unknown values. This study may open new opportunities for designing and developing new pesticide.

  8. Quantitative structure-property relationship for predicting chlorine demand by organic molecules.

    Science.gov (United States)

    Luilo, Gebhard B; Cabaniss, Stephen E

    2010-04-01

    Conventional methods for predicting chlorine demand (HOCl(dem)) due to dissolved organic matter (DOM) are based on bulk water quality parameters and ignore structural features of individual molecules that may better indicate reactivity toward the disinfectant. The Quantitative Structure-Property Relationship (QSPR) modeling approach can account for structural properties of individual molecules. Here we report a QSPR for HOCl(dem) based on eight constitutional descriptors. Model compounds with HOCl(dem) ranging from 0.1 to 13.4 mol chlorine per mole compound were divided into a calibration and cross-validation data set (N = 159) and an external validation set (N = 42). The QSPR was calibrated using multiple linear regression in a 5-way leave-many-out approach and has average R(2) = 0.86 and standard error of regression (StdE(reg)) = 1.24 mol HOCl per mole compound and p data set exceeded the critical value, suggesting that these compounds may be overextrapolated. However, root-mean-square error of prediction in the external validation was 1.17 mol HOCl per mole compound, and all compounds were predicted with +/-2.5 standardized residuals (Sresid). Application of the QSPR to model structures of NOM predicts HOCl(dem) comparable to reported measurements from natural water treatment.

  9. Development of quantitative structure property relationships for predicting the melting point of energetic materials.

    Science.gov (United States)

    Morrill, Jason A; Byrd, Edward F C

    2015-11-01

    The accurate prediction of the melting temperature of organic compounds is a significant problem that has eluded researchers for many years. The most common approach used to develop predictive models entails the derivation of quantitative structure-property relationships (QSPRs), which are multivariate linear relationships between calculated quantities that are descriptors of molecular or electronic features and a property of interest. In this report the derivation of QSPRs to predict melting temperatures of energetic materials based on descriptors calculated using the AM1 semiempirical quantum mechanical method are described. In total, the melting points and experimental crystal structures of 148 energetic materials were analyzed. Principal components analysis was performed in order to assess the relative importance and roles of the descriptors in our QSPR models. Also described are the results of k means cluster analysis, performed in order to identify natural groupings within our study set of structures. The QSPR models resulting from these analyses gave training set R(2) values of 0.6085 (RMSE = ± 15.7 °C) and 0.7468 (RMSE = ± 13.2 °C). The test sets for these clusters had R(2) values of 0.9428 (RMSE = ± 7.0 °C) and 0.8974 (RMSE = ± 8.8 °C), respectively. These models are among the best melting point QSPRs yet published for energetic materials. Copyright © 2015 Elsevier Inc. All rights reserved.

  10. Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR

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    Douglas J. Kleinc

    2006-09-01

    Full Text Available Due to their widespread use in bactericides, insecticides, herbicides, andfungicides, chlorophenols represent an important source of soil contaminants. Theenvironmental fate of these chemicals depends on their physico-chemical properties. In theabsence of experimental values for these physico-chemical properties, one can use predictedvalues computed with quantitative structure-property relationships (QSPR. As analternative to correlations to molecular structure we have studied the super-structure of areaction network, thereby developing three new QSSPR models (poset-average, cluster-expansion, and splinoid poset that can be applied to chemical compounds which can behierarchically ordered into a reaction network. In the present work we illustrate these posetQSSPR models for the correlation of the octanol/water partition coefficient (log Kow and thesoil sorption coefficient (log KOC of chlorophenols. Excellent results are obtained for allQSSPR poset models to yield: log Kow, r = 0.991, s = 0.107, with the cluster-expansionQSSPR; and log KOC, r = 0.938, s = 0.259, with the spline QSSPR. Thus, the poset QSSPRmodels predict environmentally important properties of chlorophenols.

  11. Understanding quantitative structure-property relationships uncertainty in environmental fate modeling.

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    Sarfraz Iqbal, M; Golsteijn, Laura; Öberg, Tomas; Sahlin, Ullrika; Papa, Ester; Kovarich, Simona; Huijbregts, Mark A J

    2013-04-01

    In cases in which experimental data on chemical-specific input parameters are lacking, chemical regulations allow the use of alternatives to testing, such as in silico predictions based on quantitative structure-property relationships (QSPRs). Such predictions are often given as point estimates; however, little is known about the extent to which uncertainties associated with QSPR predictions contribute to uncertainty in fate assessments. In the present study, QSPR-induced uncertainty in overall persistence (POV ) and long-range transport potential (LRTP) was studied by integrating QSPRs into probabilistic assessments of five polybrominated diphenyl ethers (PBDEs), using the multimedia fate model Simplebox. The uncertainty analysis considered QSPR predictions of the fate input parameters' melting point, water solubility, vapor pressure, organic carbon-water partition coefficient, hydroxyl radical degradation, biodegradation, and photolytic degradation. Uncertainty in POV and LRTP was dominated by the uncertainty in direct photolysis and the biodegradation half-life in water. However, the QSPRs developed specifically for PBDEs had a relatively low contribution to uncertainty. These findings suggest that the reliability of the ranking of PBDEs on the basis of POV and LRTP can be substantially improved by developing better QSPRs to estimate degradation properties. The present study demonstrates the use of uncertainty and sensitivity analyses in nontesting strategies and highlights the need for guidance when compounds fall outside the applicability domain of a QSPR.

  12. Interactions of Indole Derivatives with β-Cyclodextrin: A Quantitative Structure-Property Relationship Study.

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    Milan Šoškić

    Full Text Available Retention factors for 31 indole derivatives, most of them with auxin activity, were determined by high-performance liquid chromatography, using bonded β-cyclodextrin as a stationary phase. A three-parameter QSPR (quantitative structure-property relationship model, based on physico-chemical and structural descriptors was derived, which accounted for about 98% variations in the retention factors. The model suggests that the indole nucleus occupies the relatively apolar cavity of β-cyclodextrin while the carboxyl group of the indole -3-carboxylic acids makes hydrogen bonds with the hydroxyl groups of β-cyclodextrin. The length and flexibility of the side chain containing carboxyl group strongly affect the binding of these compounds to β-cyclodextrin. Non-acidic derivatives, unlike the indole-3-carboxylic acids, are poorly retained on the column. A reasonably well correlation was found between the retention factors of the indole-3-acetic acids and their relative binding affinities for human serum albumin, a carrier protein in the blood plasma. A less satisfactory correlation was obtained when the retention factors of the indole derivatives were compared with their affinities for auxin-binding protein 1, a plant auxin receptor.

  13. Interactions of Indole Derivatives with β-Cyclodextrin: A Quantitative Structure-Property Relationship Study.

    Science.gov (United States)

    Šoškić, Milan; Porobić, Ivana

    2016-01-01

    Retention factors for 31 indole derivatives, most of them with auxin activity, were determined by high-performance liquid chromatography, using bonded β-cyclodextrin as a stationary phase. A three-parameter QSPR (quantitative structure-property relationship) model, based on physico-chemical and structural descriptors was derived, which accounted for about 98% variations in the retention factors. The model suggests that the indole nucleus occupies the relatively apolar cavity of β-cyclodextrin while the carboxyl group of the indole -3-carboxylic acids makes hydrogen bonds with the hydroxyl groups of β-cyclodextrin. The length and flexibility of the side chain containing carboxyl group strongly affect the binding of these compounds to β-cyclodextrin. Non-acidic derivatives, unlike the indole-3-carboxylic acids, are poorly retained on the column. A reasonably well correlation was found between the retention factors of the indole-3-acetic acids and their relative binding affinities for human serum albumin, a carrier protein in the blood plasma. A less satisfactory correlation was obtained when the retention factors of the indole derivatives were compared with their affinities for auxin-binding protein 1, a plant auxin receptor.

  14. Predicting total organic halide formation from drinking water chlorination using quantitative structure-property relationships.

    Science.gov (United States)

    Luilo, G B; Cabaniss, S E

    2011-10-01

    Chlorinating water which contains dissolved organic matter (DOM) produces disinfection byproducts, the majority of unknown structure. Hence, the total organic halide (TOX) measurement is used as a surrogate for toxic disinfection byproducts. This work derives a robust quantitative structure-property relationship (QSPR) for predicting the TOX formation potential of model compounds. Literature data for 49 compounds were used to train the QSPR in moles of chlorine per mole of compound (Cp) (mol-Cl/mol-Cp). The resulting QSPR has four descriptors, calibration [Formula: see text] of 0.72 and standard deviation of estimation of 0.43 mol-Cl/mol-Cp. Internal and external validation indicate that the QSPR has good predictive power and low bias (‰<‰1%). Applying this QSPR to predict TOX formation by DOM surrogates - tannic acid, two model fulvic acids and two agent-based model assemblages - gave a predicted TOX range of 136-184 µg-Cl/mg-C, consistent with experimental data for DOM, which ranged from 78 to 192 µg-Cl/mg-C. However, the limited structural variation in the training data may limit QSPR applicability; studies of more sulfur-containing compounds, heterocyclic compounds and high molecular weight compounds could lead to a more widely applicable QSPR.

  15. Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations.

    Science.gov (United States)

    Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

    2017-01-01

    Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

  16. SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides.

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    Nesmerak, Karel; Toropov, Andrey A; Toropova, Alla P; Kohoutova, Petra; Waisser, Karel

    2013-09-01

    Optimal descriptors calculated with Simplified Molecular Input Line Entry System (SMILES) notation have been used in quantitative structure-property relationships (QSPR) of half-wave potential of N-benzylsalicylthioamides. The QSPR developed is one-variable model based on the optimal descriptors calculated with the Monte Carlo method. The approach has been checked up with three random splits into the training and test sets. Mechanistic interpretations (structural alerts related to the half-wave potential) of the model are discussed. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

  17. A Quantitative Structure Property Relationship for Prediction of Flash Point of Alkanes Using Molecular Connectivity Indices

    Institute of Scientific and Technical Information of China (English)

    Morteza Atabati; Reza Emamalizadeh

    2013-01-01

    Many structure-property/activity studies use graph theoretical indices,which are based on the topological properties of a molecule viewed as a graph.Since topological indices can be derived directly from the molecular structure without any experimental effort,they provide a simple and straightforward method for property prediction.In this work the flash point of alkanes was modeled by a set of molecular connectivity indices (x),modified molecular connectivity indices (mx(1)h) and valance molecular connectivity indices (mxv),with mxv calculated using the hydrogen perturbation.A stepwise Multiple Linear Regression (MLR) method was used to select the best indices.The predicted flash points are in good agreement with the experimental data,with the average absolute deviation 4.3 K.

  18. Quantitative Structure-property Relationship Studies on Amino Acid Conjugates of Jasmonic Acid as Defense Signaling Molecules

    Institute of Scientific and Technical Information of China (English)

    Zu-Guang Li; Ke-Xian Chen; Hai-Ying Xie; Jian-Rong Gao

    2009-01-01

    Jasmonates and related compounds, including amino acid conjugates of jasmonic acid, have regulatory functions in the signaling pathway for plant developmental processes and responses to the complex equilibrium of biotic and abiotic stress.But the molecular details of the signaling mechanism are still poorly understood. Statistically significant quantitative structure-property relationship models (r2 > 0.990) constructed by genetic function approximation and molecular field analysis were generated for the purpose of deriving structural requirements for lipophilicity of amino acid conjugates of jasmonic acid. The best models derived in the present study provide some valuable academic information in terms of the 213D-descriptors influencing the lipophilicity, which may contribute to further understanding the mechanism of exogenous application of jasmonates in their signaling pathway and designing novel analogs ofjasmonic acid as ecological pesticides.

  19. Quantitative structure-property relationship of aromatic sulfur-containing carboxylates

    Institute of Scientific and Technical Information of China (English)

    LIU Xin-hui; YANG Zhi-feng; WANG Lian-sheng

    2003-01-01

    Based on quantum chemical calculations, TLSER model (theoretical linear solvation energy relationships) and atomic charge approach were applied to model the partition properties(water solubility and octanol/water partition coefficient) of 96 aromatic sulfur-containing carboxylates, including phenylthio, phenylsulfinyl and phenylsulfonyl carboxylates. In comparison with TLSER models, the atomic charge models are more accurate and reliable to predict the partition properties of the kind of compounds. For the atomic charge models, the molecular descriptors are molecular surface area( S ), molecular shape( O ), weight( Mw ), net charges on carboxyl group( QOC ), net charges of nitrogen atoms(Q N), and the most negative atomic charge( q- ) of the solute molecule. For water solubility (log Sw ) and octanol/water partition coefficient(log Kow), the correction coefficients r2adj(adjusted for degrees of freedom) are 0.936 and 0.938, and the standard deviations are 0.364 and 0.223, respectively.

  20. Prediction on Critical Micelle Concentration of Nonionic Surfactants in Aqueous Solution: Quantitative Structure-Property Relationship Approach

    Institute of Scientific and Technical Information of China (English)

    王正武; 黄东阳; 宫素萍; 李干佐

    2003-01-01

    In order to predict the critical micelle concentration (cmc) of nonionic surfactants in aqueous solution, a quantitative structure-property relationship (QSPR) was found for 77 nonionic surfactants belonging to eight series. The best-regressed model contained four quantum-chemical descriptors, the heat of formation (△H), the molecular dipole moment (D), the energy of the lowest unoccupied molecular orbital (ELUMO) and the energy of the highest occupied molecular orbital (EHOMO) of the surfactant molecule; two constitutional descriptors, the molecular weight of surfactant (M) and the number of oxygen and nitrogen atoms (nON ) of the hydrophilic fragment of surfactant molecule; and one topological descriptor, the Kier & Hall index of zero order (KH0) of the hydrophobic fragment of the surfactant. The established general QSPR between Ig (cmc) and the descriptors produced a relevant coefficient of multiple determination: R2=0.986. When cross terms were considered, the corresponding best model contained five descriptors ELUMO, D,KH0, M and a cross term nON·KH0, Which also produced the same coefficient as the seven-parameter model.

  1. Multi-objective Modeling and Assessment of Partition Properties: A GA-Based Quantitative Structure-Property Relationship Approach

    Institute of Scientific and Technical Information of China (English)

    印春生; 刘新会; 郭卫民; 刘树深; 韩朔暌; 王连生

    2003-01-01

    In this work a multi-objective quantitative structure-property relationship (QSPR) analysis approach was reported based on the study on three partition properties of 50 aromatic sulfur-containing carboxylates. Here multi-objectives ( properties )were taken as a vector for QSPR modeling. The quantitative correlations for partition properties were developed using a ge-netic algorithm-based variable-selection approach with quantum descriptors, derived from AM1-based calculations.With the QSPR models, the aqueous solubmty, octanol/water partition coefficients and reversed-phase HPLC capacity factors of sulfur-contalning compounds were estimated and predicted.Using GA-based multivariate linear regression with cross-vali-dation procedure, a set of the most promising descriptors was selegted from a pool of 28 quantum chemical semi-empirical de-scriptors, incloding steric and electronic types, to integrally build QSPR models. The selected molecular descriptors includ-ed the net charges on carboxyl group (Qoc), the 2nd power of net ehnrges on nitrogen atoms (QN2), the net atomic charge on the sulfur atoms (Qs), the van der Waals volume of molecule (V), the most positive net atomic charge on hydrogen atoms(QH) and the measure of polarity and polarizability (π),which were main factors affecting the distribution processes of the compounds under study. The statistically best QSPR models of six descriptors were simultaneously obtained by GA-based linear regression analysis. With the selected descriptors and the QSPR equations, mechanisms of partition action of the Sulfur-containing carboxylates were able to be investigated and inter-preted.

  2. Specific catalysis of asparaginyl deamidation by carboxylic acids: kinetic, thermodynamic, and quantitative structure-property relationship analyses.

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    Connolly, Brian D; Tran, Benjamin; Moore, Jamie M R; Sharma, Vikas K; Kosky, Andrew

    2014-04-07

    Asparaginyl (Asn) deamidation could lead to altered potency, safety, and/or pharmacokinetics of therapeutic protein drugs. In this study, we investigated the effects of several different carboxylic acids on Asn deamidation rates using an IgG1 monoclonal antibody (mAb1*) and a model hexapeptide (peptide1) with the sequence YGKNGG. Thermodynamic analyses of the kinetics data revealed that higher deamidation rates are associated with predominantly more negative ΔS and, to a lesser extent, more positive ΔH. The observed differences in deamidation rates were attributed to the unique ability of each type of carboxylic acid to stabilize the energetically unfavorable transition-state conformations required for imide formation. Quantitative structure property relationship (QSPR) analysis using kinetic data demonstrated that molecular descriptors encoding for the geometric spatial distribution of atomic properties on various carboxylic acids are effective determinants for the deamidation reaction. Specifically, the number of O-O and O-H atom pairs on carboxyl and hydroxyl groups with interatomic distances of 4-5 Å on a carboxylic acid buffer appears to determine the rate of deamidation. Collectively, the results from structural and thermodynamic analyses indicate that carboxylic acids presumably form multiple hydrogen bonds and charge-charge interactions with the relevant deamidation site and provide alignment between the reactive atoms on the side chain and backbone. We propose that carboxylic acids catalyze deamidation by stabilizing a specific, energetically unfavorable transition-state conformation of l-asparaginyl intermediate II that readily facilitates bond formation between the γ-carbonyl carbon and the deprotonated backbone nitrogen for cyclic imide formation.

  3. Quantitative structure-property relationship study of acidity constants of some 9,10-anthraquinone derivatives using multiple linear regression and partial least-squares procedures.

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    Shamsipur, M; Hemmateenejad, B; Akhond, M; Sharghi, H

    2001-07-06

    A quantitative structure-property relationship study is suggested for the prediction of acidity constants of some recently synthesized 9,10-anthraquinone derivatives in binary methanol-water mixtures. Modeling of the acidity constant of the anthraquinones as a function of physicochemical parameters and mole fraction of methanol was established by means of the partial least-squares algorithm based on singular value decomposition (PLS-SVD) and multiple linear regression. The PLS-SVD procedure resulted in a better prediction ability and was found to be insensitive to noneffective descriptors. The classification of anthraquinones by the calculated descriptors was established.

  4. 2D Quantitative Structure-Property Relationship Study of Mycotoxins by Multiple Linear Regression and Support Vector Machine

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    Fereshteh Shiri

    2010-08-01

    Full Text Available In the present work, support vector machines (SVMs and multiple linear regression (MLR techniques were used for quantitative structure–property relationship (QSPR studies of retention time (tR in standardized liquid chromatography–UV–mass spectrometry of 67 mycotoxins (aflatoxins, trichothecenes, roquefortines and ochratoxins based on molecular descriptors calculated from the optimized 3D structures. By applying missing value, zero and multicollinearity tests with a cutoff value of 0.95, and genetic algorithm method of variable selection, the most relevant descriptors were selected to build QSPR models. MLRand SVMs methods were employed to build QSPR models. The robustness of the QSPR models was characterized by the statistical validation and applicability domain (AD. The prediction results from the MLR and SVM models are in good agreement with the experimental values. The correlation and predictability measure by r2 and q2 are 0.931 and 0.932, repectively, for SVM and 0.923 and 0.915, respectively, for MLR. The applicability domain of the model was investigated using William’s plot. The effects of different descriptors on the retention times are described.

  5. Design and prediction of new anticoagulants as a selective Factor IXa inhibitor via three-dimensional quantitative structure-property relationships of amidinobenzothiophene derivatives.

    Science.gov (United States)

    Gao, Jia-Suo; Tong, Xu-Peng; Chang, Yi-Qun; He, Yu-Xuan; Mei, Yu-Dan; Tan, Pei-Hong; Guo, Jia-Liang; Liao, Guo-Chao; Xiao, Gao-Keng; Chen, Wei-Min; Zhou, Shu-Feng; Sun, Ping-Hua

    2015-01-01

    Factor IXa (FIXa), a blood coagulation factor, is specifically inhibited at the initiation stage of the coagulation cascade, promising an excellent approach for developing selective and safe anticoagulants. Eighty-four amidinobenzothiophene antithrombotic derivatives targeting FIXa were selected to establish three-dimensional quantitative structure-activity relationship (3D-QSAR) and three-dimensional quantitative structure-selectivity relationship (3D-QSSR) models using comparative molecular field analysis and comparative similarity indices analysis methods. Internal and external cross-validation techniques were investigated as well as region focusing and bootstrapping. The satisfactory q (2) values of 0.753 and 0.770, and r (2) values of 0.940 and 0.965 for 3D-QSAR and 3D-QSSR, respectively, indicated that the models are available to predict both the inhibitory activity and selectivity on FIXa against Factor Xa, the activated status of Factor X. This work revealed that the steric, hydrophobic, and H-bond factors should appropriately be taken into account in future rational design, especially the modifications at the 2'-position of the benzene and the 6-position of the benzothiophene in the R group, providing helpful clues to design more active and selective FIXa inhibitors for the treatment of thrombosis. On the basis of the three-dimensional quantitative structure-property relationships, 16 new potent molecules have been designed and are predicted to be more active and selective than Compound 33, which has the best activity as reported in the literature.

  6. Predicting equilibrium vapour pressure isotope effects by using artificial neural networks or multi-linear regression - A quantitative structure property relationship approach.

    Science.gov (United States)

    Parinet, Julien; Julien, Maxime; Nun, Pierrick; Robins, Richard J; Remaud, Gerald; Höhener, Patrick

    2015-09-01

    We aim at predicting the effect of structure and isotopic substitutions on the equilibrium vapour pressure isotope effect of various organic compounds (alcohols, acids, alkanes, alkenes and aromatics) at intermediate temperatures. We attempt to explore quantitative structure property relationships by using artificial neural networks (ANN); the multi-layer perceptron (MLP) and compare the performances of it with multi-linear regression (MLR). These approaches are based on the relationship between the molecular structure (organic chain, polar functions, type of functions, type of isotope involved) of the organic compounds, and their equilibrium vapour pressure. A data set of 130 equilibrium vapour pressure isotope effects was used: 112 were used in the training set and the remaining 18 were used for the test/validation dataset. Two sets of descriptors were tested, a set with all the descriptors: number of(12)C, (13)C, (16)O, (18)O, (1)H, (2)H, OH functions, OD functions, CO functions, Connolly Solvent Accessible Surface Area (CSA) and temperature and a reduced set of descriptors. The dependent variable (the output) is the natural logarithm of the ratios of vapour pressures (ln R), expressed as light/heavy as in classical literature. Since the database is rather small, the leave-one-out procedure was used to validate both models. Considering higher determination coefficients and lower error values, it is concluded that the multi-layer perceptron provided better results compared to multi-linear regression. The stepwise regression procedure is a useful tool to reduce the number of descriptors. To our knowledge, a Quantitative Structure Property Relationship (QSPR) approach for isotopic studies is novel.

  7. A quantitative structure- property relationship of gas chromatographic/mass spectrometric retention data of 85 volatile organic compounds as air pollutant materials by multivariate methods

    Directory of Open Access Journals (Sweden)

    Sarkhosh Maryam

    2012-05-01

    Full Text Available Abstract A quantitative structure-property relationship (QSPR study is suggested for the prediction of retention times of volatile organic compounds. Various kinds of molecular descriptors were calculated to represent the molecular structure of compounds. Modeling of retention times of these compounds as a function of the theoretically derived descriptors was established by multiple linear regression (MLR and artificial neural network (ANN. The stepwise regression was used for the selection of the variables which gives the best-fitted models. After variable selection ANN, MLR methods were used with leave-one-out cross validation for building the regression models. The prediction results are in very good agreement with the experimental values. MLR as the linear regression method shows good ability in the prediction of the retention times of the prediction set. This provided a new and effective method for predicting the chromatography retention index for the volatile organic compounds.

  8. A review of quantitative structure-property relationships for the fate of ionizable organic chemicals in water matrices and identification of knowledge gaps.

    Science.gov (United States)

    Nolte, Tom M; Ragas, Ad M J

    2017-03-22

    Many organic chemicals are ionizable by nature. After use and release into the environment, various fate processes determine their concentrations, and hence exposure to aquatic organisms. In the absence of suitable data, such fate processes can be estimated using Quantitative Structure-Property Relationships (QSPRs). In this review we compiled available QSPRs from the open literature and assessed their applicability towards ionizable organic chemicals. Using quantitative and qualitative criteria we selected the 'best' QSPRs for sorption, (a)biotic degradation, and bioconcentration. The results indicate that many suitable QSPRs exist, but some critical knowledge gaps remain. Specifically, future focus should be directed towards the development of QSPR models for biodegradation in wastewater and sediment systems, direct photolysis and reaction with singlet oxygen, as well as additional reactive intermediates. Adequate QSPRs for bioconcentration in fish exist, but more accurate assessments can be achieved using pharmacologically based toxicokinetic (PBTK) models. No adequate QSPRs exist for bioconcentration in non-fish species. Due to the high variability of chemical and biological species as well as environmental conditions in QSPR datasets, accurate predictions for specific systems and inter-dataset conversions are problematic, for which standardization is needed. For all QSPR endpoints, additional data requirements involve supplementing the current chemical space covered and accurately characterizing the test systems used.

  9. Quantitative structure-property relationship modeling of water-to-wet butyl acetate partition coefficient of 76 organic solutes using multiple linear regression and artificial neural network.

    Science.gov (United States)

    Dashtbozorgi, Zahra; Golmohammadi, Hassan

    2010-12-01

    The main aim of this study was the development of a quantitative structure-property relationship method using an artificial neural network (ANN) for predicting the water-to-wet butyl acetate partition coefficients of organic solutes. As a first step, a genetic algorithm-multiple linear regression model was developed; the descriptors appearing in this model were considered as inputs for the ANN. These descriptors are principal moment of inertia C (I(C)), area-weighted surface charge of hydrogen-bonding donor atoms (HACA-2), Kier and Hall index (order 2) ((2)χ), Balaban index (J), minimum bond order of a C atom (P(C)) and relative negative-charged SA (RNCS). Then a 6-4-1 neural network was generated for the prediction of water-to-wet butyl acetate partition coefficients of 76 organic solutes. By comparing the results obtained from multiple linear regression and ANN models, it can be seen that statistical parameters (Fisher ratio, correlation coefficient and standard error) of the ANN model are better than that regression model, which indicates that nonlinear model can simulate the relationship between the structural descriptors and the partition coefficients of the investigated molecules more accurately.

  10. Notes on quantitative structure-property relationships (QSPR), part 3: density functions origin shift as a source of quantum QSPR algorithms in molecular spaces.

    Science.gov (United States)

    Carbó-Dorca, Ramon

    2013-04-05

    A general algorithm implementing a useful variant of quantum quantitative structure-property relationships (QQSPR) theory is described. Based on quantum similarity framework and previous theoretical developments on the subject, the present QQSPR procedure relies on the possibility to perform geometrical origin shifts over molecular density function sets. In this way, molecular collections attached to known properties can be easily used over other quantum mechanically well-described molecular structures for the estimation of their unknown property values. The proposed procedure takes quantum mechanical expectation value as provider of causal relation background and overcomes the dimensionality paradox, which haunts classical descriptor space QSPR. Also, contrarily to classical procedures, which are also attached to heavy statistical gear, the present QQSPR approach might use a geometrical assessment only or just some simple statistical outline or both. From an applied point of view, several easily reachable computational levels can be set up. A Fortran 95 program: QQSPR-n is described with two versions, which might be downloaded from a dedicated web site. Various practical examples are provided, yielding excellent results. Finally, it is also shown that an equivalent molecular space classical QSPR formalism can be easily developed.

  11. Linear and nonlinear quantitative structure-property relationship models for solubility of some anthraquinone, anthrone and xanthone derivatives in supercritical carbon dioxide.

    Science.gov (United States)

    Hemmateenejad, Bahram; Shamsipur, Mojtaba; Miri, Ramin; Elyasi, Maryam; Foroghinia, Farzaneh; Sharghi, Hashem

    2008-03-03

    A quantitative structure-property relation (QSPR) study was conducted on the solubility in supercritical fluid carbon dioxide (SCF-CO2) of some recently synthesized anthraquinone, anthrone and xanthone derivatives. The data set consisted of 29 molecules in various temperatures and pressures, which form 1190 solubility data. The combined data splitting-feature selection (CDFS) strategy, which previously developed in our research group, was used as descriptor selection and model development method. Modeling of the relationship between selected molecular descriptors and solubility data was achieved by linear (multiple linear regression; MLR) and nonlinear (artificial neural network; ANN) methods. The QSPR models were validated by cross-validation as well as application of the models to predict the solubility of three external set compounds, which did not have contribution in model development steps. Both linear and nonlinear methods resulted in accurate prediction whereas more accurate results were obtained by ANN model. The respective root mean square error of prediction obtained by MLR and ANN models were 0.284 and 0.095 in the term of logarithm of g solute m(-3) of SCF-CO2. A comparison was made between the models selected by CDFS method and the conventional stepwise feature selection method. It was found that the latter produced models with higher number of descriptors and lowered prediction ability, thus it can be considered as an over-fitted model.

  12. Quantitative structure-property relationships of retention indices of some sulfur organic compounds using random forest technique as a variable selection and modeling method.

    Science.gov (United States)

    Goudarzi, Nasser; Shahsavani, Davood; Emadi-Gandaghi, Fereshteh; Chamjangali, Mansour Arab

    2016-10-01

    In this work, a noble quantitative structure-property relationship technique is proposed on the basis of the random forest for prediction of the retention indices of some sulfur organic compounds. In order to calculate the retention indices of these compounds, the theoretical descriptors produced using their molecular structures are employed. The influence of the significant parameters affecting the capability of the developed random forest prediction power such as the number of randomly selected variables applied to split each node (m) and the number of trees (nt ) is studied to obtain the best model. After optimizing the nt and m parameters, the random forest model conducted for m = 70 and nt = 460 was found to yield the best results. The artificial neural network and multiple linear regression modeling techniques are also used to predict the retention index values for these compounds for comparison with the results of random forest model. The descriptors selected by the stepwise regression and random forest model are used to build the artificial neural network models. The results achieved showed the superiority of the random forest model over the other models for prediction of the retention indices of the studied compounds.

  13. Quantitative structure-property relationship studies for collision cross sections of 579 singly protonated peptides based on a novel descriptor as molecular graph fingerprint (MoGF)

    Energy Technology Data Exchange (ETDEWEB)

    Zhou Peng [Department of Chemistry, Zhejiang University, Hangzhou 310027 (China) and College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044 (China)], E-mail: ggootc@163.com; Tian Feifei [College of Bioengineering, Chongqing University, Chongqing 400044 (China); Li Zhiliang [College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044 (China) and State Key Laboratory of Chemo/Biosensing and Chemometrics, Changsha 410082 (China)], E-mail: ggootc@163.com

    2007-08-10

    Aiming at ion mobility spectrometry (IMS), computer-assisted ion mobility prediction (CAIMP) has been recently developed to simulate and predict diverse IMS behaviors in assistance of mathematics and computer science. Of that, quantitative structure-property relationship (QSPR) plays a vital role, dedicating to predict properties of unknown samples by creating statistical model based on known samples. In QSPR, the key lies in how to transform structural characteristics of target compounds into a group of numerical codes. In consideration that future IMS applications may mainly focus on intricate drug/biological systems, a novel molecular structural characterization method referring to molecular graphic fingerprint (MoGF) is proposed in this paper. In MoGF approach, radical distribution function is employed to map intrinsic interatomic correlations into a coordinate system according to a reasonable sampling interval, thus forming the characteristic graph curve which is rich in information on molecular structural characteristics, possessing of great merits in easy calculation, independent of experiments, large information contents, explicit structural meanings and intuitive expressions, etc. Consequently, MoGF is utilized to QSPR studies on 579 singly protonated peptide collision cross sections, and the constructed partial least square (PLS) regression model is confirmed to be robust and predictable by rigorous both internal and external validations, with statistics as r{sup 2} = 0.991, q{sup 2} = 0.990, RMSEE = 5.526, RMSCV = 5.572, q{sub ext}{sup 2}=0.990, r{sub ext}{sup 2}=0.990, r{sub 0,ext}{sup 2}=0.990, r{sub 0,ext}{sup '2}=0.990, k = 1.003, k' = 0.996 and RMSEP = 5.561, respectively.

  14. On the Development and Use of Large Chemical Similarity Networks, Informatics Best Practices and Novel Chemical Descriptors Towards Materials Quantitative Structure Property Relationships

    Science.gov (United States)

    Krein, Michael

    After decades of development and use in a variety of application areas, Quantitative Structure Property Relationships (QSPRs) and related descriptor-based statistical learning methods have achieved a level of infamy due to their misuse. The field is rife with past examples of overtrained models, overoptimistic performance assessment, and outright cheating in the form of explicitly removing data to fit models. These actions do not serve the community well, nor are they beneficial to future predictions based on established models. In practice, in order to select combinations of descriptors and machine learning methods that might work best, one must consider the nature and size of the training and test datasets, be aware of existing hypotheses about the data, and resist the temptation to bias structure representation and modeling to explicitly fit the hypotheses. The definition and application of these best practices is important for obtaining actionable modeling outcomes, and for setting user expectations of modeling accuracy when predicting the endpoint values of unknowns. A wide variety of statistical learning approaches, descriptor types, and model validation strategies are explored herein, with the goals of helping end users understand the factors involved in creating and using QSPR models effectively, and to better understand relationships within the data, especially by looking at the problem space from multiple perspectives. Molecular relationships are commonly envisioned in a continuous high-dimensional space of numerical descriptors, referred to as chemistry space. Descriptor and similarity metric choice influence the partitioning of this space into regions corresponding to local structural similarity. These regions, known as domains of applicability, are most likely to be successfully modeled by a QSPR. In Chapter 2, the network topology and scaling relationships of several chemistry spaces are thoroughly investigated. Chemistry spaces studied include the

  15. Structure Property Relationships of Carboxylic Acid Isosteres.

    Science.gov (United States)

    Lassalas, Pierrik; Gay, Bryant; Lasfargeas, Caroline; James, Michael J; Tran, Van; Vijayendran, Krishna G; Brunden, Kurt R; Kozlowski, Marisa C; Thomas, Craig J; Smith, Amos B; Huryn, Donna M; Ballatore, Carlo

    2016-04-14

    The replacement of a carboxylic acid with a surrogate structure, or (bio)-isostere, is a classical strategy in medicinal chemistry. The general underlying principle is that by maintaining the features of the carboxylic acid critical for biological activity, but appropriately modifying the physicochemical properties, improved analogs may result. In this context, a systematic assessment of the physicochemical properties of carboxylic acid isosteres would be desirable to enable more informed decisions of potential replacements to be used for analog design. Herein we report the structure-property relationships (SPR) of 35 phenylpropionic acid derivatives, in which the carboxylic acid moiety is replaced with a series of known isosteres. The data set generated provides an assessment of the relative impact on the physicochemical properties that these replacements may have compared to the carboxylic acid analog. As such, this study presents a framework for how to rationally apply isosteric replacements of the carboxylic acid functional group.

  16. A Quantitative Structure-Property Relationship (QSPR Study of Aliphatic Alcohols by the Method of Dividing the Molecular Structure into Substructure

    Directory of Open Access Journals (Sweden)

    Bin Cheng

    2011-04-01

    Full Text Available A quantitative structure–property relationship (QSPR analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP, n-octanol–water partition coefficient (lg POW, water solubility (lg W and the chromatographic retention indices (RI on different polar stationary phases. In order to investigate the quantitative structure–property relationship of aliphatic alcohols, the molecular structure ROH is divided into two parts, R and OH to generate structural parameter. It was proposed that the property is affected by three main factors for aliphatic alcohols, alkyl group R, substituted group OH, and interaction between R and OH. On the basis of the polarizability effect index (PEI, previously developed by Cao, the novel molecular polarizability effect index (MPEI combined with odd-even index (OEI, the sum eigenvalues of bond-connecting matrix (SX1CH previously developed in our team, were used to predict the property of aliphatic alcohols. The sets of molecular descriptors were derived directly from the structure of the compounds based on graph theory. QSPR models were generated using only calculated descriptors and multiple linear regression techniques. These QSPR models showed high values of multiple correlation coefficient (R > 0.99 and Fisher-ratio statistics. The leave-one-out cross-validation demonstrated the final models to be statistically significant and reliable.

  17. Structure Property Relationships of Biobased Epoxy Resins

    Science.gov (United States)

    Maiorana, Anthony Surraht

    The thesis is about the synthesis, characterization, development, and application of epoxy resins derived from sustainable feedstocks such as lingo-cellulose, plant oils, and other non-food feedstocks. The thesis can be divided into two main topics 1) the synthesis and structure property relationship investigation of new biobased epoxy resin families and 2) mixing epoxy resins with reactive diluents, nanoparticles, toughening agents, and understanding co-curing reactions, filler/matrix interactions, and cured epoxy resin thermomechanical, viscoelastic, and dielectric properties. The thesis seeks to bridge the gap between new epoxy resin development, application for composites and advanced materials, processing and manufacturing, and end of life of thermoset polymers. The structures of uncured epoxy resins are characterized through traditional small molecule techniques such as nuclear magnetic resonance, high resolution mass spectrometry, and infrared spectroscopy. The structure of epoxy resin monomers are further understood through the process of curing the resins and cured resins' properties through rheology, chemorheology, dynamic mechanical analysis, tensile testing, fracture toughness, differential scanning calorimetry, scanning electron microscopy, thermogravimetric analysis, and notched izod impact testing. It was found that diphenolate esters are viable alternatives to bisphenol A and that the structure of the ester side chain can have signifi-cant effects on monomer viscosity. The structure of the cured diphenolate based epoxy resins also influence glass transition temperature and dielectric properties. Incorporation of reactive diluents and flexible resins can lower viscosity, extend gel time, and enable processing of high filler content composites and increase fracture toughness. Incorpora-tion of high elastic modulus nanoparticles such as graphene can provide increases in physical properties such as elastic modulus and fracture toughness. The synthesis

  18. Design and prediction of new anticoagulants as a selective Factor IXa inhibitor via three-dimensional quantitative structure-property relationships of amidinobenzothiophene derivatives

    Directory of Open Access Journals (Sweden)

    Gao JS

    2015-03-01

    Full Text Available Jia-Suo Gao,1* Xu-Peng Tong,2* Yi-Qun Chang,1 Yu-Xuan He,1 Yu-Dan Mei,1 Pei-Hong Tan,1 Jia-Liang Guo,1 Guo-Chao Liao,3 Gao-Keng Xiao,1 Wei-Min Chen,1 Shu-Feng Zhou,4 Ping-Hua Sun1 1Guangdong Province Key Laboratory of Pharmacodynamic Constituents of Traditional Chinese Medicine and New Drugs Research, College of Pharmacy, Jinan University, Guangzhou, People’s Republic of China; 2College of Pharmacy, China Pharmaceutical University, Nanjing, People’s Republic of China; 3Department of Chemistry, Wayne State University, Detroit, Michigan, USA; 4College of Pharmacy, University of South Florida, Tampa, FL, USA *These authors contributed equally to this work Abstract: Factor IXa (FIXa, a blood coagulation factor, is specifically inhibited at the initiation stage of the coagulation cascade, promising an excellent approach for developing selective and safe anticoagulants. Eighty-four amidinobenzothiophene antithrombotic derivatives targeting FIXa were selected to establish three-dimensional quantitative structure–activity relationship (3D-QSAR and three-dimensional quantitative structure–selectivity relationship (3D-QSSR models using comparative molecular field analysis and comparative similarity indices analysis methods. Internal and external cross-validation techniques were investigated as well as region focusing and bootstrapping. The satisfactory q2 values of 0.753 and 0.770, and r2 values of 0.940 and 0.965 for 3D-QSAR and 3D-QSSR, respectively, indicated that the models are available to predict both the inhibitory activity and selectivity on FIXa against Factor Xa, the activated status of Factor X. This work revealed that the steric, hydrophobic, and H-bond factors should appropriately be taken into account in future rational design, especially the modifications at the 2'-position of the benzene and the 6-position of the benzothiophene in the R group, providing helpful clues to design more active and selective FIXa inhibitors for the

  19. Quantitative structure-property relationship study of the solubility of thiazolidine-4-carboxylic acid derivatives using ab initio and genetic algorithm-partial least squares

    Institute of Scientific and Technical Information of China (English)

    Ali Niazi; Saeed Jameh-Bozorghi; Davood Nori-Shargh

    2007-01-01

    A quantitative structure-activity relationships (QSAR) study is suggested for the prediction of solubility of some thiazolidine-4-carboxylic acid derivatives in aqueous solution. Ab initio theory was used to calculate some quantum chemical descriptors including electrostatic potentials and local charges at each atom, HOMO and LUMO energies, etc. Modeling of the solubility of thiazolidine4-carboxylic acid derivatives as a function of molecular structures was established by means of the partial least squares (PLS). The subset of descriptors, which resulted in the low prediction error, was selected by genetic algorithm. This model was applied for the prediction of the solubility of some thiazolidine-4-carboxylic acid derivatives, which were not in the modeling procedure. The relative errors of prediction lower that -4% was obtained by using GA-PLS method. The resulted model showed high prediction ability with RMSEP of 3.8836 and 2.9500 for PLS and GA-PLS models, respectively.

  20. Study of physicochemical interaction of aryloxyaminopropanol derivatives with teicoplanin and vancomycin phases in view of quantitative structure-property relationship studies.

    Science.gov (United States)

    Boronová, Katarína; Lehotay, Jozef; Hroboňová, Katarína; Armstrong, Daniel W

    2013-08-02

    The aim of this work was to study the physicochemical interactions between chiral stationary phases and chiral molecules and to elucidate which of the specific interactions are more or less important. The HPLC separation of 58 aryloxyaminopropanols was performed on two chiral stationary phases containing the macrocyclic antibiotics teicoplanin or vancomycin and using a methanol/acetonitrile/acetic acid/triethylamine mobile phase (volume ratios 45/55/0.3/0.2). The resolution of enantiomers (Rij) as the target variable was predicted for the mentioned kind of compounds by means of thoroughly selected descriptors provided by the applied Dragon software. The created QSPR models can be considered as a way to explore and discover new relationships or interactions between the quantitative structure and resolution of enantiomers. For calculation and validation of the QSPR models, different modelling methodologies were applied based on MLR (multiple linear regression) and ANN (artificial neural network) techniques. Both methods exhibit an ability for successful prediction of the enantioresolution characteristics of the studied molecules. The results seem to demonstrate that it is possible to predict resolution values of enantiomeric separations of related compounds on given chromatographic systems.

  1. 脂肪族含氧有机物沸点的定量构效关系%Quantitative structure-property relationship of normal boiling point of aliphatic oxygen-containing organic compounds

    Institute of Scientific and Technical Information of China (English)

    刘万强; 曹晨忠

    2012-01-01

    The descriptors of polarizability effect index (PEI),the number of effective carbon (Nc,e(f)> the differences in PEI and Nc,eff between the branching chain and straight chain isomers,SPEI and δ Nc,eff,are derived from molecular structure. The quantitative structure-property relationships (QSPRs) between these descriptors and boiling points of 520 aliphatic alcohols,ethers,aldehydes,ketones,acids,and esters were obtained separately. The QSPRs between these descriptors and boiling points were developed for 520 aliphatic oxygen-containing organic compounds by best subsets regression method. For the training set,the correlation coefficient R2 is 0. 9946 and the standard deviation GO is 6. 70 K. For the test set,R2 is 0. 9857 and s is 6. 10 K. The average relative error is 1. 19%. According to the regression equation,the influences of the number of effective carbon of alkyl,the role of functional groups and their interaction on the boiling point were analyzed. These results showed a good correlation between the boiling points of organic compounds and these descriptors derived from PEI for aliphatic alcohols,ethers,aldehydes,ketones,acids,and esters.

  2. 部分有机锡化合物定量结构-性质关系研究%Study of selected organotin compounds′ quantitative structure-property relationship

    Institute of Scientific and Technical Information of China (English)

    全燮; 陈景文; 王帅杰; 陈硕; 薛大明; 赵雅芝

    2001-01-01

    应用偏最小二乘(PLS)算法,采用量子化学PM3算法计算得到的量子化学参数,得到了部分有机锡化合物的正辛醇-水分配系数(logKow)的定量结构-性质关系(QSPR)模型.应用该模型,可以对其他有机锡分子的log Kow进行初步预测.影响有机锡分子log Kow大小的主要因素是分子的大小;相对分子质量较大的分子,其log Kow值较大.此外,分子最高占据轨道能(Ehomo)对有机锡化合物log Kow的大小也有一定的影响;Ehomo较大的分子,其log Kow值也较大.%By means of Partial Least Squares (PLS) method, based on thequantum chemical descriptors computed from PM3 Hamiltonian, quantitative structure-property relationship (QSPR) on logarithm of n-octanol-water partition coefficient (log Kow) of selected organotin compounds was obtained. The QSPR obtained c an be used for the initial prediction of other organotin compounds. The size of the molecules is a main factor affecting the log Kow. Organotin compounds with large molecular weight usually have great log Kow values. In addition, the effect of the energy of the highest occupied molecular orbital (Ehomo) on the log Kow cannot be neglected. Organotin compounds with large Ehomo tend to have great log Kow values.

  3. Structure/property relationships in non-linear optical materials

    Energy Technology Data Exchange (ETDEWEB)

    Cole, J.M. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)]|[Durham Univ. (United Kingdom); Howard, J.A.K. [Durham Univ. (United Kingdom); McIntyre, G.J. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)

    1997-04-01

    The application of neutrons to the study of structure/property relationships in organic non-linear optical materials (NLOs) is described. In particular, charge-transfer effects and intermolecular interactions are investigated. Charge-transfer effects are studied by charge-density analysis and an example of one such investigation is given. The study of intermolecular interactions concentrates on the effects of hydrogen-bonding and an example is given of two structurally similar molecules with very disparate NLO properties, as a result of different types of hydrogen-bonding. (author). 3 refs.

  4. Structure-Property Relationships of Solids in Pharmaceutical Processing

    Science.gov (United States)

    Chattoraj, Sayantan

    Pharmaceutical development and manufacturing of solid dosage forms is witnessing a seismic shift in the recent years. In contrast to the earlier days when drug development was empirical, now there is a significant emphasis on a more scientific and structured development process, primarily driven by the Quality-by-Design (QbD) initiatives of US Food and Drug Administration (US-FDA). Central to such an approach is the enhanced understanding of solid materials using the concept of Materials Science Tetrahedron (MST) that probes the interplay between four elements, viz., the structure, properties, processing, and performance of materials. In this thesis work, we have investigated the relationships between the structure and those properties of pharmaceutical solids that influence their processing behavior. In all cases, we have used material-sparing approaches to facilitate property assessment using very small sample size of materials, which is a pre-requisite in the early stages of drug development when the availability of materials, drugs in particular, is limited. The influence of solid structure, either at the molecular or bulk powder levels, on crystal plasticity and powder compaction, powder flow, and solid-state amorphization during milling, has been investigated in this study. Through such a systematic evaluation, we have captured the involvement of structure-property correlations within a wide spectrum of relevant processing behaviors of pharmaceutical solids. Such a holistic analysis will be beneficial for addressing both regulatory and scientific issues in drug development.

  5. Bio-related noble metal nanoparticle structure property relationships

    Science.gov (United States)

    Leonard, Donovan Nicholas

    Structure property relationships of noble metal nanoparticles (NPs) can be drastically different than bulk properties of the same metals. This research study used state-of-the-art analytical electron microscopy and scanned probe microscopy to determine material properties on the nanoscale of bio-related Au and Pd NPs. Recently, it has been demonstrated the self-assembly of Au NPs on functionalized silica surfaces creates a conductive surface. Determination of the aggregate morphology responsible for electron conduction was studied by atomic force microscopy (AFM) and scanning electron microscopy (SEM). In addition, changes in the electrical properties of the substrates after low temperature (encapsulate Au NPs. Results indicated the sol-gel deposited SiO2 had a band gap energy of ˜8.9eV, bulk plasmon-peak energy of ˜25.5eV and chemical composition of stoichiometric SiO2. Lastly, an attempt to elicit structure property relationships of novel RNA mediated Pd hexagon NPs was performed. Selected area electron diffraction (SAD), low voltage scanning transmission electron microscopy (LV-STEM), electron energy loss spectroscopy (EELS) and energy dispersive spectroscopy (EDS) were chosen for characterization of atomic ordering, chemical composition and optoelectronic properties of the novel nanostructures. Data from control experiments found the hexagons could be made without RNA and confirmed the presence of nanocrystalline Pd metal NPs in unpurified Pd2(DBA)3 reagent powder. Furthermore, the study determined the hexagon platelets to have a chemical composition of ˜90at% carbon and ˜10at% Pd and a lattice parameter corresponding to molecular crystals of Pd2(DBA)3 precursor, not Pd metal.* *This dissertation is a compound document (contains both a paper copy and a CD as part of the dissertation). The CD requires the following system requirements: Windows MediaPlayer or RealPlayer.

  6. Oxide Thermoelectric Materials: A Structure-Property Relationship

    Science.gov (United States)

    Nag, Abanti; Shubha, V.

    2014-04-01

    Recent demand for thermoelectric materials for power harvesting from automobile and industrial waste heat requires oxide materials because of their potential advantages over intermetallic alloys in terms of chemical and thermal stability at high temperatures. Achievement of thermoelectric figure of merit equivalent to unity ( ZT ≈ 1) for transition-metal oxides necessitates a second look at the fundamental theory on the basis of the structure-property relationship giving rise to electron correlation accompanied by spin fluctuation. Promising transition-metal oxides based on wide-bandgap semiconductors, perovskite and layered oxides have been studied as potential candidate n- and p-type materials. This paper reviews the correlation between the crystal structure and thermoelectric properties of transition-metal oxides. The crystal-site-dependent electronic configuration and spin degeneracy to control the thermopower and electron-phonon interaction leading to polaron hopping to control electrical conductivity is discussed. Crystal structure tailoring leading to phonon scattering at interfaces and nanograin domains to achieve low thermal conductivity is also highlighted.

  7. Structure-property relationships in graphene/polymer nanocomposites

    Science.gov (United States)

    Iqbal, Muhammad Z.

    Graphene's unique combination of excellent electrical, thermal, and mechanical properties can provide multi-functional reinforcement for polymer nanocomposites. However, poor dispersion of graphene in non-polar polyolefins limits its applications as a universal filler. Thus, the overall goal of this thesis was to improve graphene's dispersion in graphene/polyolefin nanocomposites and develop processing-structure-property relationships. A new polymer matrix was synthesized by blending polyethylene (PE) with oxidized polyethylene (OPE). Inclusion of OPE in PE produced miscible blends, but the miscibility decreased with increasing OPE loading. Meanwhile, the Young's modulus of blends increased with increasing OPE concentration, attributed to decreased long period order in PE and increased crystallinity. In addition, the miscibility of OPE in PE substantially reduced the viscosity of blends. Using thermally reduced graphene (TRG) produced by simultaneous thermal exfoliation and reduction of graphite oxide, electrically conductive nanocomposites were manufactured by incorporating TRG in PE/OPE blends via solution blending. The rheological and electrical percolations decreased substantially to 0.3 and 0.13 vol% of TRG in PE/OPE/TRG nanocomposites compared to 1.0 and 0.3 vol% in PE/TRG nanocomposites. Improved dispersion of TRG in blends was attributed to increased TRG/polymer interactions, leading to high aspect ratio of the dispersed TRG. A universal Brownian dispersion mechanism for graphene was concluded similar to that of carbon nanotubes, following the Doi-Edwards theory. Furthermore, the improved dispersion of TRG correlated with the formation of surface fractals in PE/OPE/TRG nanocomposites, whereas the poor dispersion of TRG in PE led to the formation of only mass fractals. Moreover, graphene and carbon black (CB) were combined as a synergic filler for manufacturing electrically conductive PE nanocomposites. Smaller fractals were observed at lower CB

  8. Structure-property relationships in polymers for dielectric capacitors

    Science.gov (United States)

    Gupta, Sahil

    Effective energy storage is a key challenge of the 21st century that has fueled research in the area of energy storage devices. In this dissertation, structure-property relationships have been evaluated for polymers that might be suitable for storing energy in high-energy density, high-temperature capacitors. Firstly, hydroxyl-modified polypropylenes (PPOH) were synthesized by copolymerization of the propylene and undecenyloxytrimethylsilane monomers. The presence of H-bonding in PPOH copolymers increased their glass-transition temperature. Steric hindrance by the comonomer reduced the PP crystal growth rate and crystal size, resulting in a melting point depression. The comonomer was restricted outside the crystalline domains leaving the alpha-monoclinic crystal structure of PP unaffected, but increasing the fold-surface free energy. Crystallization was slower for PPOH copolymers than PP, but exhibited a skewed bell curve as a function of hydroxyl concentration. H-bonding persisted even at melt temperatures up to 250°C resulting in a higher elasticity and viscosity for PPOH copolymers. Secondly, sulfonated poly(ether ether ketone) (HSPEEK) was synthesized by sulfonating PEEK with sulfuric acid, and further neutralized with Zn to obtain ZnSPEEK. The thermal and dielectric properties of SPEEK were compared with PEEK. The glass-transition increased and melting point were high enough to enable the use of polymer at 180°C. The incorporation of sulfonic groups in PEEK increased the dielectric constant. HSPEEK had a higher dielectric constant than ZnSPEEK due to higher dipolar mobility, but the dielectric loss was also higher for HSPEEK due to electrode polarization and DC conduction. These results were consistent with our observations from sulfonated polystyrene (HSPS), which was used as a >model&lang' polymer. Lastly, commercial poly(4-methyl-1-pentene) (P4MP) was characterized to check its viability as a high-temperature polymer dielectric. Thermal stability up to

  9. Quantitative Structure-Property Relationship of the Critical Micelle Concentration of Different Classes of Surfactants%多种类表面活性剂临界胶束浓度定量构效关系

    Institute of Scientific and Technical Information of China (English)

    朱志臣; 王强; 贾青竹; 汤红梅; 马沛生

    2013-01-01

      表面活性剂的临界胶束浓度(CMC)是个非常重要的物质特性参数, CMC在研究表面活性剂的工业应用和生物利用方面发挥着关键作用.本工作提出了一个新的拓扑指数—扩展距离矩阵,建立了一个稳定的构效关系模型,并对175种表面活性剂的临界胶束浓度进行了计算预测.结果表明,基于新的拓扑指数建立的构效关系模型计算临界胶束浓度能给出稳定可靠的预测结果,其预测结果相关性系数R2(training set)=0.9295,平均相对偏差ARD(training set)=8.20%, R2(testing set)=0.9257, ARD(testing set)=6.76%.与文献中模型预测结果的对比表明,本工作在稳定性和可靠性上均有显著改善.%Critical micel e concentration (CMC) is one of the most useful parameters for the characterization of surfactants; thus, CMC plays an important role in the investigation of the surfactantsʹproperties for industrial applications and biological utilizations. The fol owing study presents a stable and accurate structure-property relationship model for the prediction of CMC for a diverse set of 175 surfactants using a new topological index, the extended distance matrix. Research indicates that the new model based on this topological index is very efficient and provides satisfactory results. The high-quality prediction model is evidenced by an R2 (square correlation coefficient) value of 0.9295 and an average relative difference (ARD) value of 8.20% for the training set, an R2 value of 0.9257 and an ARD value of 6.76% for the testing set. Comparison results with reference models demonstrate that this new method based on the topological index results in significant improvements, both in accuracy and stability for predicting CMC of surfactants.

  10. Structure-property relationships of multiferroic materials: A nano perspective

    Science.gov (United States)

    Bai, Feiming

    The integration of sensors, actuators, and control systems is an ongoing process in a wide range of applications covering automotive, medical, military, and consumer electronic markets. Four major families of ceramic and metallic actuators are under development: piezoelectrics, electrostrictors, magnetostrictors, and shape-memory alloys. All of these materials undergo at least two phase transformations with coupled thermodynamic order parameters. These transformations lead to complex domain wall behaviors, which are driven by electric fields (ferroelectrics), magnetic fields (ferromagnetics), or mechanical stress (ferroelastics) as they transform from nonferroic to ferroic states, contributing to the sensing and actuating capabilities. This research focuses on two multiferroic crystals, Pb(Mg1/3Nb 2/3)O3-PbTiO3 and Fe-Ga, which are characterized by the co-existence and coupling of ferroelectric polarization and ferroelastic strain, or ferro-magnetization and ferroelastic strain. These materials break the conventional boundary between piezoelectric and electrostrictors, or magnetostrictors and shape-memory alloys. Upon applying field or in a poled condition, they yield not only a large strain but also a large strain over field ratio, which is desired and much benefits for advanced actuator and sensor applications. In this thesis, particular attention has been given to understand the structure-property relationships of these two types of materials from atomic to the nano/macro scale. X-ray and neutron diffraction were used to obtain the lattice structure and phase transformation characteristics. Piezoresponse and magnetic force microscopy were performed to establish the dependence of domain configurations on composition, thermal history and applied fields. It has been found that polar nano regions (PNRs) make significant contributions to the enhanced electromechanical properties of PMN-x%PT crystals via assisting intermediate phase transformation. With increasing PT

  11. Structure-property relationships in silica-siloxane nanocomposite materials

    Energy Technology Data Exchange (ETDEWEB)

    Ulibarri, T.A.; Derzon, D.K.; Wang, L.C.

    1997-03-01

    The simultaneous formation of a filler phase and a polymer matrix via in situ sol-gel techniques provides silica-siloxane nanocomposite materials of high strength. This study concentrates on the effects of temperature and relative humidity on a trimodal polymer system in an attempt to accelerate the reaction as well as evaluate subtle process- structure-property relations. It was found that successful process acceleration is only viable for high humidity systems when using the tin(IV) catalyst dibutyltin dilaurate. Processes involving low humidity were found to be very temperature and time dependent. Bimodal systems were investigated and demonstrated that the presence of a short-chain component led to enhanced material strength. This part of the study also revealed a link between the particle size and population density and the optimization of material properties.

  12. Structure-property relationships of flexible polyurethane foams

    Science.gov (United States)

    Aneja, Ashish

    This study examined several features of flexible polyurethane foams from a structure-property perspective. A major part of this dissertation addresses the issue of connectivity of the urea phase and its influence on mechanical and viscoelastic properties of flexible polyurethane foams and their plaque counterparts. Lithium salts (LiCl and LiBr) were used as additives to systematically alter the phase separation behavior, and hence the connectivity of the urea phase at different scale lengths. Macro connectivity, or the association of the large scale urea rich aggregates typically observed in flexible polyurethane foams was assessed using SAXS, TEM, and AFM. These techniques showed that including a lithium salt in the foam formulation suppressed the formation of the urea aggregates and thus led to a loss in the macro level connectivity of the urea phase. WAXS and FTIR were used to demonstrate that addition of LiCl or LiBr systematically disrupted the local ordering of the hard segments within the microdomains, i.e., it led to a reduction of micro level connectivity or the regularity in segmental packing of the urea phase. Based on these observations, the interaction of the lithium salt was thought to predominantly occur with the urea hard segments, and this hypothesis was confirmed using quantum mechanical calculations. Another feature of this research investigated model trisegmented polyurethanes based on monofunctional polyols, or "monos", with water-extended toluene diisocyanate (TDI) based hard segments. The formulations of the monol materials were maintained similar to those of flexible polyurethane foams with the exceptions that the conventional polyol was substituted by an oligomeric monofunctional polyether of ca. 1000 g/mol molecular weight. Plaques formed from these model systems were shown to be solid materials even at their relatively low molecular weights of 3000 g/mol and less, AFM phase images, for the first time, revealed the ability of the hard

  13. Composition-Structure-Property Relationships in Boroaluminosilicate Glasses

    DEFF Research Database (Denmark)

    Zheng, Qiuju; Potuzak, M.; Mauro, J.C.

    2012-01-01

    The complicated structural speciation in boroaluminosilicate glasses leads to a mixed network former effect yielding nonlinear variation in many macroscopic properties as a function of chemical composition. Here we study the composition–structure–property relationships in a series of sodium...... boroaluminosilicate glasses from peralkaline to peraluminous compositions by substituting Al2O3 for SiO2. Our results reveal a pronounced change in all the measured physical properties (density, elastic moduli, hardness, glass transition temperature, and liquid fragility) around [Al2O3]–[Na2O]=0. The structural...

  14. Composition-Structure-Property Relationships in Boroaluminosilicate Glasses

    DEFF Research Database (Denmark)

    Zheng, Qiuju; Potuzak, M.; Mauro, J.C.

    2012-01-01

    boroaluminosilicate glasses from peralkaline to peraluminous compositions by substituting Al2O3 for SiO2. Our results reveal a pronounced change in all the measured physical properties (density, elastic moduli, hardness, glass transition temperature, and liquid fragility) around [Al2O3]–[Na2O]=0. The structural......The complicated structural speciation in boroaluminosilicate glasses leads to a mixed network former effect yielding nonlinear variation in many macroscopic properties as a function of chemical composition. Here we study the composition–structure–property relationships in a series of sodium...

  15. Efficiently mapping structure-property relationships of gas adsorption in porous materials: application to Xe adsorption.

    Science.gov (United States)

    Kaija, A R; Wilmer, C E

    2017-09-08

    Designing better porous materials for gas storage or separations applications frequently leverages known structure-property relationships. Reliable structure-property relationships, however, only reveal themselves when adsorption data on many porous materials are aggregated and compared. Gathering enough data experimentally is prohibitively time consuming, and even approaches based on large-scale computer simulations face challenges. Brute force computational screening approaches that do not efficiently sample the space of porous materials may be ineffective when the number of possible materials is too large. Here we describe a general and efficient computational method for mapping structure-property spaces of porous materials that can be useful for adsorption related applications. We describe an algorithm that generates random porous "pseudomaterials", for which we calculate structural characteristics (e.g., surface area, pore size and void fraction) and also gas adsorption properties via molecular simulations. Here we chose to focus on void fraction and Xe adsorption at 1 bar, 5 bar, and 10 bar. The algorithm then identifies pseudomaterials with rare combinations of void fraction and Xe adsorption and mutates them to generate new pseudomaterials, thereby selectively adding data only to those parts of the structure-property map that are the least explored. Use of this method can help guide the design of new porous materials for gas storage and separations applications in the future.

  16. Processing-structure-property relationships of carbon nanotube and nanoplatelet enabled piezoresistive sensors

    Science.gov (United States)

    Luo, Sida

    Individual carbon nanotubes (CNTs) possess excellent piezoresistive performance, which is manifested by the significant electrical resistance change when subject to mechanical deformation. In comparison to individual CNTs, the CNT thin films, formed by a random assembly of individual tubes or bundles, show much lower piezoresistive sensitivity. Given the progress made to date in developing CNT ensemble based-piezoresistive sensors, the related piezoresistive mechanism(s) are still not well understood. The crucial step to obtain a better understanding of this issue is to study the effects of CNT structure in the dispersion on the piezoresistivity of CNT ensemble based-piezoresistive sensors. To reach this goal, my Ph.D. research first focuses on establishing the processing-structure-property relationship of SWCNT thin film piezoresistive sensors. The key accomplishment contains: 1) developing the combined preparative ultracentrifuge method (PUM) and dynamic light scattering (DLS) method to quantitatively characterized SWCNT particle size in dispersions under various sonication conditions; 2) designing combined ultrasonication and microfluidization processing protocol for high throughput and large-scale production of high quality SWCNT dispersions; 3) fabricating varied SWCNT thin film piezoresistive sensors through spray coating technique and immersion-drying post-treatment; and 4) investigating the effect of microstructures of SWCNTs on piezoresistivity of SWCNT thin film sensors. This experimental methodology for quantitative and systematic investigation of the processing-structure-property relationships provides a means for the performance optimization of CNT ensemble based piezoresistive sensors. As a start to understand the piezoresistive mechanism, the second focus of my Ph.D. research is studying charge transport behaviors in SWCNT thin films. It was found that the temperature-dependent sheet resistance of SWCNT thin films could be explained by a 3D variable

  17. Quantitative Structure-Property Relationship for Polychlorinated Biphenyls: Toxicity and Structure by Density Functional Theory%基于密度泛函理论计算的多氯联苯毒性的定量结构-性质关系研究

    Institute of Scientific and Technical Information of China (English)

    龙杰义; 易海波; 刘星楷; 汪易非

    2012-01-01

    Polychlorinated biphenyls(PCBs) with hydrophobicity,lipophilicity and high toxicity,are a group of synthetic persistent organic contaminants,and have caused people widespread concern.In this work,density functional theory(DFT) was employed to calculate some structural parameters of PCBs,such as the negative charge density of the benzene ring(Q),ELUMO,electrophilicity index(ω),and the relationship of toxicity of PCBs with coplanarity,the number of substituted chlorines(NCl),Q,and ω was also investigated.Using SPSS17 program,the relevancy of these structural parameters with n-octanol-water partition coefficients(KOW) was analyzed,and multiple linear regression equations of lg KOW for PCBs were constructed.Tests of these quantitative structure-property relationship(QSPR) equations were performed to ensure the stability using cross-validation method,and those equations were also used to predict the toxicity of PCBs.The established QSPR equation based on NCl and ω is simple and reliable,and the predicted lg KOWvalues of PCBs agree well with experimental results.%多氯联苯(PCBs)是一类人工合成的难降解有机物,疏水亲油、毒性大,引起了人们普遍关注.通过密度泛函理论(DFT)计算获得PCBs苯环上的负电荷密度(Q)、最低空轨道能量(ELUMO)、亲电指数(ω)等结构参数,并分析了PCBs毒性与其苯环间的共平面性、氯原子取代数(NCl)、Q以及ω等结构参数之间的关系.采用SPSS17统计软件分析了上述结构参数与PCBs毒性表征量正辛醇-水分配系数(KOW)的关联度,并构建lg KOW的多元线性回归方程.采用"交叉检验"方法检验所构建的lg KOW定量结构-性质关系(QSPR)方程的稳定性,并用于预测PCBs的毒性.由NCl和ω构造出的QSPR方程简单实用、可靠,PCBs的lg KOW计算值与实验结果吻合良好.

  18. Structure-property relationships in self-assembling peptide hydrogels, homopolypeptides and polysaccharides

    Science.gov (United States)

    Hule, Rohan A.

    The main objective of this dissertation is to investigate quantitative structure-property relationships in a variety of molecular systems including de novo designed peptides, peptide amphiphiles, polysaccharides and high molecular weight polypeptides. Peptide molecules consisting of 20 amino acids were designed to undergo thermally triggered intramolecular folding into asymmetric beta-hairpins and intermolecular self-assembly via a strand swapping mechanism into physically crosslinked fibrillar hydrogels. The self-assembly mechanism was confirmed by multiple characterization techniques such as circular dichroism and FITR spectroscopy, atomic force and transmission electron microscopy and small angle neutron scattering. Three distinct fibrillar nanostructures, i.e. non-twisted, twisted and laminated were produced, depending on the degree of strand asymmetry and peptide registry. Differences in the fibrillar morphology have a direct consequence on the mechanical properties of the hydrogels, with the laminated hydrogels exhibiting a significantly higher elastic modulus as compared to the twisted or non-twisted fibrillar hydrogels. SANS and cryo-TEM data reveal that the self-assembled fibrils form networks that are fractal in nature. Models employed to elucidate the fractal behavior can relate changes in the correlation lengths, low q (network), and high q (fibrillar) fractal exponents to the distinct fibrillar nanomorphology. The fractal dimension of the networks varies significantly, from a mass to a surface fractal and can be directly related to the local fibrillar morphology and changes in the peptide concentration. Transitions in the fractal behavior seen in the high q regime can be attributed to self-assembly kinetics. An identical model can be used to establish a direct correlation between the bulk properties and changes in both, the network density and underlying morphology, of a modified peptide-based hydrogel. As in the case of asymmetric peptides, changes in

  19. Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels Développement d’un outil d’aide à la formulation des carburants alternatifs utilisant des méthodes QSPR (Quantitative Structure Property Relationship: application aux carburéacteurs

    Directory of Open Access Journals (Sweden)

    Saldana D.A.

    2013-06-01

    Full Text Available Alternative fuels are a promising solution for road transport but also for aircraft. In the aviation field, a huge amount of work has been done in the past years with the approval to use up to 50 % by volume of SPK (Synthetic Paraffinic Kerosene in blends with conventional fossil Jet A-1. SPK are Fischer-Tropsch (FT fuels but also Hydroprocessed Esters and Fatty Acids (HEFA. However, these alternative fuels can have different chemical properties depending on the process used for their production. These properties include normal to iso paraffin ratio, carbon chain length and level of branching. R&D studies of alternative fuels are based on the evaluation of products coming from identified production processes. However, it appears that a better way of studying them could be firstly to determine the best chemical composition regarding aviation problems and secondly to find the best process and finishing process in order to obtain such a product. The objective of this work is to design a tool that aims to guide the future formulation of alternative fuels for aviation through the prediction of targeted physical properties. Thus, it is proposed to apply a methodology that identifies relationships between the structure and properties of a molecule (QSPR for Quantitative Structure Property Relationship, with the aim of establishing predictive models. These models will be built for hydrocarbons (normal and iso paraffins, naphthenes, aromatics, etc. and oxygenated compounds (esters and alcohols. For aviation, oxygenated compounds are not considered as a drop-in fuel. It could be seen as a disruptive solution in a long term view. There are concerns with oxygenates in aviation that are covered in this paper such as the flash point but others such as the energetic content, the water affinity that are not taken into account in this paper. The properties currently studied are flash point, cetane number, density and viscosity. The data sets will contain data

  20. Polydopamine and eumelanin: from structure-property relationships to a unified tailoring strategy.

    Science.gov (United States)

    d'Ischia, Marco; Napolitano, Alessandra; Ball, Vincent; Chen, Chun-Teh; Buehler, Markus J

    2014-12-16

    CONSPECTUS: Polydopamine (PDA), a black insoluble biopolymer produced by autoxidation of the catecholamine neurotransmitter dopamine (DA), and synthetic eumelanin polymers modeled to the black functional pigments of human skin, hair, and eyes have burst into the scene of materials science as versatile bioinspired functional systems for a very broad range of applications. PDA is characterized by extraordinary adhesion properties providing efficient and universal surface coating for diverse settings that include drug delivery, microfluidic systems, and water-treatment devices. Synthetic eumelanins from dopa or 5,6-dihydroxyindoles are the focus of increasing interest as UV-absorbing agents, antioxidants, free radical scavengers, and water-dependent hybrid electronic-ionic semiconductors. Because of their peculiar physicochemical properties, eumelanins and PDA hold considerable promise in nanomedicine and bioelectronics, as they are biocompatible, biodegradable, and exhibit suitable mechanical properties for integration with biological tissues. Despite considerable similarities, very few attempts have so far been made to provide an integrated unifying perspective of these two fields of technology-oriented chemical research, and progress toward application has been based more on empirical approaches than on a solid conceptual framework of structure-property relationships. The present Account is an attempt to fill this gap. Following a vis-à-vis of PDA and eumelanin chemistries, it provides an overall view of the various levels of chemical disorder in both systems and draws simple correlations with physicochemical properties based on experimental and computational approaches. The potential of large-scale simulations to capture the macroproperties of eumelanin-like materials and their hierarchical structures, to predict the physicochemical properties of new melanin-inspired materials, to understand the structure-property-function relationships of these materials from

  1. Structure-property relationships in the design, assembly and applications of polyelectrolyte multilayer thin films

    Science.gov (United States)

    Rmaile, Hassan H.

    Ultrathin films consisting of an alternating sequence of positively and negatively charged polyelectrolytes have been prepared by means of the electrostatic layer-by-layer sequential assembly technique. To augment their typical applications in the water treatment, personal care as well as the pulp and paper industry, the structure and the design of these polyelectrolytes were tailored synthetically to satisfy the requirements of different types of applications. Some were used for surface modifications, hydrophobic and hydrophilic coatings, corrosion protection, conducting and biocompatible surfaces. Others were found to be very efficient for membrane and chromatographic applications. The ease with which these multilayer coatings can be constructed, their robustness and stability make them very good candidates for industrial applications. The dissertation focuses mainly on the structure-property relationships of these polyelectrolytes and their corresponding thin films. Various polyelectrolytes were synthesized or modified in a strategic approach and gave novel and promising properties. Some of them exhibited permeabilities that were higher than any membranes reported in the literature. Also, some are potentially very useful for designing drug delivery systems such as tablets or encapsulations since they were shown to control the permeability of sample drugs and vitamins very efficiently based on their sensitivity to pH changes. Other synthesized polyelectrolytes proved to be very effective in preventing protein adsorption or promoting cell growth and differentiation. Some systems were very useful as robust stationary phases for simple chiral separations in capillary electrochromatography. Along with modifications and improvements, the approach might one day be applied commercially for chiral separations using high performance liquid chromatography and replace currently used stationary phases. Last but not least, the potential for these polyelectrolytes and their

  2. Results from the Use of Molecular Descriptors Family on Structure Property/Activity Relationships

    Directory of Open Access Journals (Sweden)

    Sorana-Daniela Bolboacă

    2007-03-01

    Full Text Available The aim of the paper is to present the results obtained by utilization of an originalapproach called Molecular Descriptors Family on Structure-Property (MDF-SPR andStructure-Activity Relationships (MDF-SAR applied on classes of chemical compoundsand its usefulness as precursors of models elaboration of new compounds with betterproperties and/or activities and low production costs. The MDF-SPR/MDF-SARmethodology integrates the complex information obtained from compound’s structure inunitary efficient models in order to explain properties/activities. The methodology has beenapplied on a number of thirty sets of chemical compounds. The best subsets of moleculardescriptors family members able to estimate and predict property/activity of interest wereidentified and were statistically and visually analyzed. The MDF-SPR/MDF-SAR modelswere validated through internal and/or external validation methods. The estimation andprediction abilities of the MDF-SPR/MDF-SAR models were compared with previousreported models by applying of correlated correlation analysis, which revealed that theMDF-SPR/MDF-SAR methodology is reliable. The MDF-SPR/MDF-SAR methodologyopens a new pathway in understanding the relationships between compound’s structure andproperty/activity, in property/activity prediction, and in discovery, investigation andcharacterization of new chemical compounds, more competitive as costs andproperty/activity, being a method less expensive comparative with experimental methods.

  3. Design, synthesis, and structure-property relationships of isoindigo-based conjugated polymers.

    Science.gov (United States)

    Lei, Ting; Wang, Jie-Yu; Pei, Jian

    2014-04-15

    Conjugated polymers have developed rapidly due to their promising applications in low-cost, lightweight, and flexible electronics. The development of the third-generation donor-acceptor (D-A) polymers greatly improved the device performance in organic solar cells (OSCs) and field-effect transistors (FETs). However, for further improvement of device performance, scientists need to develop new building blocks, in particular electron-deficient aromatics, and gain an in-depth understanding of the structure-property relationships. Recently, isoindigo has been used as a new acceptor of D-A conjugated polymers. An isomer of indigo, isoindigo is a less well-known dye and can be isolated as a by-product from certain biological processes. It has two lactam rings and exhibits strong electron-withdrawing character. This electron deficiency gives isoindigo-based polymers intriguing properties, such as broad absorption and high open circuit voltage in OSCs, as well as high mobility and good ambient stability in FETs. In this Account, we review our recent progress on the design, synthesis, and structure-property relationship study of isoindigo-based polymers for FETs. Starting with some discussion on carrier transport in polymer films, we provide some basic strategies towards high-performance polymer FETs. We discuss the stability issue of devices, the impediment of the alkyl side chains, and the choice of the donor part of conjugated polymers. We demonstrate that introducing the isoindigo core effectively lowers the HOMO levels of polymers and provides FETs with long-time stability. In addition, we have found that when we use inappropriate alkyl side chains or non-centrosymmetric donors, the device performance of isoindigo polymers suffers. To further improve device performance and ambient stability, we propose several design strategies, such as using farther branched alkyl chains, modulating polymer energy levels, and extending π-conjugated backbones. We have found that using

  4. Localized surface plasmon resonance induced structure-property relationships of metal nanostructures

    Science.gov (United States)

    Vilayurganapathy, Subramanian

    The confluence of nanotechnology and plasmonics has led to new and interesting phenomena. The industrial need for fast, efficient and miniature devices which constantly push the boundaries on device performance tap into the happy marriage between these diverse fields. Designing devices for real life application that give superior performance when compared with existing ones are enabled by a better understanding of their structure-property relationships. Among all the design constraints, without doubt, the shape and size of the nanostructure along with the dielectric medium surrounding it has the maximum influence on the response and thereby the performance of the device. Hence a careful study of the above mentioned parameters is of utmost importance in designing efficient devices. In this dissertation, we synthesize and study the optical properties of nanostructures of different shapes and size. In particular, we estimated the plasmonic near field enhancement via surface-enhanced Raman scattering (SERS) and 2-photon Photoemission electron microscopy (2P-PEEM). We synthesized the nanostructures using four different techniques. One synthesis technique, the thermal growth method was employed to grow interesting Ag and Au nanostructures on Si. The absence of toxic chemicals during nanostructure synthesis via the thermal growth technique opens up myriad possibilities for applications in the fields of biomedical science, bioengineering, drug delivery among others along with the huge advantage of being environment friendly. The other three synthesis techniques (ion implantation, Electrodeposition and FIB lithography) were chosen with the specific goal of designing novel plasmonic metal, metal hybrid nanostructures as photocathode materials in next generation light sources. The synthesis techniques for these novel nanostructures were dictated by the requirement of high quantum efficiency, robustness under constant irradiation and coherent unidirectional electron emission

  5. Structure/property relationships in polymer membranes for water purification and energy applications

    Science.gov (United States)

    Geise, Geoffrey

    Providing sustainable supplies of purified water and energy is a critical global challenge for the future, and polymer membranes will play a key role in addressing these clear and pressing global needs for water and energy. Polymer membrane-based processes dominate the desalination market, and polymer membranes are crucial components in several rapidly developing power generation and storage applications that rely on membranes to control rates of water and/or ion transport. Much remains unknown about the influence of polymer structure on intrinsic water and ion transport properties, and these relationships must be developed to design next generation polymer membrane materials. For desalination applications, polymers with simultaneously high water permeability and low salt permeability are desirable in order to prepare selective membranes that can efficiently desalinate water, and a tradeoff relationship between water/salt selectivity and water permeability suggests that attempts to prepare such materials should rely on approaches that do more than simply vary polymer free volume. One strategy is to functionalize hydrocarbon polymers with fixed charge groups that can ionize upon exposure to water, and the presence of charged groups in the polymer influences transport properties. Additionally, in many emerging energy applications, charged polymers are exposed to ions that are very different from sodium and chloride. Specific ion effects have been observed in charged polymers, and these effects must be understood to prepare charged polymers that will enable emerging energy technologies. This presentation discusses research aimed at further understanding fundamental structure/property relationships that govern water and ion transport in charged polymer films considered for desalination and electric potential field-driven applications that can help address global needs for clean water and energy.

  6. Structure-properties relationships of polyhedral oligomeric silsesquioxane (POSS filled PS nanocomposites

    Directory of Open Access Journals (Sweden)

    J. J. Schwab

    2012-07-01

    Full Text Available The polyhedral oligomeric silsesquioxane (POSS additivated polystyrene (PS based nanocomposites were prepared by melt processing and the structure-properties relationships of the POSS-PS systems were compared to those of the neat PS. In order to investigate the effect of these structural parameters on the final properties of the polymer nanocomposites, five different kinds of POSS samples were used, in particular, POSS with different inorganic cage and with different organic pendent groups. The rheological investigation suggests clearly that the POSS acts as a plasticizer and that the processability of the PS was positively modified. The affinity between the POSS samples and the PS matrix was estimated by the calculated theoretical solubility parameters, considering the Hoy’s method and by morphology analysis. Minor difference between the solubility parameter of POSS and the matrix means better compatibility and no aggregation tendency. Furthermore, the POSS loading leads to a decrease of the rigidity, of the glass transition temperature and of the damping factor of the nanocomposite systems. The loading of different POSS molecules with open cage leads to a more pronounced effect on all the investigated properties that the loading of the POSS molecules with closed cage. Moreover, the melt properties are significantly influenced by the type of inorganic framework, by the type of the pendent organic groups and by the interaction between the POSS organic groups and the host matrix, while, the solid state properties appears to be influenced more by the kind of cage.

  7. Structure-property relationships of small bandgap conjugated polymers for solar cells.

    Science.gov (United States)

    Hellström, Stefan; Zhang, Fengling; Inganäs, Olle; Andersson, Mats R

    2009-12-01

    Conjugated polymers as electron donors in solar cells based on donor/acceptor combinations are of great interest, partly due to the possibility of converting solar light with a low materials budget. Six small bandgap polymers with optical bandgap ranging from 1.0-1.9 eV are presented in this paper. All polymers utilize an electron donor-acceptor-donor (DAD) segment in the polymer backbone, creating a partial charge-transfer, to decrease the bandgap. The design, synthesis and the optical characteristics as well as the solar cell characteristics of the polymers are discussed. The positions of the energy levels of the conjugated polymer relative to the electron acceptor are of significant importance and determine not only the driving force for exciton dissociation but also the maximum open-circuit voltage. This work also focuses on investigating the redox behavior of the described conjugated polymers and electron acceptors using square wave voltammetry. Comparing the electrochemical data gives important information of the structure-property relationships of the polymers.

  8. Thermoelectric plastics: from design to synthesis, processing and structure-property relationships.

    Science.gov (United States)

    Kroon, Renee; Mengistie, Desalegn Alemu; Kiefer, David; Hynynen, Jonna; Ryan, Jason D; Yu, Liyang; Müller, Christian

    2016-11-07

    Thermoelectric plastics are a class of polymer-based materials that combine the ability to directly convert heat to electricity, and vice versa, with ease of processing. Potential applications include waste heat recovery, spot cooling and miniature power sources for autonomous electronics. Recent progress has led to surging interest in organic thermoelectrics. This tutorial review discusses the current trends in the field with regard to the four main building blocks of thermoelectric plastics: (1) organic semiconductors and in particular conjugated polymers, (2) dopants and counterions, (3) insulating polymers, and (4) conductive fillers. The design and synthesis of conjugated polymers that promise to show good thermoelectric properties are explored, followed by an overview of relevant structure-property relationships. Doping of conjugated polymers is discussed and its interplay with processing as well as structure formation is elucidated. The use of insulating polymers as binders or matrices is proposed, which permit the adjustment of the rheological and mechanical properties of a thermoelectric plastic. Then, nanocomposites of conductive fillers such as carbon nanotubes, graphene and inorganic nanowires in a polymer matrix are introduced. A case study examines poly(3,4-ethylenedioxythiophene) (PEDOT) based materials, which up to now have shown the most promising thermoelectric performance. Finally, a discussion of the advantages provided by bulk architectures e.g. for wearable applications highlights the unique advantages that thermoelectric plastics promise to offer.

  9. Probing structure-property relationships in perpendicularly magnetized Fe/Cu(001) using MXLD and XPD

    Energy Technology Data Exchange (ETDEWEB)

    Cummins, T.R.; Waddill, G.D. [Univ. of Missouri, Rolla, MO (United States); Goodman, K.W. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    Magnetic X-ray Linear Dichroism (MXLD) in Photoelectron Spectroscopy and X-Ray Photoelectron Diffraction (XPD) of the Fe 3p core level have been used to probe the magnetic structure-property relationships of perpendicularly magnetized Fe/Cu(001), in an element-specific fashion. A strong MEXLD effect was observed in the high resolution photoelectron spectroscopy of the Fe 3p at {open_quotes}normal{close_quotes} emission and was used to follow the loss of perpendicular ferromagnetic ordering as the temperature was raised toward room temperature. In parallel with this, {open_quotes}Forward Focussing{close_quotes} in XPD was used as a direct measure of geometric structure in the overlayer. These results and the implications of their correlation will be discussed. Additionally, an investigation of the effect of Mn doping of the Fe/Cu(001) will be described. These measurements were performed at the Spectromicroscopy Facility (Beamline 7.0.1) of the Advanced Light Source.

  10. Structure property relationships of nitride superlattice hard coatings prepared by pulsed laser deposition

    Science.gov (United States)

    Patel, Nitin

    Today, more than 40% of all cutting tools used in machining applications are covered with coatings. Coatings improve wear resistance, increase tool life, enable use at higher speed, and broaden the application range. Superlattices, where thin layers (typically deposited in an alternating fashion, are widely used commercially. Importantly, the hardness value of a superlattice (e.g. TiN/AlN) can significantly exceed the rule of mixture value. Superlattice coatings built from crystallographically dissimilar materials are not widely studied but hold promise for improvements in performance by allowing for both hardness and toughness to be simultaneously optimized. This is what this thesis is concerned with: a structure-property comparison of isostructural superlattices with corresponding non-isostructural superlattices. In order to grow both isostructural and non-isostructural superlattices from the same set of materials, it is necessary to grow monolithic films in different phases. Towards this end, the synthesis of different phases of AlN, (Ti,Al)N, TaN, and TiN was investigated. Films were grown by pulsed laser deposition in two different chambers that had different base pressures to study the effect of background gases on the phases and orientations of the films. Growth of AlN and (Ti,Al)N films is strongly affected in a chamber that had a base pressure of 10-6 Torr, but the films adopt their stable nitride structures in a chamber with the lower base pressure of 10-8 Torr. TaN adopts either the cubic rock salt structure or its stable hexagonal structure, depending on the growth temperature, while TiN grows as rock salt in all conditions. Single crystal epitaxial superlattices were then grown with different compositions, periodicities, and crystallographic orientations to compare the effect of chemistry, nanostructure, and crystallographic texture on hardness. Finally, the structure-property relationships of non-isostructural (cubic/hexagonal) superlattices are

  11. Quantitative relationships in delphinid neocortex

    DEFF Research Database (Denmark)

    Mortensen, Heidi S.; Pakkenberg, Bente; Dam, Maria

    2014-01-01

    total number of brain cells in cetaceans, and even fewer have used unbiased counting methods. In this study, using stereological methods, we estimated the total number of cells in the neocortex of the long-finned pilot whale (Globicephala melas) brain. For the first time, we show that a species...... density in long-finned pilot whales is lower than that in humans, their higher cell number appears to be due to their larger brain. Accordingly, our findings make an important contribution to the ongoing debate over quantitative relationships in the mammalian brain....

  12. Structure-property relationship of quinuclidinium surfactants--Towards multifunctional biologically active molecules.

    Science.gov (United States)

    Skočibušić, Mirjana; Odžak, Renata; Štefanić, Zoran; Križić, Ivana; Krišto, Lucija; Jović, Ozren; Hrenar, Tomica; Primožič, Ines; Jurašin, Darija

    2016-04-01

    Motivated by diverse biological and pharmacological activity of quinuclidine and oxime compounds we have synthesized and characterized novel class of surfactants, 3-hydroxyimino quinuclidinium bromides with different alkyl chains lengths (CnQNOH; n=12, 14 and 16). The incorporation of non conventional hydroxyimino quinuclidinium headgroup and variation in alkyl chain length affects hydrophilic-hydrophobic balance of surfactant molecule and thereby physicochemical properties important for its application. Therefore, newly synthesized surfactants were characterized by the combination of different experimental techniques: X-ray analysis, potentiometry, electrical conductivity, surface tension and dynamic light scattering measurements, as well as antimicrobial susceptibility tests. Comprehensive investigation of CnQNOH surfactants enabled insight into structure-property relationship i.e., way in which the arrangement of surfactant molecules in the crystal phase correlates with their solution behavior and biologically activity. The synthesized CnQNOH surfactants exhibited high adsorption efficiency and relatively low critical micelle concentrations. In addition, all investigated compounds showed very potent and promising activity against Gram-positive and clinically relevant Gram-negative bacterial strains compared to conventional antimicrobial agents: tetracycline and gentamicin. The overall results indicate that bicyclic headgroup with oxime moiety, which affects both hydrophilicity and hydrophobicity of CnQNOH molecule in addition to enabling hydrogen bonding, has dominant effect on crystal packing and physicochemical properties. The unique structural features of cationic surfactants with hydroxyimino quinuclidine headgroup along with diverse biological activity have made them promising structures in novel drug discovery. Obtained fundamental understanding how combination of different functionalities in a single surfactant molecule affects its physicochemical

  13. Unraveling Structure-Property Relationships in Polymer Blends for Intelligent Materials Design

    Science.gov (United States)

    Irwin, Matthew Tyler

    Block polymers provide an accessible route to structured, composite materials by combining two or more components with disparate mechanical, chemical, and electrical properties into a single bulk material with nanoscale domains. However, the characteristic lengthscale of these systems is limited, and the choice of components is restricted to those that are able to undergo microstructural ordering at accessible temperatures. This thesis details routes to overcoming these limitations through the addition of a lithium salt, a blend of homopolymers, or both. Chapter 2 describes a study wherein complex sphere phases such as the Frank-Kasper sigma phase can be observed in otherwise disordered asymmetric block polymers through the addition of a lithium salt. Chapter 3 discusses the development and characterization of a ternary polymer blend of an AB diblock copolymer and A and B homopolymers doped with a lithium salt. Detailed characterization showed that doping blends that are otherwise disordered with lithium salt induced microstructural ordering and largely recovers the phase behavior of traditional ternary polymer blends. A systematic study of the ionic conductivity of the blends at a fixed salt concentration demonstrates that, at a given composition, disordered, yet highly structured blends consistently exhibit better conductivity than polycrystalline morphologies with long range order. Chapter 4 extends the methodology of Chapter 3 and details a systematic study of the effects of cross-linker concentration on the performance of polymer electrolyte membranes produced via polymerization-induced microphase separation that exhibit a highly structured, globally disordered microstructure. Finally, Chapter 5 details efforts to develop a water filtration membrane using a polyethylene template derived from a polymeric bicontinuous microemulsion. Throughout all of this work, the goal is to better understand structure-property relationships at the molecular level in order to

  14. Hybrid Mixed Media Nonwovens: An Investigation of Structure-Property Relationships

    Science.gov (United States)

    Hollowell, Kendall Birckhead

    There have been myriad studies on utilizing bicomponent splittables produced through spunbond/spunlace processes. These production methods have proven to yield microfibers which increase the surface area of the nonwoven structures. There has been recent focus on studying the microfibers within these nonwoven structures as well as using a multiplicity of deniers of fibers within the nonwoven. There have also been studies on producing nonwovens with fibers of differing cross-sectional shapes and diameters. The purpose of this study is to examine the properties of a nonwoven structure, marrying the concepts of multi-denier fibers with multi-shaped fibers in two configurations: three-layer and alternating. The basis for this study will be US Patent 6,964,931 B2 "Method of making Continuous Filament Web with Statistical Filament Distribution" as well as US Patent 7,981,336 B2 "Process of Making Mixed Fibers and Nonwoven Fabrics". This study addresses the melt-spinning and hydroentanglement of nonwoven webs made from bicomponent fibers in three-layer and alternating configurations. The bicomponent cross-sections that will be used include 16-segmented pie and 7-islands-in-the-sea. In this study the establishment of the utility of mixed media nonwovens will take place through property and structure analysis in order to determine the inherent properties of the mixed media structures as well as the structure-property relationships of the nonwoven fabric. Property and structure analysis will also take place on mixed media structures containing poly(lactic acid) as a sacrificial component in the bicomponent fiber after optimizing the removal conditions of the poly(lactic acid) in a sodium hydroxide (NaOH) bath.

  15. Quality of relationships and structural properties of social support networks of female survivors of abuse.

    Science.gov (United States)

    Fry, P S; Barker, L A

    2002-05-01

    The purposes of this study were to examine the structural properties of the social support networks of female survivors of violence and abuse and to investigate the quality of the relationship, and specific level of satisfaction, survivors have with their social support networks. Participants averaged 5.8 persons in their social support networks. Their levels of satisfaction with the emotional, practical, financial, guidance, and socializing support they received from members of their social support networks were higher with respect to close friends and coworkers than with respect to family members and professionals (e.g., attorneys and social workers). The most common type of support provided by close friends who were themselves victims of abuse was emotional, guidance, and socializing support, and the most satisfying support was the financial and practical help that came from parents or family. An interesting finding was the significant presence of men in the survivors' social support networks. Overall satisfaction with the quality of support from the social support networks was high, and satisfaction with support from men was comparable, if not higher, than support from women. Multiple regression models revealed that satisfaction with support networks was a potent predictor of self-esteem, emotional health, and loneliness. Intimacy, especially in terms of exclusiveness and trust or loyalty, with at least a few members of the support network contributed significantly to the variance in self-esteem, emotional health, and loneliness among the abused women. The size of the support network also emerged as a limited contributor to well-being. Implications and applications are discussed for professionals working with female survivors of abuse.

  16. The Structure-property Relationships of D-π-A BODIPY Dyes for Dye-sensitized Solar Cells.

    Science.gov (United States)

    Mao, Mao; Song, Qin-Hua

    2016-04-01

    BODIPY dyes have attracted considerable attention as potential photosensitizers in dye-sensitized solar cells (DSSCs) owing to their excellent optical properties and facile structural modification. This account focuses on recent advances in the molecular design of D-π-A BODIPY dyes for applications in DSSCs. Special attention has been paid to the structure-property relationships of D-π-A BODIPY dyes for DSSCs. The developmental process in the modified position at the BODIPY core with a donor/acceptor is described. The devices based on 2,6-modified BODIPY dyes exhibit better photovoltaic performance over other modified BODIPY dyes. Meanwhile, the research reveals the correlation of molecular structures (various donor chromophores, extended units, molecular frameworks, and long alkyl groups) with their photophysical and electrochemical properties and relates it to their performance in DSSCs. The structure-property relationships give valuable information and guidelines for designing new D-π-A BODIPY dyes for DSSCs.

  17. Quantitative relationships in delphinid neocortex

    Directory of Open Access Journals (Sweden)

    Heidi S Mortensen

    2014-11-01

    Full Text Available Possessing large brains and complex behavioural patterns, cetaceans are believed to be highly intelligent. Their brains, which are the largest in the Animal Kingdom and have enormous gyrification compared with terrestrial mammals, have long been of scientific interest. Few studies, however, report total number of brain cells in cetaceans, and even fewer have used unbiased counting methods. In this study, using stereological methods, we estimated the total number of cells in the long-finned pilot whale (Globicephala melas brain. For the first time, we show that a species of dolphin has more neocortical neurons than in any mammal studied to date including humans. These cell numbers are compared across various mammals with different brain sizes, and the function of possessing many neurons is discussed. We found that the long-finned pilot whale neocortex has approximately 37.2 × 109 neurons, which is almost twice as many as humans, and 127 × 109 glial cells. Thus, the absolute number of neurons in the human neocortex is not correlated with the superior cognitive abilities of humans (at least compared to cetaceans as has previously been hypothesized. However, as neuron density in long-finned pilot whales is lower than that in humans, their higher cell number appears to be due to their larger brain. Accordingly, our findings make an important contribution to the ongoing debate over quantitative relationships in the mammalian brain.

  18. Structure-property relationships in halogenbenzoic acids: Thermodynamics of sublimation, fusion, vaporization and solubility.

    Science.gov (United States)

    Zherikova, Kseniya V; Svetlov, Aleksey A; Kuratieva, Natalia V; Verevkin, Sergey P

    2016-10-01

    Temperature dependences of vapor pressures for 2-, 3-, and 4-bromobenzoic acid, as well as for five isomeric bromo-methylbenzoic acids were studied by the transpiration method. Melting temperatures and enthalpies of fusion for all isomeric bromo-methylbenzoic acids and 4-bromobenzoic acid were measured with a DSC. The molar enthalpies of sublimation and vaporization were derived. These data together with results available in the literature were collected and checked for internal consistency using a group-additivity procedure and results from X-ray structural diffraction studies. Specific (hydrogen bonding) interactions in the liquid and in the crystal phase of halogenbenzoic acids were quantified based on experimental values of vaporization and sublimation enthalpies. Structure-property correlations of solubilities of halogenobenzoic acids with sublimation pressures and sublimation enthalpies were developed and solubilities of bromo-benzoic acids were estimated. These new results resolve much of the ambiguity in the available thermochemical and solubility data on bromobenzoic acids. The approach based on structure property correlations can be applied for the assessment of water solubility of sparingly soluble drugs.

  19. Structure-Property Relationships of Polymer Brushes in Restricted Geometries and their Utilization as Ultra-Low Lubricants

    Energy Technology Data Exchange (ETDEWEB)

    Kuhl, Tonya Lynn [Univ. of California, Davis, CA (United States); Faller, Roland [Univ. of California, Davis, CA (United States)

    2015-09-28

    Though polymer films are widely used to modify or tailor the physical, chemical and mechanical properties of interfaces in both solid and liquid systems, the rational design of interface- or surface-active polymer modifiers has been hampered by a lack of information about the behavior and structure-property relationships of this class of molecules. This is especially true for systems in which the role of the polymer is to modify the interaction between two solid surfaces in intimate contact and under load, to cause them to be mechanically coupled (e.g. to promote adhesion and wetting) or to minimize their interaction (e.g. lubrication, colloidal stabilization, etc.). Detailed structural information on these systems has largely been precluded by the many difficulties and challenges associated with direct experimental measurements of polymer structure in these geometries. As a result, many practitioners have been forced to employ indirect measurements or rely wholly on theoretical modeling. This has resulted in an incomplete understanding of the structure-property relationships, which are relied upon for the rational design of improved polymer modifiers. Over the course of this current research program, we made direct measurements of the structure of polymers at the interface between two solid surfaces under confinement and elucidated the fundamental physics behind these phenomena using atomistic and coarse grained simulations. The research has potential to lead to new lubricants and wear reducing agents to improve efficiency.

  20. Structure-property relationships in multilayered polymeric system and olefinic block copolymers

    Science.gov (United States)

    Khariwala, Devang

    Chapter 1. The effect of tie-layer thickness on delamination behavior of polypropylene/tie-layer/Nylon-6 multilayers is examined in this study. Various maleated polypropylene resins were compared for their effectiveness as tie-layers. Delamination failure occurred cohesively in all the multilayer systems. Two adhesion regimes were defined based on the change in slope of the linear relationship between the delamination toughness and the tie-layer thickness. The measured delamination toughness of the various tie-layers was quantitatively correlated to the damage zone length formed at the crack tip. In addition, the effect of tie-layer thickness on the multilayer tensile properties was correlated with the delamination behavior. The fracture strain of the multilayers decreased with decreasing tie-layer thickness. Examination of the prefracture damage mechanism of stretched multilayers revealed good correlation with the delamination toughness of the tie-layers. In thick tie-layers (>2microm) the delamination toughness of the tie-layers was large enough to prevent delamination of multilayers when they were stretched. In the thin tie-layers (organized lamellar crystals with the orthorhombic unit cell and high melting temperature. The lamellae are organized into space-filling spherulites in all compositions even in copolymers with only 18 wt% hard block. The morphology is consistent with crystallization from a miscible melt. Crystallization of the hard blocks forces segregation of the noncrystallizable soft blocks into the interlamellar regions. Good separation of hard and soft blocks in the solid state is confirmed by distinct and separate beta- and alpha-relaxations in all the block copolymers. Compared to statistical ethylene-octene copolymers, the blocky architecture imparts a substantially higher crystallization temperature, a higher melting temperature and a better organized crystalline morphology, while maintaining a lower glass transition temperature. The

  1. Structure-Property Relationships of Solid State Additive Manufactured Aluminum Alloy 2219 and Inconel 625

    Science.gov (United States)

    Rivera Almeyda, Oscar G.

    In this investigation, the processing-structure-property relations are correlated for solid state additively manufactured (SSAM) Inconel 625 (IN 625) and a SSAM aluminum alloy 2219 (AA2219). This is the first research of these materials processed by a new SSAM method called additive friction stir (AFS). The AFS process results in a refined grain structure by extruding solid rod through a rotating tool generating heat and severe plastic deformation. In the case of the AFS IN625, the IN625 alloy is known for exhibiting oxidation resistance and temperature mechanical stability, including strength and ductility. This study is the first to investigate the beneficial grain refinement and densification produced by AFS in IN625 that results in advantageous mechanical properties (YS, UTS, epsilonf) at both quasi-static and high strain rate. Electron Backscatter Diffraction (EBSD) observed dynamic recrystallization and grain refinement during the layer deposition in the AFS specimens, where the results identified fine equiaxed grain structures formed by dynamic recrystallization (DRX) with even finer grain structures forming at the layer interfaces. The EBSD quantified grains as fine as 0.27 microns in these interface regions while the average grain size was approximately 1 micron. Additionally, this is the first study to report on the strain rate dependence of AFS IN625 through quasi-static (QS) (0.001/s) and high strain rate (HR) (1500/s) tensile experiments using a servo hydraulic frame and a direct tension-Kolsky bar, respectively, which captured both yield and ultimate tensile strengths increasing as strain rate increased. Fractography performed on specimens showed a ductile fracture surface on both QS, and HR. Alternatively, the other AFS material system investigated in this study, AA2219, is mostly used for aerospace applications, specifically for rocket fuel tanks. EBSD was performed in the cross-section of the AA2219, also exhibiting DRX with equiaxed microstructure

  2. Uniaxial Extensional Behavior of A--B--A Thermoplastic Elastomers: Structure-Properties Relationship and Modeling

    Science.gov (United States)

    Martinetti, Luca

    examined at temperatures where the A domains are glassy. Characteristic length scales and tube model parameters were determined, and the role of the glassy A domains on the entangled rubbery B network was assessed. Thermo-rheological complexity, observed near and below Tg,A, was attributed to augmented motional freedom of the B block ends at the corresponding A/B interfaces, in harmony with the theoretical treatment of thermo-rheological complexity for two-phase materials developed by Fesko and Tschoegl. When the magnitude of the steepness index was taken into account, the shift behavior was analogous to the response measured for pure B melts. Building upon the procedure proposed by Ferry and co-workers for entangled and unfilled polymer melts, a new method was developed to extract the matrix monomeric friction coefficient zeta0 from the linear response behavior of a filled system in the rubber-glass transition region, and to estimate the size of Gaussian submolecules. Stress relaxation beyond the path equilibration time was found qualitatively and quantitatively compatible with dynamically undiluted arm retraction dynamics of entangled dangling structures (originating either from a fraction of triblock chains having one end residing outside A domains or from diblock impurities). By employing tube models and rubber elasticity theories, suitably modified to account for microphase-segregation, the linear elastic behavior across the rubbery plateau and up to the entanglement time was modeled, and a simple analytical expression relating the Langley trapping factor with the fraction of entangled and unentangled dangling structures of the material was obtained. The critical-gel-like behavior typical of A--B--A TPEs at service temperatures approaching Tg,A was analyzed in terms of a power-law distribution of relaxation times derived from the wedge distribution, shown to be equivalent to Chambon--Winter's critical gel model and to the mechanical behavior of a fractional element. A

  3. Quantitative Relationships Involving Additive Differences: Numerical Resilience

    Science.gov (United States)

    Ramful, Ajay; Ho, Siew Yin

    2014-01-01

    This case study describes the ways in which problems involving additive differences with unknown starting quantities, constrain the problem solver in articulating the inherent quantitative relationship. It gives empirical evidence to show how numerical reasoning takes over as a Grade 6 student instantiates the quantitative relation by resorting to…

  4. Structure/Property Relationships of Siloxane-Based Liquid Crystalline Materials

    Science.gov (United States)

    1992-05-01

    AD-A266 676 IImNflhIIIII WL-TR-92-4051 STRUCIUREIPROPERTY RELATIONSHIPS OF SILOXANE- BASED LIQUID CRYSTALLINE MATERIALS Timothy J. Bunning Herbert E...FUNDING NUMBERSSTRUCTURE/PROPERTY RELATIONSHIPS OF SILOXANE-BASED P: 612 LIQUID CRYSTALLINE MATERIALS PR: 624022 TA: 04 6 AUTHOR(S) W: 0 B unning, T.J...TY UISP1CTM D B DistbuationlI -vi Availability Codes Avail and/or Dist Special -Il V. SYNTHESIZED SILOXANE LIOUD CRYSTALLINE MATERIALS (Results and

  5. Structure-property relationships of carboxymethyl hydroxypropyl guar gum in water and a hyperentanglement parameter.

    Science.gov (United States)

    Szopinski, Daniel; Kulicke, Werner-Michael; Luinstra, Gerrit A

    2015-03-30

    The viscoelastic properties of carboxymethyl hydroxypropyl guar gum (CMHPG) in aqueous solution were determined as function of concentration and of molecular weight, using SEC/MALLS/dRI and viscometry. The chain is more rigid as in native guar as was deduced from the molecular parameter in dilute solution. Superstructures are formed in moderately concentrated solutions as is shown from the comparison of steady state shear and small amplitude oscillatory shear (SAOS) experiments. The shear rate dependent viscosity of CMHPG can satisfactorily be described by the Carreau-Yasuda model with the rheological parameters (η0, λ0, n, b) obtained from the evaluation of viscosity data. A quantitative hyperentanglement parameter is introduced to account for the differences in responses in shear and SAOS experiments.

  6. Absorbability, Mechanism and Structure-Property Relationship of Three Phenolic Acids from the Flowers of Trollius chinensis

    Directory of Open Access Journals (Sweden)

    Xiu-Wen Wu

    2014-11-01

    Full Text Available The absorption properties, mechanism of action, and structure-property relationship of three phenolic acids isolated from the flowers of Trollius chinensis Bunge, namely, proglobeflowery acid (PA, globeflowery acid (GA and trolloside (TS, were investigated using the human Caco-2 cell monolayer model. The results showed that these three phenolic acids were transported across the Caco-2 cell monolayer in a time and concentration dependent manner at the Papp level of 10−5 cm/s, and their extent of absorption correlated with their polarity and molecular weight. In conclusion, all three of these compounds were easily absorbed through passive diffusion, which implied their high bioavailability and significant contribution to the effectiveness of T. chinensis.

  7. Synthesis and Structure-Property Relationships of Phosphole-Based π Systems and Their Applications in Organic Solar Cells.

    Science.gov (United States)

    Matano, Yoshihiro

    2015-06-01

    Phosphole is a chemically tunable heterole, and its π-conjugated derivatives are potential candidates for optoelectronic materials. This account describes recent developments in the synthesis and structure-property relationships of π-conjugated phosphole derivatives made by my research group. Thiophene-phosphole-styrene, phosphole-acetylene-arene, oligophosphole, polyphosphole, areno[c]phosphole, and phosphole-heterole π systems are synthesized using titanacycle-mediated metathesis and palladium-catalyzed cross-coupling reactions. The structural, optical, and electrochemical properties of selected compounds are discussed. Initial results on some applications of thiophene-phosphole copolymers, acenaphtho[c]phospholes, and amine-terthiophene-phosphole donor-π-acceptor dyes in organic solar cells are described. These results give valuable information and guidelines for designing new phosphorus-containing organic materials for molecular electronics.

  8. Solvent effects on the structure-property relationship of anticonvulsant hydantoin derivatives: A solvatochromic analysis

    Directory of Open Access Journals (Sweden)

    Trišović Nemanja

    2011-10-01

    Full Text Available Abstract Considering the pharmaceutical importance of hydantoins, a set of 25 derivatives of phenytoin, nirvanol and 5-methyl-5-phenylhydantoin, the lipophilicities of which were gradually increased by the introduction of different alkyl, cycloalkyl and alkenyl groups in position N3, was synthesized. Their properties under consideration were either estimated empirically, by UV/Vis spectroscopy, or calculated using established medicinal chemistry software. The UV absorption spectra of the investigated compounds were recorded in the region from 200 to 400 nm, in selected solvents of different polarities. The effects of solvent dipolarity/polarizability and solvent-solute hydrogen bonding interactions were analyzed by means of the linear solvation energy relationship (LSER concept proposed by Kamlet and Taft. Furthermore, the relationships between solvent-solute interactions and selected structural features of the solutes, which are believed to markedly affect the processes of absorption, distribution, metabolism, excretion and toxicity (ADMETox, were discussed. Satisfactory correlations were found between hydrogen bonding properties and solute size and the in silico calculated bioactivity descriptors, in particular %Abs. (human intestinal absorption, log BB (blood-brain barrier permeation and log kA (protein binding affinities parameters. In view of the results of this study, the investigated hydantoin derivatives met the pharmacokinetic criteria for pre-selection as drug candidates and qualified them for the pharmacodynamic phase of antiepileptic drug development.

  9. S09 Symposium KK, Structure-Property Relationships in Biomineralized and Biomimetic Composites

    Energy Technology Data Exchange (ETDEWEB)

    David Kisailus; Lara Estroff; Himadri S. Gupta; William J. Landis; Pablo D. Zavattieri

    2010-06-07

    The technical presentations and discussions at this symposium disseminated and assessed current research and defined future directions in biomaterials research, with a focus on structure-function relationships in biological and biomimetic composites. The invited and contributed talks covered a diverse range of topics from fundamental biology, physics, chemistry, and materials science to potential applications in developing areas such as light-weight composites, multifunctional and smart materials, biomedical engineering, and nanoscaled sensors. The invited speakers were chosen to create a stimulating program with a mixture of established and junior faculty, industrial and academic researchers, and American and international experts in the field. This symposium served as an excellent introduction to the area for younger scientists (graduate students and post-doctoral researchers). Direct interactions between participants also helped to promote potential future collaborations involving multiple disciplines and institutions.

  10. Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure-property relationship analysis.

    Science.gov (United States)

    Watkins, Marquita; Sizochenko, Natalia; Moore, Quentarius; Golebiowski, Marek; Leszczynska, Danuta; Leszczynski, Jerzy

    2017-02-01

    The presence of chlorophenols in drinking water can be hazardous to human health. Understanding the mechanisms of adsorption under specific experimental conditions would be beneficial when developing methods to remove toxic substances from drinking water during water treatment in order to limit human exposure to these contaminants. In this study, we investigated the sorption of chlorophenols on multi-walled carbon nanotubes using a density functional theory (DFT) approach. This was applied to study selected interactions between six solvents, five types of nanotubes, and six chlorophenols. Experimental data were used to construct structure-adsorption relationship (SAR) models that describe the recovery process. Specific interactions between solvents and chlorophenols were taken into account in the calculations by using novel specific mixture descriptors.

  11. Structure-property relationship in cytotoxicity and cell uptake of poly(2-oxazoline) amphiphiles

    KAUST Repository

    Luxenhofer, Robert

    2011-07-01

    The family of poly(2-oxazoline)s (POx) is being increasingly investigated in the context of biomedical applications. We tested the relative cytotoxicity of POx and were able to confirm that these polymers are typically not cytotoxic even at high concentrations. Furthermore, we report structure-uptake relationships of a series of amphiphilic POx block copolymers that have different architectures, molar mass and chain termini. The rate of endocytosis can be fine-tuned over a broad range by changing the polymer structure. The cellular uptake increases with the hydrophobic character of the polymers and is observed even at nanomolar concentrations. Considering the structural versatility of this class of polymers, the relative ease of preparation and their stability underlines the potential of POx as a promising platform candidate for the preparation of next-generation polymer therapeutics.

  12. Structure-Property Relationships in Atomic-Scale Junctions: Histograms and Beyond.

    Science.gov (United States)

    Hybertsen, Mark S; Venkataraman, Latha

    2016-03-15

    Over the past 10 years, there has been tremendous progress in the measurement, modeling and understanding of structure-function relationships in single molecule junctions. Numerous research groups have addressed significant scientific questions, directed both to conductance phenomena at the single molecule level and to the fundamental chemistry that controls junction functionality. Many different functionalities have been demonstrated, including single-molecule diodes, optically and mechanically activated switches, and, significantly, physical phenomena with no classical analogues, such as those based on quantum interference effects. Experimental techniques for reliable and reproducible single molecule junction formation and characterization have led to this progress. In particular, the scanning tunneling microscope based break-junction (STM-BJ) technique has enabled rapid, sequential measurement of large numbers of nanoscale junctions allowing a statistical analysis to readily distinguish reproducible characteristics. Harnessing fundamental link chemistry has provided the necessary chemical control over junction formation, enabling measurements that revealed clear relationships between molecular structure and conductance characteristics. Such link groups (amines, methylsuflides, pyridines, etc.) maintain a stable lone pair configuration that selectively bonds to specific, undercoordinated transition metal atoms available following rupture of a metal point contact in the STM-BJ experiments. This basic chemical principle rationalizes the observation of highly reproducible conductance signatures. Subsequently, the method has been extended to probe a variety of physical phenomena ranging from basic I-V characteristics to more complex properties such as thermopower and electrochemical response. By adapting the technique to a conducting cantilever atomic force microscope (AFM-BJ), simultaneous measurement of the mechanical characteristics of nanoscale junctions as they

  13. Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems.

    Science.gov (United States)

    Sosnowska, Anita; Barycki, Maciej; Gajewicz, Agnieszka; Bobrowski, Maciej; Freza, Sylwia; Skurski, Piotr; Uhl, Stefanie; Laux, Edith; Journot, Tony; Jeandupeux, Laure; Keppner, Herbert; Puzyn, Tomasz

    2016-06-01

    This work focuses on determining the influence of both ionic-liquid (IL) type and redox couple concentration on Seebeck coefficient values of such a system. The quantitative structure-property relationship (QSPR) and read-across techniques are proposed as methods to identify structural features of ILs (mixed with LiI/I2 redox couple), which have the most influence on the Seebeck coefficient (Se ) values of the system. ILs consisting of small, symmetric cations and anions with high values of vertical electron binding energy are recognized as those with the highest values of Se . In addition, the QSPR model enables the values of Se to be predicted for each IL that belongs to the applicability domain of the model. The influence of the redox-couple concentration on values of Se is also quantitatively described. Thus, it is possible to calculate how the value of Se will change with changing redox-couple concentration. The presence of the LiI/I2 redox couple in lower concentrations increases the values of Se , as expected.

  14. Structure-property relationships of curved aromatic materials from first principles.

    Science.gov (United States)

    Zoppi, Laura; Martin-Samos, Layla; Baldridge, Kim K

    2014-11-18

    CONSPECTUS: Considerable effort in the past decade has been extended toward achieving computationally affordable theoretical methods for accurate prediction of the structure and properties of materials. Theoretical predictions of solids began decades ago, but only recently have solid-state quantum techniques become sufficiently reliable to be routinely chosen for investigation of solids as quantum chemistry techniques are for isolated molecules. Of great interest are ab initio predictive theories for solids that can provide atomic scale insights into properties of bulk materials, interfaces, and nanostructures. Adaption of the quantum chemical framework is challenging in that no single theory exists that provides prediction of all observables for every material type. However, through a combination of interdisciplinary efforts, a richly textured and substantive portfolio of methods is developing, which promise quantitative predictions of materials and device properties as well as associated performance analysis. Particularly relevant for device applications are organic semiconductors (OSC), with electrical conductivity between that of insulators and that of metals. Semiconducting small molecules, such as aromatic hydrocarbons, tend to have high polarizabilities, small band-gaps, and delocalized π electrons that support mobile charge carriers. Most importantly, the special nature of optical excitations in the form of a bound electron-hole pairs (excitons) holds significant promise for use in devices, such as organic light emitting diodes (OLEDs), organic photovoltaics (OPVs), and molecular nanojunctions. Added morphological features, such as curvature in aromatic hydrocarbon structure, can further confine the electronic states in one or more directions leading to additional physical phenomena in materials. Such structures offer exploration of a wealth of phenomenology as a function of their environment, particularly due to the ability to tune their electronic

  15. A study of structure-property relationships in layered copper oxides

    CERN Document Server

    Hyatt, N

    2000-01-01

    described in Chapter Five. This investigation demonstrates that several intimate structure-compressibility relationships exist in these materials. Chapter Six continues the theme of high pressure crystallography, and examines, in detail, the crystal structure of HgBa sub 2 CuO sub 4 sub + subdelta using high pressure neutron diffraction methods. This study indicates that the pressure induced increase in T sub c observed in HgBa sub 2 CuO sub 4 sub + subdelta, may be related to pressure induced relief of structural strain at the interface between the rock-salt and perovskite type layers of this material. Chapter Seven examines the crystal structure of Hg sub 0 sub . sub 8 Cr sub 0 sub . sub 2 Ba sub 2 CuO sub 4 sub + subdelta under ambient and applied pressure. This study shows that significant distortions arise in the crystal structure of HgBa sub 2 CuO sub 4 sub + subdelta when linear HgO sub 2 units are substituted by tetrahedral CrO sub 4 units. Finally, Chapter Eight describes a simple method for the fabr...

  16. FOOD PROCESSING TECHNOLOGY AS A MEDIATOR OF FUNCTIONALITY. STRUCTURE-PROPERTY-PROCESS RELATIONSHIPS

    Directory of Open Access Journals (Sweden)

    Ester Betoret

    2015-02-01

    Full Text Available During the last years, the food industry has been facing technical and economic changes both in society and in the food processing practices, paying high attention to food products that meet the consumers´ demands. In this direction, the study areas in food process and products have evolved mainly from safety to other topics such as quality, environment or health. The improvement of the food products is now directed towards ensuring nutritional and specific functional benefits. Regarding the processes evolution, they are directed to ensure the quality and safety of environmentally friendly food products produced optimizing the use of resources, minimally affecting or even enhancing their nutritional and beneficial characteristics. The product structure both in its raw form and after processing plays an important role maintaining, enhancing and delivering the bioactive compounds in the appropriate target within the organism. The aim of this review is to make an overview on some synergistic technologies that can constitute a technological process to develop functional foods, enhancing the technological and/or nutritional functionality of the food products in which they are applied. More concretely, the effect of homogenization, vacuum impregnation and drying operations on bioactive compounds have been reviewed, focusing on the structure changes produced and its relationship on the product functionality, as well as on the parameters and the strategies used to quantify and increase the achieved functionality.

  17. Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides

    Science.gov (United States)

    Banjac, Nebojša R.; Božić, Bojan Đ.; Mirković, Jelena M.; Vitnik, Vesna D.; Vitnik, Željko J.; Valentić, Nataša V.; Ušćumlić, Gordana S.

    2017-02-01

    A series of ten 1-aryl-3-methylsuccinimides was synthesized and their solvatochromic properties were studied in a set of fifteen binary solvent mixtures. The solute-solvent interactions were analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The electronic effect of the substituents on the UV-Vis absorption and NMR spectra was analyzed using the simple Hammett equation. Moreover, the B3LYP, CAM-B3LYP, and M06-2X functionals using the 6-311G(d,p) basic set have been assessed in light of the position of experimental absorption maxima obtained for these compounds. The integration grid effects have also been evaluated. An interpretation of the substituent-effect transmission through the molecular skeleton and the nature of the HOMO and LUMO orbitals based on quantum-chemical calculations is given. The values of partial atomic charges from the atomic polar tenzors (APT), natural population analysis (NBO), and charges fit to the electrostatic potential using the B3LYP, CAM-B3LYP, and M06-2X methods are produced and correlated with different experimental properties. In order to estimate the chemical activity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of 1-phenyl-3-methylsuccinimide.

  18. Structure - Property Relationships of Furanyl Thermosetting Polymer Materials Derived from Biobased Feedstocks

    Science.gov (United States)

    Hu, Fengshuo

    Biobased thermosetting polymers have drawn significant attention due to their potential positive economic and ecological impacts. New materials should mimic the rigid, phenylic structures of incumbent petroleum-based thermosetting monomers and possess superior thermal and mechanical properties. Furans and triglycerides derived from cellulose, hemicellulose and plant oils are promising candidates for preparing such thermosetting materials. In this work, furanyl diepoxies, diamines and di-vinyl esters were synthesized using biobased furanyl materials, and their thermal and mechanical properties were investigated using multiple techniques. The structure versus property relationship showed that, compared with the prepared phenylic analogues, biobased furanyl thermosetting materials possess improved glassy storage modulus (E '), advanced fracture toughness, superior high-temperature char yield and comparable glass transition temperature (Tg) properties. An additive molar function analysis of the furanyl building block to the physical properties, such as Tg and density, of thermosetting polymers was performed. The molar glass transition function value (Yg) and molar volume increment value (Va,i) of the furanyl building block were obtained. Biobased epoxidized soybean oil (ESO) was modified using different fatty acids at varying molar ratios, and these prepared materials dramatically improved the critical strain energy release rate (G1c) and the critical stress intensity factor (K1c) values of commercial phenylic epoxy resins, without impairing their Tg and E ' properties. Overall, it was demonstrated that biobased furans and triglycerides possess promising potential for use in preparing high-performance thermosetting materials, and the established methodologies in this work can be utilized to direct the preparation of thermosetting materials with thermal and mechanical properties desired for practical applications.

  19. Structure-property relationships of dissimilar friction stir welded aluminum alloys

    Science.gov (United States)

    Quinones, Rogie Irwin Rodriguez

    In this work, the relationship between microstructure and mechanical properties of dissimilar friction stir welded AA6061-to-AA7050 aluminum alloys were evaluated. Experimental results from this study revealed that static strength increased with the tool rotational speed and was correlated with the material intermixing. Fully-reversed low cycle fatigue experimental results showed an increase in the strain hardening properties as well as the number of cycles-to-failure as the tool rotational speed was increased. Furthermore, under both static and cyclic loading, fracture of the joint was dominated by the AA6061 alloy side of the weld. In addition, inspection of the fatigue surfaces revealed that cracks initiated from intermetallic particles located near the surface. In order to determine the corrosion resistance of the dissimilar joint, corrosion defects were produced on the crown surface of the weld by static immersion in 3.5% NaCl for various exposure times. Results revealed localized corrosion damage in the thermo-mechanically affected and heat affected zones. Results demonstrated a decrease in the fatigue life, with evidence of crack initiation at the corrosion defects; however, the fatigue life was nearly independent of the exposure time. This can be attributed to total fatigue life dominated by incubation time. Furthermore, two types of failure were observed: fatigue crack initiation in the AA6061 side at high strain amplitudes (>0.3%); and fatigue crack initiation in the AA7050 side at low strain amplitudes (friction stir welded joints in order to capture the crack initiation and propagation in as-welded and pre-corroded conditions. Good correlation between experimental fatigue results and the model was achieved based on the variation in the initial defect size, microstructure, and mechanical properties of the dissimilar friction stir welded AA6061-to-AA7050 aluminum alloys.

  20. Structure-property relationships: Synthesis and characterization of Perovskite-related transition metal oxides

    Science.gov (United States)

    Whaley, Louis

    The fundamental structural component of perovskite-related phases is the octahedrally coordinated transition metal ion, symbolized as BO6 . Corner-sharing networks of BO6 octahedra are present in perovskites and related Ruddlesden-Popper Phases, ABO3 and AO(ABO 3)n, respectively. Face-sharing octahedra arranged into columns are characteristic of hexagonal, perovskite-related phases, and the relationship will be described in detail in Chapter 1. Edge sharing octahedra are characteristic of Keggin- and Lindquist-type polyoxometallates, which at first glance, seem unconnected from perovskites. However, Chapter 1 will show the deep connections among all of the phases mentioned above, by starting with perovskite phases. Temperature- and field-dependent, magnetic and electronic transitions are linked to the structure by overlap of metal d-orbitals with oxygen 2p orbitals, and (in special cases) direct d-d overlap. A mixed-transition metal oxide with two or more type of B ions provides an environment in which dissimilar B-ion orbitals can interact via exchange of charge carriers (hole or electron transport). The general goal in choosing two B ions is to provide an opportunity for the large combined magnetic moment and a low barrier to hopping of charge carriers, achieved by pairing a 3d-ion having 3 to 5 unpaired d-electrons, with a 4d or 5d transition metal ion, having 1 or 2 unpaired electrons, such as Fe(III) and Mo(V), which have compatible reduction potentials (i.e., they can co-exist in the same oxide, and exchange takes place with a low barrier). This research includes the following systems: an n = 2 Ruddlesden-Popper (RP) phase, Sr3Fe5/4Mo3/4O6.9, containing 3-7% Sr2FeMoO6, as intergrowths (not separate crystal grains, by high-resolution transmission electron microscopy), and G-type antiferromagnetism below 150°K and a "partial spin-reorientation transition" by powder neutron diffraction (PND), not previously reported for n = 2 RP phases in the Sr-Fe-Mo-O system

  1. Composition-structure-property relationships for non-classical ionomer cements formulated with zinc-boron germanium-based glasses.

    Science.gov (United States)

    Zhang, Xiaofang; Werner-Zwanziger, Ulrike; Boyd, Daniel

    2015-04-01

    Non-classical ionomer glasses like those based on zinc-boron-germanium glasses are of special interest in a variety of medical applications owning to their unique combination of properties and potential therapeutic efficacy. These features may be of particular benefit with respect to the utilization of glass ionomer cements for minimally invasive dental applications such as the atruamatic restorative treatment, but also for expanded clinical applications in orthopedics and oral-maxillofacial surgery. A unique system of zinc-boron-germanium-based glasses (10 compositions in total) has been designed using a Design of Mixtures methodology. In the first instance, ionomer glasses were examined via differential thermal analysis, X-ray diffraction, and (11)B MAS NMR spectroscopy to establish fundamental composition - structure-property relationships for the unique system. Secondly, cements were synthesized based on each glass and handling characteristics (working time, Wt, and setting time, St) and compression strength were quantified to facilitate the development of both experimental and mathematical composition-structure-property relationships for the new ionomer cements. The novel glass ionomer cements were found to provide Wt, St, and compression strength in the range of 48-132 s, 206-602 s, and 16-36 MPa, respectively, depending on the ZnO/GeO2 mol fraction of the glass phase. A lower ZnO mol fraction in the glass phase provides higher glass transition temperature, higher N4 rate, and in combination with careful modulation of GeO2 mol fraction in the glass phase provides a unique approach to extending the Wt and St of glass ionomer cement without compromising (in fact enhancing) compression strength. The data presented in this work provide valuable information for the formulation of alternative glass ionomer cements for applications within and beyond the dental clinic, especially where conventional approaches to modulating working time and strength exhibit co

  2. Process-Structure-Property Relationships for 316L Stainless Steel Fabricated by Additive Manufacturing and Its Implication for Component Engineering

    Science.gov (United States)

    Yang, Nancy; Yee, J.; Zheng, B.; Gaiser, K.; Reynolds, T.; Clemon, L.; Lu, W. Y.; Schoenung, J. M.; Lavernia, E. J.

    2017-04-01

    We investigate the process-structure-property relationships for 316L stainless steel prototyping utilizing 3-D laser engineered net shaping (LENS), a commercial direct energy deposition additive manufacturing process. The study concluded that the resultant physical metallurgy of 3-D LENS 316L prototypes is dictated by the interactive metallurgical reactions, during instantaneous powder feeding/melting, molten metal flow and liquid metal solidification. The study also showed 3-D LENS manufacturing is capable of building high strength and ductile 316L prototypes due to its fine cellular spacing from fast solidification cooling, and the well-fused epitaxial interfaces at metal flow trails and interpass boundaries. However, without further LENS process control and optimization, the deposits are vulnerable to localized hardness variation attributed to heterogeneous microstructure, i.e., the interpass heat-affected zone (HAZ) from repetitive thermal heating during successive layer depositions. Most significantly, the current deposits exhibit anisotropic tensile behavior, i.e., lower strain and/or premature interpass delamination parallel to build direction (axial). This anisotropic behavior is attributed to the presence of interpass HAZ, which coexists with flying feedstock inclusions and porosity from incomplete molten metal fusion. The current observations and findings contribute to the scientific basis for future process control and optimization necessary for material property control and defect mitigation.

  3. Dicyanovinyl-substituted oligothiophenes: Structure-property relationships and application in vacuum-processed small molecule organic solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Fitzner, Roland; Reinold, Egon; Mishra, Amaresh; Mena-Osteritz, Elena; Baeuerle, Peter [Institute of Organic Chemistry II and Advanced Materials, University of Ulm, Albert-Einstein-Allee 11, 89081 Ulm (Germany); Ziehlke, Hannah; Koerner, Christian; Leo, Karl; Riede, Moritz [Institute of Applied Photophysics, TU Dresden, Mommsenstrasse 13, 01062 Dresden (Germany); Weil, Matthias [Institut fuer Chemische Technologien und Analytik, Abteilung Strukturchemie, Technische Universitaet Wien, Getreidemarkt 9/164-SC, 1060 Vienna (Austria); Tsaryova, Olga; Weiss, Andre; Uhrich, Christian; Pfeiffer, Martin [Heliatek GmbH, Treidlerstr. 3, 01139 Dresden (Germany)

    2011-03-08

    Efficient synthesis of a series of terminally dicyanovinyl (DCV)-substituted oligothiophenes, DCVnT 1-6, without solubilizing side chains synthesized via a novel convergent approach and their application as electron donors in vacuum-processed m-i-p-type planar and p-i-n-type bulk heterojunction organic solar cells is described. Purification of the products via gradient sublimation yields thermally highly stable organic semiconducting materials in single crystalline quality which allows for X-ray structure analysis. Important insights into the packing features and intermolecular interactions of these promising solar cell materials are provided. Optical absorption spectra and electrochemical properties of the oligomers are investigated and valuable structure-property relationships deduced. Photovoltaic devices incorporating DCVnTs 4-6 showed power conversion efficiencies up to 2.8% for planar and 5.2% for bulk heterojunction organic solar cells under full sun illumination (mismatch corrected simulated AM 1.5G sunlight). The 5.2% efficiency shown here represents one of the highest values ever reported for organic vacuum-deposited single heterojunction solar cells. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Process-Structure-Property Relationships for 316L Stainless Steel Fabricated by Additive Manufacturing and Its Implication for Component Engineering

    Science.gov (United States)

    Yang, Nancy; Yee, J.; Zheng, B.; Gaiser, K.; Reynolds, T.; Clemon, L.; Lu, W. Y.; Schoenung, J. M.; Lavernia, E. J.

    2016-12-01

    We investigate the process-structure-property relationships for 316L stainless steel prototyping utilizing 3-D laser engineered net shaping (LENS), a commercial direct energy deposition additive manufacturing process. The study concluded that the resultant physical metallurgy of 3-D LENS 316L prototypes is dictated by the interactive metallurgical reactions, during instantaneous powder feeding/melting, molten metal flow and liquid metal solidification. The study also showed 3-D LENS manufacturing is capable of building high strength and ductile 316L prototypes due to its fine cellular spacing from fast solidification cooling, and the well-fused epitaxial interfaces at metal flow trails and interpass boundaries. However, without further LENS process control and optimization, the deposits are vulnerable to localized hardness variation attributed to heterogeneous microstructure, i.e., the interpass heat-affected zone (HAZ) from repetitive thermal heating during successive layer depositions. Most significantly, the current deposits exhibit anisotropic tensile behavior, i.e., lower strain and/or premature interpass delamination parallel to build direction (axial). This anisotropic behavior is attributed to the presence of interpass HAZ, which coexists with flying feedstock inclusions and porosity from incomplete molten metal fusion. The current observations and findings contribute to the scientific basis for future process control and optimization necessary for material property control and defect mitigation.

  5. Quantitative structure-property relationships for chemical functional use and weight fractions in consumer articles

    Science.gov (United States)

    Chemical functional use -- the functional role a chemical plays in processes or products -- may be a useful heuristic for predicting human exposure potential in that it comprises information about the compound's likely physical properties and the product formulations or articles ...

  6. Supramolecular Dimerization and [2 + 2] Photocycloaddition Reactions of Crown Ether Styryl Dyes Containing a Tethered Ammonium Group: Structure-Property Relationships.

    Science.gov (United States)

    Ushakov, Evgeny N; Vedernikov, Artem I; Lobova, Natalia A; Dmitrieva, Svetlana N; Kuz'mina, Lyudmila G; Moiseeva, Anna A; Howard, Judith A K; Alfimov, Michael V; Gromov, Sergey P

    2015-12-31

    Molecular self-assembly is an effective strategy for controlling the [2 + 2] photocycloaddition reaction of olefins. The geometrical properties of supramolecular assemblies are proven to have a critical effect on the efficiency and selectivity of this photoreaction both in the solid state and in solution, but the role of other factors remains poorly understood. Convenient supramolecular systems to study the structure-property relationships are pseudocyclic dimers spontaneously formed by styryl dyes containing a crown ether moiety and a remote ammonium group. New dyes of this type were synthesized to investigate the effects of structural and electronic factors on the quantitative characteristics of supramolecular dimerization and [2 + 2] photocycloaddition in solution. Variable structural parameters for the styryl dyes were the size and structure of macrocyclic moiety, the nature of heteroaromatic residue, and the length of the ammonioalkyl group attached to this residue. Quantum chemical calculations of the pseudocyclic dimers were performed in order to interpret the relationships between the structure of the ammonium dyes and the efficiency of the supramolecular photoreaction. One of the dimeric complexes was obtained in the crystalline state and studied by X-ray diffraction. The results obtained demonstrate that the photocycloaddition in the pseudocyclic dimers can be dramatically affected by the electronic structure of the styryl moieties, as dependent on the electron-donating ability of the substituents on the benzene ring, and by the conformational flexibility of the pseudocycle, which determines the mobility of the olefinic bonds. The significance of electronic factors is highlighted by the fact that the photocycloaddition quantum yield in geometrically similar dimeric structures varies from ≤10(-4) to 0.38. The latter value is unusually high for olefins in solution.

  7. Structure/property relationships of the thermoelectric oxyselenides (Bi1-xAxCuOSe) (A=Ba and Ca)

    Science.gov (United States)

    Wong-Ng, Winnie; Yan, Yonggao; Kaduk, James A.; Tang, Xin F.

    2017-10-01

    The crystal structures, solid solution limit, and powder X-ray reference diffraction patterns for two 'natural superlattice' series Bi1-xBaxCuOSe (x = 0.05, 0.075, 0.1, 0.2, and 0.3), and Bi1-xCaxCuOSe (x = 0, 0.05, 0.075, 0.1, 0.2 and 0.3) have been determined. The structure/property relationships of these thermoelectric materials are summarized. As the ionic radius of Ba2+ is greater than that of Bi3+, the unit cell volume, V, of Bi1-xBaxCuOSe increases progressively from x = 0 to x = 0.2 (from 137.868 (5) Å3 to 141.194 (10) Å3, respectively). However, even though the ionic radius of Ca2+ is smaller than that of Bi3+, the unit cell volumes, V, of Bi1-xCaxCuOSe also show an increasing trend as a function of x (137.868 (5) Å3 to 139.295 (12) Å3 from x = 0 to 0.3, respectively) due to the relatively large increase in c parameter. The structure of Bi1-xAxCuOSe (A = Ba and Ca) can be considered as built from [Bi2(1-x)A2xO2]2(1-x)+ layers normal to the c-axis alternating with fluorite-like [Cu2Se2]2(1-x)- layers in the c-direction. The substitutions of Ba and Ca on the Bi site of Bi1-xAxCuOSe lead to the weakening of the 'bonding' between the [Bi2(1-x)A2xO2]2(1-x)+ and the [Cu2Se2]2(1-x)- layers (a decrease of Columbic force), resulting in an increase of the c-axis parameter and V. Powder X-ray diffraction patterns of Bi1-xAxCuOSe were submitted for inclusion in the Powder Diffraction File (PDF).

  8. A novel approach to study the structure-property relationships and applications in living systems of modular Cu2+ fluorescent probes

    Science.gov (United States)

    She, Mengyao; Yang, Zheng; Hao, Likai; Wang, Zhaohui; Luo, Tianyou; Obst, Martin; Liu, Ping; Shen, Yehua; Zhang, Shengyong; Li, Jianli

    2016-08-01

    A series of Cu2+ probe which contains 9 probes have been synthesized and established. All the probes were synthesized using Rhodamine B as the fluorophore, conjugated to various differently substituted cinnamyl aldehyde with C=N Schiff base structural motif as their core moiety. The structure-property relationships of these probes have been investigated. The change of optical properties, caused by different electronic effect and steric effect of the recognition group, has been analyzed systematically. DFT calculation simulation of the Ring-Close and Ring-Open form of all the probes have been employed to illuminate, summarize and confirm these correlations between optical properties and molecular structures. In addition, biological experiment demonstrated that all the probes have a high potential for both sensitive and selective detection, mapping of adsorbed Cu2+ both in vivo and environmental microbial systems. This approach provides a significant strategy for studying structure-property relationships and guiding the synthesis of probes with various optical properties.

  9. An Investigation of the Structure-Property Relationships for High Performance Thermoplastic Matrix, Carbon Fiber Composites with a Tailored Polyimide Interphase

    OpenAIRE

    Gardner, Slade Havelock II

    1998-01-01

    The aqueous suspension prepregging technique was used to fabricate PEEK and PPS matrix composites with polyimide interphases of tailored properties. The structure-property relationships of Ultem-type polyimide and BisP-BTDA polyimide which were made from various water soluble polyamic acid salts were studied. The molecular weight of the polyimides was shown to be dependant upon the selection of the base used for making the polyamic acid salt. The development of an Ultem-type polyimide with...

  10. Navigating Organo-Lead Halide Perovskite Phase Space via Nucleation Kinetics toward a Deeper Understanding of Perovskite Phase Transformations and Structure-Property Relationships.

    Science.gov (United States)

    Williams, Spencer T; Chueh, Chu-Chen; Jen, Alex K-Y

    2015-07-01

    Organo-lead halide perovskite photovoltaics have developed faster than our understanding of the material itself. Using the vast body of work on perovskite processing created in just the past few years, it is possible to create a better picture of this material's complex phase-transformation behavior. This concept paper summarizes and correlates the current understanding of structural intermediates, kinetic controls, and structure-property relationships of organo-lead iodide perovskites. To this end, a new way of graphically relating information is developed, allowing the simultaneous mapping of schematic kinetic relationships between all currently prevailing perovskite deposition and growth techniques.

  11. The Relationship Between Star-formation Activity and Galaxy Structural Properties in CANDELS and a Semi-analytic Model

    CERN Document Server

    Brennan, Ryan; Somerville, Rachel S; Barro, Guillermo; Bluck, Asa F L; Taylor, Edward N; Wuyts, Stijn; Bell, Eric F; Dekel, Avishai; Faber, Sandra; Ferguson, Henry C; Koekemoer, Anton M; Kurczynski, Peter; McIntosh, Daniel H; Newman, Jeffrey A; Primack, Joel

    2016-01-01

    We study the correlation of galaxy structural properties with their location relative to the SFR-M* correlation, also known as the star formation "main sequence" (SFMS), in the CANDELS and GAMA surveys and in a semi-analytic model (SAM) of galaxy formation. We first study the distribution of median Sersic index, effective radius, star formation rate (SFR) density and stellar mass density in the SFR-M* plane. We then define a redshift dependent main sequence and examine the medians of these quantities as a function of distance from this main sequence, both above (higher SFRs) and below (lower SFRs). Finally, we examine the distributions of distance from the main sequence in bins of these quantities. We find strong correlations between all of these galaxy structural properties and the distance from the SFMS, such that as we move from galaxies above the SFMS to those below it, we see a nearly monotonic trend towards higher median Sersic index, smaller radius, lower SFR density, and higher stellar density. In the...

  12. The relationship between star formation activity and galaxy structural properties in CANDELS and a semi-analytic model

    Science.gov (United States)

    Brennan, Ryan; Pandya, Viraj; Somerville, Rachel S.; Barro, Guillermo; Bluck, Asa F. L.; Taylor, Edward N.; Wuyts, Stijn; Bell, Eric F.; Dekel, Avishai; Faber, Sandra; Ferguson, Henry C.; Koekemoer, Anton M.; Kurczynski, Peter; McIntosh, Daniel H.; Newman, Jeffrey A.; Primack, Joel

    2017-02-01

    We study the correlation of galaxy structural properties with their location relative to the SFR-M* correlation, also known as the star formation `star-forming main sequence' (SFMS), in the Cosmic Assembly Near-infrared Deep Extragalactic Legacy Survey and Galaxy and Mass Assembly Survey and in a semi-analytic model (SAM) of galaxy formation. We first study the distribution of median Sérsic index, effective radius, star formation rate (SFR) density and stellar mass density in the SFR-M* plane. We then define a redshift-dependent main sequence and examine the medians of these quantities as a function of distance from this main sequence, both above (higher SFRs) and below (lower SFRs). Finally, we examine the distributions of distance from the main sequence in bins of these quantities. We find strong correlations between all of these galaxy structural properties and the distance from the SFMS, such that as we move from galaxies above the SFMS to those below it, we see a nearly monotonic trend towards higher median Sérsic index, smaller radius, lower SFR density, and higher stellar density. In the SAM, bulge growth is driven by mergers and disc instabilities, and is accompanied by the growth of a supermassive black hole which can regulate or quench star formation via active galactic nucleus feedback. We find that our model qualitatively reproduces the trends described above, supporting a picture in which black holes and bulges co-evolve, and active galactic nucleus feedback plays a critical role in moving galaxies off of the SFMS.

  13. Study on the structure-properties relationship of natural rubber/SiO2 composites modified by a novel multi-functional rubber agent

    Directory of Open Access Journals (Sweden)

    S. Y. Yang

    2014-06-01

    Full Text Available Vulcanization property and structure-properties relationship of natural rubber (NR/silica (SiO2 composites modified by a novel multi-functional rubber agent, N-phenyl- N'-(γ-triethoxysilane-propyl thiourea (STU, are investigated in detail. Results from the infrared spectroscopy (IR and X-ray photoelectron spectroscopy (XPS show that STU can graft to the surface of SiO2 under heating, resulting in a fine-dispersed structure in the rubber matrix without the connectivity of SiO2 particles as revealed by transmission electron microscopy (TEM. This modification effect reduces the block vulcanization effect of SiO2 for NR/SiO2/STU compounds under vulcanization process evidently. The 400% modulus and tensile strength of NR/SiO2/STU composites are much higher than that of NR/SiO2/TU composites, although the crystal index at the stretching ratio of 4 and crosslinking densities of NR/SiO2 composites are almost the same at the same dosage of SiO2. Consequently, a structure-property relationship of NR/SiO2/STU composites is proposed that the silane chain of STU can entangle with NR molecular chains to form an interfacial region, which is in accordance with the experimental observations quite well.

  14. Effect of Fe(3)O(4) on the sedimentation and structure-property relationship of starch under different pHs.

    Science.gov (United States)

    Palanikumar, S; Siva, P; Meenarathi, B; Kannammal, L; Anbarasan, R

    2014-06-01

    The nanosized ferrite (Fe3O4) was synthesized and characterized by analytical techniques such as Fourier transform infrared (FTIR) spectroscopy, UV-visible spectroscopy, fluorescence spectroscopy and transmission electron microscopy (TEM). The structure-property relationship of starch was studied under three different pHs namely 3.8, 7.1 and 12.5. The starch treated under acidic condition was degraded. In a similar manner, the structure-property relationship of starch in the presence of ferrite nanoparticles at three different pHs, as mentioned above was studied. The starch/ferrite nanocomposite prepared under acidic condition showed a degraded structure. Further, the polymer/nanocomposite systems were characterized by analytical techniques such as FTIR, differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), vibrating sample measurement (VSM), TEM and scanning electron microscopy (SEM). Finally, the settling velocity of starch under three different pHs both in the presence and absence of Fe3O4 was carried out to ensure the role of pH and effect of Fe3O4 on the settling velocity of starch.

  15. Land-Use and Land-Management Change: Relationships with Earthworm and Fungi Communities and Soil Structural Properties

    NARCIS (Netherlands)

    Spurgeon, D.J.; Keith, A.M.; Schmidt, O.; Lammertsma, D.R.; Faber, J.H.

    2013-01-01

    Background Change in land use and management can impact massively on soil ecosystems. Ecosystem engineers and other functional biodiversity in soils can be influenced directly by such change and this in turn can affect key soil functions. Here, we employ meta-analysis to provide a quantitative asses

  16. Flavonoids promoting HaCaT migration: I. Hologram quantitative structure-activity relationships.

    Science.gov (United States)

    Cho, Moonjae; Yoon, Hyuk; Park, Mijoo; Kim, Young Hwa; Lim, Yoongho

    2014-03-15

    Cell migration plays an important role in multicellular development and preservation. Because wound healing requires cell migration, compounds promoting cell migration can be used for wound repair therapy. Several plant-derived polyphenols are known to promote cell migration, which improves wound healing. Previous studies of flavonoids on cell lines have focused on their inhibitory effects and not on wound healing. In addition, studies of flavonoids on wound healing have been performed using mixtures. In this study, individual flavonoids were used for cellular migration measurements. Relationships between the cell migration effects of flavonoids and their structural properties have never been reported. Here, we investigated the migration of keratinocytes caused by 100 flavonoids and examined their relationships using hologram quantitative structure-activity relationships. The structural conditions responsible for efficient cell migration on keratinocyte cell lines determined from the current study will facilitate the design of flavonoids with improved activity.

  17. Predictivity Approach for Quantitative Structure-Property Models. Application for Blood-Brain Barrier Permeation of Diverse Drug-Like Compounds

    Directory of Open Access Journals (Sweden)

    Sorana D. Bolboacă

    2011-07-01

    Full Text Available The goal of the present research was to present a predictivity statistical approach applied on structure-based prediction models. The approach was applied to the domain of blood-brain barrier (BBB permeation of diverse drug-like compounds. For this purpose, 15 statistical parameters and associated 95% confidence intervals computed on a 2 × 2 contingency table were defined as measures of predictivity for binary quantitative structure-property models. The predictivity approach was applied on a set of compounds comprised of 437 diverse molecules, 122 with measured BBB permeability and 315 classified as active or inactive. A training set of 81 compounds (~2/3 of 122 compounds assigned randomly was used to identify the model and a test set of 41 compounds was used as the internal validation set. The molecular descriptor family on vertices cutting was the computation tool used to generate and calculate structural descriptors for all compounds. The identified model was assessed using the predictivity approach and compared to one model previously reported. The best-identified classification model proved to have an accuracy of 69% in the training set (95%CI [58.53–78.37] and of 73% in the test set (95%CI [58.32–84.77]. The predictive accuracy obtained on the external set proved to be of 73% (95%CI [67.58–77.39]. The classification model proved to have better abilities in the classification of inactive compounds (specificity of ~74% [59.20–85.15] compared to abilities in the classification of active compounds (sensitivity of ~64% [48.47–77.70] in the training and external sets. The overall accuracy of the previously reported model seems not to be statistically significantly better compared to the identified model (~81% [71.45–87.80] in the training set, ~93% [78.12–98.17] in the test set and ~79% [70.19–86.58] in the external set. In conclusion, our predictivity approach allowed us to characterize the model obtained on the investigated

  18. Solvent effects on the absorption spectra of potentially pharmacologically active 5-alkyl-5-arylhydantoins: A structure-property relationship study

    Directory of Open Access Journals (Sweden)

    Hmuda Sleem F.

    2013-01-01

    Full Text Available To obtain an insight into the interactions of potential anticonvulsant drugs with their surrounding, two series of 5-methyl-5-aryl- and 5-ethyl-5-arylhydantoins were synthesized and their absorption spectra were recorded in the region from 200 to 400 nm in a set of selected solvents. The effects of solvent dipolarity/polarizability and solvent-solute hydrogen bonding interactions on the absorption maxima shifts were analyzed by means of the linear solvation energy relationship (LSER concept of Kamlet and Taft. The ratio of the contributions of specific and nonspecific solvent-solute interactions were correlated with the corresponding ADME properties of the studied compounds. The correlation equations were combined with different physicochemical parameters to generate new equations, which demonstrate the reasonable relationships between solvent-solute interactions and the structure-activity parameters. [Projekat Ministarstva nauke Republike Srbije, br. 172013

  19. Energetic N-Nitramino/N-Oxyl-Functionalized Pyrazoles with Versatile π-π Stacking: Structure-Property Relationships of High-Performance Energetic Materials.

    Science.gov (United States)

    Yin, Ping; Mitchell, Lauren A; Parrish, Damon A; Shreeve, Jean'ne M

    2016-11-07

    N-Nitramino/N-oxyl functionalization strategies were employed to investigate structure-property relationships of energetic materials. Based on single-crystal diffraction data, π-π stacking of pyrazole backbones can be tailored effectively by energetic functionalities, thereby resulting in diversified energetic compounds. Among them, hydroxylammonium 4-amino-3,5-dinitro-1H-pyrazol-1-olate and dipotassium N,N'-(3,5-dinitro-1H-pyrazol-1,4-diyl)dinitramidate, with unique face-to-face π-π stacking, can be potentially used as a high-performance explosive and an energetic oxidizer, respectively. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Partitioning and lipophilicity in quantitative structure-activity relationships.

    OpenAIRE

    Dearden, J. C.

    1985-01-01

    The history of the relationship of biological activity to partition coefficient and related properties is briefly reviewed. The dominance of partition coefficient in quantitation of structure-activity relationships is emphasized, although the importance of other factors is also demonstrated. Various mathematical models of in vivo transport and binding are discussed; most of these involve partitioning as the primary mechanism of transport. The models describe observed quantitative structure-ac...

  1. STRUCTURE-PROPERTY RELATIONSHIP OF POLYELECTROLYTES AND ITS APPLICATION IN STABILIZING DRILLING-MUD IN PRESENCE OF SALTS

    Institute of Scientific and Technical Information of China (English)

    LI Zhuomei; ZHANG Xuexin; XIE Zhiming; HUANG Yuhui

    1990-01-01

    A new polyelectrolyte (SPU) has been prepared. It can depress the water-loss of drilling-mud much more effective than the commonly used acrylic polyelectrolytes even in 30% NaCl solution.SPU has phenyl group in the backbone with -SO3- in the side chain while the acrylic polyelectrolytes have C- C and -COO- respectively. there exists an intrinsic relationship between the structure of polymer and its tolerance to salts. It has been found: 1 ) The adsorption amount of polymer on clay is related closely to the flexibility of polymer chain. 2) The salt-tolerance of -SO3-is superior to -COO-. 3) Both SPU-mud and HPAN-mud are plastic fluids. The dependence of yield point on salts relates to the molecular weight of polymer and hydration of ionogenic group,which is quite different for SPU-mud and HPAN-mud. 4) The extent of raising zeta-potential of base-mud by SPU is greater than by HPAN, but the extent of dropping zeta-potential of SPU-mud by NaCl is smaller than HPAN-mud. According to these results we suppose the salt-tolerance of SPU-mud is attributed mainly to hydration of -SO3- and that of HPAN-mud mainly to network structure formed in the drilling-mud.

  2. Analyis of structure/property relationships in silkworm (Bombyx mori) and spider dragline (Nephila edulis) silks using Raman spectroscopy.

    Science.gov (United States)

    Sirichaisit, Jutarat; Brookes, Victoria L; Young, Robert J; Vollrath, Fritz

    2003-01-01

    The molecular deformation of both silkworm (Bombyx mori) and spider dragline (Nephila edulis) silks has been studied using a combination of mechanical deformation and Raman spectroscopy. The stress/strain curves for both kinds of silk showed elastic behavior followed by plastic deformation. It was found that both materials have well-defined Raman spectra and that some of the bands in the spectra shift to lower frequency under the action of tensile stress or strain. The band shift was linearly dependent upon stress for both types of silk fiber. This observation provides a unique insight into the effect of tensile deformation upon molecular structure and the relationship between structure and mechanical properties. Two similar bands in the Raman spectra of both types of silk in the region of 1000-1300 cm(-1) had significant identical rates of Raman band shift of about 7 cm(-1)/GPa and 14 cm(-1)/GPa demonstrating the similarity between the silk fibers from two different animals.

  3. Establishing Structure Property Relationship in Drug Partitioning into and Release from Niosomes: Physical Chemistry Insights with Anti-Inflammatory Drugs.

    Science.gov (United States)

    Dasgupta, Moumita; Kishore, Nand

    2017-08-31

    Understanding physical chemistry underlying interactions of drugs with delivery formulations is extremely important in devising effective drug delivery systems. The partitioning and release kinetics of diclofenac sodium and naproxen from Brij 30 and Triton X-100 niosomal formulations have been addressed based on structural characterization, partitioning energetics and release kinetics, thus establishing relationship between structures and observed properties. Both the drugs partition in nonpolar regions of TX-100 niosomes via stacking of aromatic rings. The combined effects of interactions of the drugs with polar head groups and the rigidity of the niosome vesicles determine entry and partitioning of drugs into niosomes. The observed slower rate of release of the drugs from the drug encapsulated niosomes of TX-100 than those of Brij 30, suggest stable complexation of drugs in the nonpolar interior of the former. No release of drugs from the niosomes was observed till 24 h even upon varying pH conditions without SDS. However SDS in drug loaded niosomes led to release of drugs in as early as 6 h. The sustained pattern of in vitro release kinetics of the drugs thus observed from our niosomal preparations suggest these vesicular systems to be promising for pharamaceutical applications as potential drug delivery vehicles.

  4. Lighting the Way to See Inside Two-Photon Absorption Materials: Structure-Property Relationship and Biological Imaging.

    Science.gov (United States)

    Zhang, Qiong; Tian, Xiaohe; Zhou, Hongping; Wu, Jieying; Tian, Yupeng

    2017-02-23

    The application of two-photon absorption (2PA) materials is a classical research field and has recently attracted increasing interest. It has generated a demand for new dyes with high 2PA cross-sections. In this short review, we briefly cover the structure-2PA property relationships of organic fluorophores, organic-inorganic nanohybrids and metal complexes explored by our group. (1) The two-photon absorption cross-section (δ) of organic fluorophores increases with the extent of charge transfer, which is important to optimize the core, donor-acceptor pair, and conjugation-bridge to obtain a large δ value. Among the various cores, triphenylamine appears to be an efficient core. Lengthening of the conjugation with styryl groups in the D-π-D quadrupoles and D-π-A dipoles increased δ over a long wavelength range than when vinylene groups were used. Large values of δ were observed for extended conjugation length and moderate donor-acceptors in the near-IR wavelengths. The δ value of the three-arm octupole is larger than that of the individual arm, if the core has electron accepting groups that allow significant electronic coupling between the arms; (2) Optical functional organic/inorganic hybrid materials usually show high thermal stability and excellent optical activity; therefore the design of functional organic molecules to build functional organic-inorganic hybrids and optimize the 2PA properties are significant. Advances have been made in the design of organic-inorganic nanohybrid materials of different sizes and shapes for 2PA property, which provide useful examples to illustrate the new features of the 2PA response in comparison to the more thoroughly investigated donor-acceptor based organic compounds and inorganic components; (3) Metal complexes are of particular interest for the design of new materials with large 2PA ability. They offer a wide range of metals with different ligands, which can give rise to tunable electronic and 2PA properties. The metal

  5. Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity.

    Science.gov (United States)

    Cross, R Matthew; Monastyrskyi, Andrii; Mutka, Tina S; Burrows, Jeremy N; Kyle, Dennis E; Manetsch, Roman

    2010-10-14

    Since the 1940s endochin and analogues thereof were known to be causal prophylactic and potent erythrocytic stage agents in avian models. Preliminary screening in a current in vitro assay identified several 4(1H)-quinolones with nanomolar EC(50) against erythrocytic stages of multidrug resistant W2 and TM90-C2B isolates of Plasmodium falciparum. Follow-up structure-activity relationship (SAR) studies on 4(1H)-quinolone analogues identified several key features for biological activity. Nevertheless, structure-property relationship (SPR) studies conducted in parallel revealed that 4(1H)-quinolone analogues are limited by poor solubilities and rapid microsomal degradations. To improve the overall efficacy, multiple 4(1H)-quinolone series with varying substituents on the benzenoid quinolone ring and/or the 3-position were synthesized and tested for in vitro antimalarial activity. Several structurally diverse 6-chloro-2-methyl-7-methoxy-4(1H)-quinolones with EC(50) in the low nanomolar range against the clinically relevant isolates W2 and TM90-C2B were identified with improved physicochemical properties while maintaining little to no cross-resistance with atovaquone.

  6. Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods.

    Science.gov (United States)

    Kolb, Brian; Lentz, Levi C; Kolpak, Alexie M

    2017-04-26

    Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. The result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. This work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet's ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.

  7. Structure-property relationships in an Al matrix Ca nanofilamentary composite conductor with potential application in high-voltage power transmission

    Science.gov (United States)

    Tian, Liang

    This study investigated the processing-structure-properties relationships in an Al/Ca composites using both experiments and modeling/simulation. A particular focus of the project was understanding how the strength and electrical conductivity of the composite are related to its microstructure in the hope that a conducting material with light weight, high strength, and high electrical conductivity can be developed to produce overhead high-voltage power transmission cables. The current power transmission cables (e.g., Aluminum Conductor Steel Reinforced (ACSR)) have acceptable performance for high-voltage AC transmission, but are less well suited for high-voltage DC transmission due to the poorly conducting core materials that support the cable weight. This Al/Ca composite was produced by powder metallurgy and severe plastic deformation by extrusion and swaging. The fine Ca metal powders have been produced by centrifugal atomization with rotating liquid oil quench bath, and a detailed study about the atomization process and powder characteristics has been conducted. The microstructure of Al/Ca composite was characterized by electron microscopy. Microstructure changes at elevated temperature were characterized by thermal analysis and indirect resistivity tests. The strength and electrical conductivity were measured by tensile tests and four-point probe resistivity tests. Predicting the strength and electrical conductivity of the composite was done by micro-mechanics-based analytical modeling. Microstructure evolution was studied by mesoscale-thermodynamics-based phase field modeling and a preliminary atomistic molecular dynamics simulation. The application prospects of this composite was studied by an economic analysis. This study suggests that the Al/Ca (20 vol. %) composite shows promise for use as overhead power transmission cables. Further studies are needed to measure the corrosion resistance, fatigue properties and energized field performance of this composite.

  8. Solvent extraction bis (the 2- ethylhexyl) phosphoric acid catecholamine structural property quantitative correlation; Bisu (2-echiruhekishiru) rinsan wo mochiita katekoru amin rui no yobai chushutsu to teiryoteki kozo bussho sokan

    Energy Technology Data Exchange (ETDEWEB)

    Yoshizuka, Kazuharu [Saga University, Saga (Japan); Fujimoto, Yuko; Owatari, Keisuke; Inoue, Katsutoshi

    1999-03-05

    As a basic research of separation and refinement of catecholamine (CA) by solvent extraction method which is chemical messenger of central neuron in the internal, it was extracted from dopamine (DA), adrenalin (Ad) and in hydrochloric acid aqueous solution of noradrenaline (NA). Then, each solution of chloroform. Hexane and toluene of bis (the 2 - ethylhexyl) phosphoric acid (D2EHPA) was used in respect of the stripping. All CA is CA by D2EHPA in mechanism of ion exchange: It was clarified that it was extracted as D2EHPA=1:4 complex and the extraction equilibrium constant was obtained. In addition, the consideration by molecule modeling considering the solvent effect of continuous medium types using semi-experience molecular orbital method by quantitative structural property correlation (QSPR) was carried out on got extraction equilibrium constant. (translated by NEDO)

  9. Quantitative structure activity relationship study of anticonvulsant activity of α_substituted acetamido-N-benzylacetamide derivatives

    Directory of Open Access Journals (Sweden)

    Usman Abdulfatai

    2016-12-01

    Full Text Available To develop the quantitative structure–activity relationship (QSAR for predicting the anticonvulsant activity of α_substituted acetamido-N-benzylacetamide derivatives. Density Functional Theory (B3LYP/6-31G* quantum chemical calculation method was used to find the optimized geometry of the studied molecules. Nine types of molecular descriptors were used to derive a quantitative relation between anticonvulsant activity and structural properties. The relevant molecular descriptors were selected by genetic algorithm approximation. The high value of the correlation coefficient, (R2 of 0.98, indicates that the model was satisfactory. The proposed model has good stability, robustness, and predictability on verifying with internal and external validation.

  10. Quasi-quantitative relationship between soil moisture and polarization characteristics

    Institute of Scientific and Technical Information of China (English)

    ZHANG Qiao; SUN Xiaobing; LI Ya'nan; QIAO Yanli

    2010-01-01

    Besides amplitude, frequency and phase, the polarization is another basic property of the electromagnetic wave. In the remote sensing field, the polarization is mainly applied in active detection systems of radar and iidar. This paper presents the quantitative relationship between soil moisture and polarization signatures in a certain type of soil in a farm. And this relationship is expected to be introduced on agriculture and hydrology ultimately. The experiments were performed both in the laboratory and the field. Soil samples with different moisture contents were measured at three wavebands on visible spectrum,and at several viewing angles in the plane of incidence. The polarization signature was indicated by the multi-band and multi-angle degree of linear polarization (DOLP) in this paper. The soil moisture were divided into five levels according to the properties of DOLP curves, namely, the quasi-quantitative relationship between soil moisture and its polarization signature were established. The percentages of soil moisture of the five levels are:≤10%, 10%-20%, 20%-40%, 40%-56% and >56%,respectively. Although this division for soil moisture is on a rather large scale, it will meet the precision of application agricultural and hydrologic remote sensing.

  11. Structural properties of screened Coulomb balls

    CERN Document Server

    Bonitz, M; Arp, O; Golubnychiy, V; Baumgartner, H; Ludwig, P; Piel, A; Filinov, A

    2005-01-01

    Small three-dimensional strongly coupled charged particles in a spherical confinement potential arrange themselves in a nested shell structure. By means of experiments, computer simulations and theoretical analysis, it is shown that their structural properties depend on the type of interparticle forces. Using an isotropic Yukawa interaction, quantitative agreement for shell radii and occupation is obtained.

  12. Investigation of the structure/property relationship of spray-formed 7XXX series high-strength aluminum alloys and their metal matrix composites

    Science.gov (United States)

    Sharma-Judd, Malavika M.

    2000-12-01

    The purpose of this investigation was to identify the structure/property relationship of spray formed 7XXX series alloys. High solute, ultra-high strength 7XXX series aluminum alloys with solute contents close to equilibrium solid solubility limits of the Al-Zn-Mg-Cu system have been produced by rapid solidification using spray deposition. The process yields massive preforms directly from the liquid state. Various elements, including chromium, manganese, silver, zirconium and scandium, were incorporated to produce a variety of microstructures and mechanical properties. SiC particulate was added to these same alloy compositions to produce metal matrix composites (MMCs). The resulting extruded products in the T6 and T7 conditions were evaluated and compared. Under peak-aged conditions in the unreinforced materials, strengths in excess of 860 MPa were achieved, with one alloy exceeding 900 MPa. Apart from the elongation to failure, the mechanical properties of the composite materials were equal to or superior to those of their unreinforced counterparts. The superior strength properties of the spray formed alloys were attributed to two major substructures with different scale; nanometer sized eta ' metastable precipitates and slightly larger, but finely distributed dispersoids. The large volume fraction of plate-like eta' precipitates (average size 58A, ranging up to 73 A in diameter) were identified as having a hexagonal structure with lattice parameters a = 0.488 nm and c = 1.376. The remarkable strengthening is predominantly attributed to precipitation hardening. The enhanced mechanical properties of the MMC materials are attributed to the increased dislocation density, and thus, a higher concentration of structural particles compared to the unreinforced materials. Higher gas-to-metal ratios of 4.45, as opposed to lower gas-to-metal ratios of 1.95 produced a refined grain structure with an evenly distributed second phase. In both unreinforced and MMC materials

  13. A method for quantitatively determining temporomandibular joint bony relationships.

    Science.gov (United States)

    Blaschke, D D; Blaschke, T J

    1981-01-01

    The spatial relationship of the mandibular condyle to the temporal component of the TMJ is determined quantitatively from lateral tomograms using a new method of measuring specific areas of the joint space. Condyle position along the posteroanterior axis of the joint is expressed as a ratio of the posterior joint space area divided by the anterior joint space area (the P/A ratio). A description of the method, as used in a clinical evaluation of 50 asymptomatic tMJs, and a statistical evaluation of the method's reproducibility and accuracy are given. The method was found to have both high reproducibility and high accuracy.

  14. Investigation and prediction of protein precipitation by polyethylene glycol using quantitative structure-activity relationship models.

    Science.gov (United States)

    Hämmerling, Frank; Ladd Effio, Christopher; Andris, Sebastian; Kittelmann, Jörg; Hubbuch, Jürgen

    2017-01-10

    Precipitation of proteins is considered to be an effective purification method for proteins and has proven its potential to replace costly chromatography processes. Besides salts and polyelectrolytes, polymers, such as polyethylene glycol (PEG), are commonly used for precipitation applications under mild conditions. Process development, however, for protein precipitation steps still is based mainly on heuristic approaches and high-throughput experimentation due to a lack of understanding of the underlying mechanisms. In this work we apply quantitative structure-activity relationships (QSARs) to model two parameters, the discontinuity point m* and the β-value, that describe the complete precipitation curve of a protein under defined conditions. The generated QSAR models are sensitive to the protein type, pH, and ionic strength. It was found that the discontinuity point m* is mainly dependent on protein molecular structure properties and electrostatic surface properties, whereas the β-value is influenced by the variance in electrostatics and hydrophobicity on the protein surface. The models for m* and the β-value exhibit a good correlation between observed and predicted data with a coefficient of determination of R(2)≥0.90 and, hence, are able to accurately predict precipitation curves for proteins. The predictive capabilities were demonstrated for a set of combinations of protein type, pH, and ionic strength not included in the generation of the models and good agreement between predicted and experimental data was achieved.

  15. CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats.

    Science.gov (United States)

    Toropova, A P; Toropov, A A; Benfenati, E; Gini, G; Leszczynska, D; Leszczynski, J

    2011-09-01

    For six random splits, one-variable models of rat toxicity (minus decimal logarithm of the 50% lethal dose [pLD50], oral exposure) have been calculated with CORAL software (http://www.insilico.eu/coral/). The total number of considered compounds is 689. New additional global attributes of the simplified molecular input line entry system (SMILES) have been examined for improvement of the optimal SMILES-based descriptors. These global SMILES attributes are representing the presence of some chemical elements and different kinds of chemical bonds (double, triple, and stereochemical). The "classic" scheme of building up quantitative structure-property/activity relationships and the balance of correlations (BC) with the ideal slopes were compared. For all six random splits, best prediction takes place if the aforementioned BC along with the global SMILES attributes are included in the modeling process. The average statistical characteristics for the external test set are the following: n = 119 ± 6.4, R(2) = 0.7371 ± 0.013, and root mean square error = 0.360 ± 0.037. Copyright © 2011 Wiley Periodicals, Inc.

  16. Relationship of quantitative structure and pharmacokinetics in fluoroquinolone antibacterials

    Institute of Scientific and Technical Information of China (English)

    Die Cheng; Wei-Ren Xu; Chang-Xiao Liu

    2007-01-01

    AIM: To study the relationship between quantitative structure and pharmacokinetics (QSPkR) of fluoroquinolone antibacterials.METHODS: The pharmacokinetic (PK) parameters of oral fluoroquinolones were collected from the literature. These pharmacokinetic data were averaged, 19 compounds were used as the training set, and 3 served as the test set. Genetic function approximation (GFA)module of Cerius2 software was used in QSPkR analysis.RESULTS: A small volume and large polarizability and surface area of substituents at C-7 contribute to a large area under the curve (AUC) for fluoroquinolones. Large polarizability and small volume of substituents at N-1 contribute to a long half life elimination.CONCLUSION: QSPkR models can contribute to some fluoroquinolones antibacterials with excellent pharmacokinetic properties.

  17. Review of Quantitative Structure - Activity Relationships for Acute Mammalian Toxicity

    Directory of Open Access Journals (Sweden)

    Iglika Lessigiarska

    2006-12-01

    Full Text Available This paper reviews Quantitative Structure-Activity Relationship (QSAR models for acute mammalian toxicity published in the last decade. A number of QSAR models based on cytotoxicity data from mammalian cell lines are also included because of their possible use as a surrogate system for predicting acute toxicity to mammals. On the basis of the review, the following conclusions can be made: i a relatively small number of models for in vivo toxicity are published in the literature. This is due to the nature of the endpoint - acute systemic toxicity is usually related to whole body phenomena and therefore is very complex. The complexity of the mechanisms involved leads to difficulties in the QSAR modelling; ii most QSAR models identify hydrophobicity as a parameter of high importance for the modelled toxicity. In addition, many models indicate the role of the electronic and steric effects; iii most of the literature-based models are restricted to single chemical classes. Models based on more heterogeneous data sets are those incorporated in expert systems. In general, the QSAR models for mammalian toxicity identified in this review are considered useful for investigating the mechanisms of toxicity of defined chemical classes. However, for predictive purposes in the regulatory assessment of chemicals most of the models require additional information to satisfy internationally agreed validation principles. In addition, the development of new models covering larger chemical domains would be useful for the regulatory assessment of chemicals.

  18. Quantitative relationship between pollen and vegetation in northern China

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    205 surface pollen samples from different communities in Northern China were analyzed to understand the quantitative relationship between pollen and its original vegetation. Pollen analysis and vegetation investigation show that the pollen assemblages differ a lot in different vegetation regions. Arboreal pollen account for more than 30% in temperate broad-deciduous forests region. In temperate steppe regions, herb pollen percentages are more than 90%, where Artemisia and Chenopodiaceae are domi- nant pollen types with Artemisia percentages more than 30%. In temperate desert, Chenopodiaceae pollen percentages are more than Artemisia, where ferns are rare. Cyperaceae pollen percentages are more than 20% in sub-alpine or cold meadows. The relations between pollen percentages and vegeta- tion cover indicate that most arboreal pollen shows a close relationship with parent plant covers, most shrubby pollen types have more or less correlations, but most herbs do not show clear correlations. For arboreal pollen types, Picea pollen shows the closest correlation with spruce trees coverage, then is Quercus and Carpinus. Betula, Larix and Juglans have also high correlation coefficients with their plants coverage, but Betula pollen is of overrepresented pollen type and more than 40% in birch forest, while Larix and Juglans pollen is underrepresented and pollen percentages are more than 10% in Larix or Juglans pure forests. Pinus is of overrepresented pollen type, and pollen percentages have some relations with plants cover. Pine forest might present when Pinus pollen percentages are more than 30%. The relations between Ulmus and Populus pollen percentages and vegetation cover are not close, where they are mixed with other arbors, they cannot be recorded easily, but if their pollen percentages are more than 1%, Ulmus or Populus trees should exist. For shrubby pollen types, the correlation be- tween Vitex pollen percentages and vegetation cover is the highest, then is Corylus

  19. Quantitative relationship between pollen and vegetation in northern China

    Institute of Scientific and Technical Information of China (English)

    XU QingHai; LI YueCong; YANG XiaoLan; ZHENG ZhenHua

    2007-01-01

    205 surface pollen samples from different communities in Northern China were analyzed to understand the quantitative relationship between pollen and its original vegetation. Pollen analysis and vegetation investigation show that the pollen assemblages differ a lot in different vegetation regions. Arboreal pollen account for more than 30%in temperate broad-deciduous forests region. In temperate steppe regions, herb pollen percentages are more than 90%,where Artemisia and Chenopodiaceae are dominant pollen types with Artemisia percentages more than 30%.In temperate desert, Chenopodiaceae pollen percentages are more than Artemisia, where ferns are rare. Cyperaceae pollen percentages are more than 20% in sub-alpine or cold meadows. The relations between pollen percentages and vegetation cover indicate that most arboreal pollen shows a close relationship with parent plant covers, most shrubby pollen types have more or less correlations, but most herbs do not show clear correlations. For arboreal pollen types, Picea pollen shows the closest correlation with spruce trees coverage, then is Quercus and Carpinus. Betula, Larix and Juglans have also high correlation coefficients with their plants coverage, but Betula pollen is of overrepresented pollen type and more than 40% in birch forest, while Larix and Juglans pollen is underrepresented and pollen percentages are more than 10%in Larix or Juglans pure forests. Pinus is of overrepresented pollen type, and pollen percentages have some relations with plants cover. Pine forest might present when Pinus pollen percentages are more than 30%.The relations between Ulmus and Populus pollen percentages and vegetation cover are not close, where they are mixed with other arbors. They cannot be recorded easily, but if their pollen percentages are more than 1%,Uimus or Populus trees should exist. For shrubby pollen types, the correlation between Vitex pollen percentages and vegetation cover is the highest, then is Corylus, Tamariaceae

  20. A review of the structure-property relationships in lead-free piezoelectric (1-x)Na0.5Bi0.5TiO3-(x)BaTiO3

    Science.gov (United States)

    McQuade, Ryan R.; Dolgos, Michelle R.

    2016-10-01

    Piezoelectric materials are increasingly being investigated for energy harvesting applications where (1-x)Na0.5Bi0.5TiO3-(x)BaTiO3 (NBT-BT) is an important lead-free piezoelectric material with potential to be used as an actuator in energy harvesting devices. Much effort has been put into modifying NBT-BT to tune the properties for specific applications, but there is currently no consensus regarding the structure-property relationships in this material, making targeted, rational design a major challenge. In this review, we will summarize the current body of knowledge of NBT-BT and discuss contradicting studies, unresolved problems, and future directions in the field.

  1. Misconceived Relationships between Logical Positivism and Quantitative Research: An Analysis in the Framework of Ian Hacking.

    Science.gov (United States)

    Yu, Chong Ho

    Although quantitative research methodology is widely applied by psychological researchers, there is a common misconception that quantitative research is based on logical positivism. This paper examines the relationship between quantitative research and eight major notions of logical positivism: (1) verification; (2) pro-observation; (3)…

  2. Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships.

    Science.gov (United States)

    Cross, R Matthew; Maignan, Jordany R; Mutka, Tina S; Luong, Lisa; Sargent, Justin; Kyle, Dennis E; Manetsch, Roman

    2011-07-14

    Antimalarial activity of 1,2,3,4-tetrahydroacridin-9(10H)-ones (THAs) has been known since the 1940s and has garnered more attention with the development of the acridinedione floxacrine (1) in the 1970s and analogues thereof such as WR 243251 (2a) in the 1990s. These compounds failed just prior to clinical development because of suboptimal activity, poor solubility, and rapid induction of parasite resistance. Moreover, detailed structure-activity relationship (SAR) studies of the THA core scaffold were lacking and SPR studies were nonexistent. To improve upon initial findings, several series of 1,2,3,4-tetrahydroacridin-9(10H)-ones were synthesized and tested in a systematic fashion, examining each compound for antimalarial activity, solubility, and permeability. Furthermore, a select set of compounds was chosen for microsomal stability testing to identify physicochemical liabilities of the THA scaffold. Several potent compounds (EC(50) < 100 nM) were identified to be active against the clinically relevant isolates W2 and TM90-C2B while possessing good physicochemical properties and little to no cross-resistance.

  3. Structure-property relationship for in vitro siRNA delivery performance of cationic 2-hydroxypropyl-β-cyclodextrin: PEG-PPG-PEG polyrotaxane vectors.

    Science.gov (United States)

    Badwaik, Vivek D; Aicart, Emilio; Mondjinou, Yawo A; Johnson, Merrell A; Bowman, Valorie D; Thompson, David H

    2016-04-01

    Nanoparticle-mediated siRNA delivery is a promising therapeutic approach, however, the processes required for transport of these materials across the numerous extracellular and intracellular barriers are poorly understood. Efficient delivery of siRNA-containing nanoparticles would ultimately benefit from an improved understanding of how parameters associated with these barriers relate to the physicochemical properties of the nanoparticle vectors. We report the synthesis of three Pluronic(®)-based, cholesterol end-capped cationic polyrotaxanes (PR(+)) threaded with 2-hydroxypropyl-β-cyclodextrin (HPβCD) for siRNA delivery. The biological data showed that PR(+):siRNA complexes were well tolerated (∼90% cell viability) and produced efficient silencing (>80%) in HeLa-GFP and NIH 3T3-GFP cell lines. We further used a multi-parametric approach to identify relationships between the PR(+) structure, PR(+):siRNA complex physical properties, and biological activity. Small angle X-ray scattering and cryoelectron microscopy studies reveal periodicity and lamellar architectures for PR(+):siRNA complexes, whereas the biological assays, ζ potential measurements, and imaging studies suggest that silencing efficiency is influenced by the effective charge ratio (ρeff), polypropylene oxide (PO) block length, and central PO block coverage (i.e., rigidity) of the PR(+) core. We infer from our findings that more compact PR(+):siRNA nanostructures arising from lower molecular weight, rigid rod-like PR(+) polymer cores produce improved silencing efficiency relative to higher molecular weight, more flexible PR(+) vectors of similar effective charge. This study demonstrates that PR(+):siRNA complex formulations can be produced having higher performance than Lipofectamine(®) 2000, while maintaining good cell viability and siRNA sequence protection in cell culture.

  4. Synthesis-atomic structure-properties relationships in metallic nanoparticles by total scattering experiments and 3D computer simulations: case of Pt-Ru nanoalloy catalysts.

    Science.gov (United States)

    Prasai, Binay; Ren, Yang; Shan, Shiyao; Zhao, Yinguang; Cronk, Hannah; Luo, Jin; Zhong, Chuan-Jian; Petkov, Valeri

    2015-05-07

    observed enhancement of the catalytic activity of PtxRu100-x alloy NPs at x ∼ 50. Implications of so-established relationships between the atomic structure and catalytic activity of Pt-Ru alloy NPs on efforts aimed at improving further the latter by tuning-up the former are discussed and the usefulness of detailed NP structure studies to advancing science and technology of metallic NPs - exemplified.

  5. Synthesis-atomic structure-properties relationships in metallic nanoparticles by total scattering experiments and 3D computer simulations: case of Pt-Ru nanoalloy catalysts

    Science.gov (United States)

    Prasai, Binay; Ren, Yang; Shan, Shiyao; Zhao, Yinguang; Cronk, Hannah; Luo, Jin; Zhong, Chuan-Jian; Petkov, Valeri

    2015-04-01

    observed enhancement of the catalytic activity of PtxRu100-x alloy NPs at x ~ 50. Implications of so-established relationships between the atomic structure and catalytic activity of Pt-Ru alloy NPs on efforts aimed at improving further the latter by tuning-up the former are discussed and the usefulness of detailed NP structure studies to advancing science and technology of metallic NPs - exemplified.An approach to determining the 3D atomic structure of metallic nanoparticles (NPs) in fine detail and using the unique knowledge obtained for rationalizing their synthesis and properties targeted for optimization is described and exemplified on Pt-Ru alloy NPs of importance to the development of devices for clean energy conversion such as fuel cells. In particular, PtxRu100-x alloy NPs, where x = 31, 49 and 75, are synthesized by wet chemistry and activated catalytically by a post-synthesis treatment involving heating under controlled N2-H2 atmosphere. So-activated NPs are evaluated as catalysts for gas-phase CO oxidation and ethanol electro-oxidation reactions taking place in fuel cells. Both as-synthesized and activated NPs are characterized structurally by total scattering experiments involving high-energy synchrotron X-ray diffraction coupled to atomic pair distribution functions (PDFs) analysis. 3D structure models both for as-synthesized and activated NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modelling Sutton-Chen method. Models are refined against the experimental PDF data by reverse Monte Carlo simulations and analysed in terms of prime structural characteristics such as metal-to-metal bond lengths, bond angles and first coordination numbers for Pt and Ru atoms. Analysis indicates that, though of a similar type, the atomic structure of as-synthesized and respective activated NPs differ in several details of importance to NP catalytic properties. Structural characteristics of activated NPs and data for their catalytic

  6. Structure-property relationships of mullite-SiC-Al{sub 2}O{sub 3}–ZrO{sub 2} composites developed during carbothermal reduction of aluminosilicate minerals

    Energy Technology Data Exchange (ETDEWEB)

    Seifollahzadeh, P., E-mail: Pseifollahzadeh.mat@stu.yazd.ac.ir; Kalantar, M.; Ghasemi, S.S.

    2015-10-25

    Evolution of SiC and ZrO{sub 2} in the matrix of Al{sub 2}O{sub 3} or mullite have been reported to enhance a higher toughness, good thermal shock resistance (lowering thermal expansion and improving thermal conductivity) and improved creep resistance of composite materials. In this study, the structure-property relationships of mullite-Al{sub 2}O{sub 3} matrix composites have been investigated in conjunction with the evolution of reinforcing phases such as SiC–ZrO{sub 2} by an economical heat treatment process called carbothermal reduction of inorganic minerals (Kaolinite, Andalusite, Zircon). The influence of starting materials in relation with the variation in molar ratio of C/SiO{sub 2} on the phase composition, microstructures, physical and mechanical properties have been studied. Light microscopy has been supplemented with scanning electron microscopy, XRD analysis, differential thermal and thermal gravity analysis to follow the structure-property relationships. The experimental results show that with increasing of C/SiO{sub 2} ratio in starting materials, very fine SiC whiskers have been formed in the microstructures. Moreover, the densification and strength are considerable higher for ZrO{sub 2} + SiC containing composites in comparison to that of only SiC added ones. Furthermore, it has been found that the appropriate ratio of C/SiO{sub 2} with the associated firing temperature to develop a higher densification and SiC crystallization have been related to the 3.5, 1550 °C for kaolinite, 3.5, 1450 °C for zircon and 5.5, 1600 °C for andalusite containing composite samples, respectively. - Highlights: • In-situ formation of SiC whiskers in matrix of alumina + mullite composites. • Advantage of availability, abundance and economical for starting materials. • Lack of environmental problems in comparable of utilization of whiskers directly. • A mixture of coke and alumina as a protective layer instead of inert atmosphere. • Fabrication of advanced

  7. Structure-Property Relationships in Intercalated Graphite.

    Science.gov (United States)

    1984-10-15

    2% 293 (1984). 45. "Raman Microprobe Studies of the Structure of SbCls-Graphite Intercalation Compounds’, L.E. McNeil, J. Steinbeck , L. Salamanca-Riba...Using the Rutherford Backscattering-Channeling Teachnique’, G. Braunstein, B. Elman, J. Steinbeck , M.S. Dresseihaus, T. Venkatesan and B. Wilkens, to be...8217Razuan Mcroprobe Observation of Intercalate Contraction In Graphite Inter- calation Compounds’, L.E. McNeil, J. Steinbeck , L. Salamancar-Riba, and G

  8. Structure-Property Relationships in Intercalated Graphite.

    Science.gov (United States)

    1985-07-10

    and . vermicular graphite host materials. Detailed TEM results show that the glassy phase is induced by the electron beam irradiation through a...sample thickness could be related to the observation of a glass phase, experiments were carried out using both kish and vermicular graphite host materials

  9. Structure-Property Relationships in Intercalated Graphite.

    Science.gov (United States)

    1982-10-01

    phonon dispersion relations) G. Timp, Graduate Student (electron microscopy, high field magneto- resistance, modeling) L. Salamanca -Riba, Graduate...transition, in agreement with Monte Carlo calculations based on 2-dimensional models. 3.3.3 Fermi Surface Measurements To determine the electronic...Intercalation Compounds", M. Shayegan, M. Elahy, L. Salamanca -Riba, J. Heremans, C. Nicolini, and G. Dresselhaus, Bulletin APS 27, 342 (1982). 45

  10. Structure-properties relationships in polymeric fibres

    NARCIS (Netherlands)

    Penning, Jan Paul

    1994-01-01

    Dit proefschrift beschrijft een onderzoek naar de samenhang tussen de struktuur en de mechanische eigenschappen van polymere vezels, met als centrale vraag hoe men deze eigenschappen het best kan beschrijven op grond van de vezelstruktuur en hoe deze struktuur onstaat tijdens de diverse stappen van

  11. Structure property relationships in various filled polymers

    Science.gov (United States)

    Yu, Jiong

    The toughness of impact modified poly(vinyl chloride) (PVC) compounds was examined using a modified Charpy test. Increasing impact speed resulted in a quasi-brittle to ductile transition in all PVC compounds. In the quasi-brittle region, a PVC of 56,000 Mw fractured through a craze-like damage zone that could be described by a modified Dugdale model. Furthermore, the same molecular weight PVC modified with either 10 pph chlorinated polyethylene (CPE) or 10 pph methylmethacrylate-butadiene-styrene (MBS) impact modifier also conformed to the Dugdale model with the craze-like damage zone. It was found that CPE effectively improved the impact performance of PVC by shifting the quasi-brittle to ductile transition to a higher loading rate. Compared to CPE, MBS was found to be a better impact modifier and resulted in a higher quasi-brittle to ductile transition loading rate in the same PVC matrix. Fracture initiation toughness of all the materials was described by the Hayes-Williams modification of the Dugdale model. The intrinsic brittle fracture energy obtained by extrapolation to zero craze length was determined only by the PVC matrix and was independent of the impact modifier. However, the kinetics of craze growth, and hence the response to rapid loading, depended on the impact modifier. Increasing molecular weight of the PVC resin resulted in a more complex damage zone that was not amendable to the Dugdale analysis. A new in-situ infusion method was used to incorporate small amounts (ca. 1wt%) of metal and metal oxide particles into a polymer matrix. Nano-sized particles were observed by both transmission electron microscopy (TEM) and atomic force microscopy (AFM). Oxygen (O2) and carbon dioxide (CO2) transport properties of the infused materials were investigated using a dynamic diffusion approach in which both testing and purge gases can be controlled. It was discovered that trace amounts (ca. 2%) of hydrogen (H2) in the purge gas was sufficient to considerably reduce the O2 flux of FEP films infused with Palladium (Pd) nano-particles, up to two hundred fold decrease. In contrast, H2 has essentially no effect on the transport of CO2. The generality of the remarkable reduction in oxygen flux was also demonstrated with films of PP, LLDPE, PET, Nylon 6,6 infused with Pd nano-particles. This oxygen scavenging effect became more pronounced at lower oxygen concentrations. The catalytic role of Pd in the reaction of O2 and H2, and the enormous surface area provided by the dispersed nano-particles were responsible for this highly efficient oxygen scavenging effect. (Abstract shortened by UMI.)

  12. Structure-Property Relationship of Thermoset Nanocomposites

    NARCIS (Netherlands)

    Faraz, M.I.

    2013-01-01

    In this thesis we report the synthesis, characterization and thermo-mechanical properties of a high-temperature resistant themoset nanocomposite system based on an aero-space-grade Bismaleimide resin. Various processing techniques with various fillers are used. The emphasis is on establishing the re

  13. Text mining in students' course evaluations: Relationships between open-ended comments and quantitative scores

    DEFF Research Database (Denmark)

    Sliusarenko, Tamara; Clemmensen, Line Katrine Harder; Ersbøll, Bjarne Kjær

    2013-01-01

    Extensive research has been done on student evaluations of teachers and courses based on quantitative data from evaluation questionnaires, but little research has examined students' written responses to open-ended questions and their relationships with quantitative scores. This paper analyzes suc...

  14. Quantitative Analysis on the Relationship between Population Distribution and Environment Factors in Mountain Area

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    [Objective] The aim was to analyze the relationship between population distribution and environment factors in mountain area quantitatively.[Method] Taking the contiguous area of Sichuan,Yunnan and Guizhou Province as study object,population density and residential point density were chosen as the indices of population distribution,and the quantitative relationship between population distribution and environment factors (including altitude,topography relief amplitude,land use,road network and river network)...

  15. THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (3D-QSPR) MODELS FOR PREDICTION OF THERMODYNAMIC PROPERTIES OF POLYCHLORINATED BIPHENYLS (PCBS): ENTHALPY OF SUBLIMATION. (R826133)

    Science.gov (United States)

    The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

  16. Quantitative structure-property relationships of electroluminescent materials: Artificial neural networks and support vector machines to predict electroluminescence of organic molecules

    Indian Academy of Sciences (India)

    Alana Fernandes Golin; Ricardo Stefani

    2013-12-01

    Electroluminescent compounds are extensively used as materials for application in OLED. In order to understand the chemical features related to electroluminescence of such compounds, QSPR study based on neural network model and support vector machine was developed on a series of organic compounds commonly used in OLED development. Radial-basis function-SVM model was able to predict the electroluminescence with good accuracy ( = 0.90). Moreover, RMSE of support vector machine model is approximately half of RMSE observed for artificial neural networks model, which is significant from the point of view of model precision, as the dataset is very small. Thus, support vector machine is a good method to build QSPR models to predict the electroluminescence of materials when applied to small datasets. It was observed that descriptors related to chemical bonding and electronic structure are highly correlated with electroluminescence properties. The obtained results can help in understating the structural features related to the electroluminescence, and supporting the development of new electroluminescent materials.

  17. Elucidating the structure-property relationships of donor-π-acceptor dyes for dye-sensitized solar cells (DSSCs) through rapid library synthesis by a one-pot procedure.

    Science.gov (United States)

    Fuse, Shinichiro; Sugiyama, Sakae; Maitani, Masato M; Wada, Yuji; Ogomi, Yuhei; Hayase, Shuzi; Katoh, Ryuzi; Kaiho, Tatsuo; Takahashi, Takashi

    2014-08-18

    The creation of organic dyes with excellent high power conversion efficiency (PCE) is important for the further improvement of dye-sensitized solar cells. We wish to describe the rapid synthesis of a 112-membered donor-π-acceptor dye library by a one-pot procedure, evaluation of PCEs, and elucidation of structure-property relationships. No obvious correlations between ε, and the η were observed, whereas the HOMO and LUMO levels of the dyes were critical for η. The dyes with a more positive E(HOMO), and with an E(LUMO)<-0.80 V, exerted higher PCEs. The proper driving forces were crucial for a high J(sc), and it was the most important parameter for a high η. The above criteria of E(HOMO) and E(LUMO) should be useful for creating high PCE dyes; nevertheless, that was not sufficient for identifying the best combination of donor, π, and acceptor blocks. Combinatorial synthesis and evaluation was important for identifying the best dye.

  18. An investigation of the structure-property relationships in ionic polymer polymer composites (IP2Cs) manufactured by polymerization in situ of PEDOT/PSS on Nafion®117

    Science.gov (United States)

    Di Pasquale, G.; Graziani, S.; Messina, F. G.; Pollicino, A.; Puglisi, R.; Umana, E.

    2014-03-01

    Ionic polymer polymer composites (IP2Cs) are all-organic electroactive polymers (EAPs) that show sensing and actuation capabilities when a deformation or a voltage is applied, respectively. They are fabricated starting from an ionic polymer coated on both sides with a conducting polymer as electrode element. In this work, poly(3,4-ethylendioxytiophene)-poly-(styrenesulfonate) (PEDOT/PSS) has been polymerized directly on Nafion®117 membrane and devices have been manufactured varying the polymerization time. Water and ethylene glycol (EG) have been used as solvents. The obtained IP2Cs have been characterized using thermal and mechanical analyses and electromechanically tested. The results have shown that in IP2Cs manufactured by polymerization in situ the PEDOT/PSS layer adheres very strongly on the Nafion®117 film, improving the possibility of rehydrating the devices after use. Moreover, taking into account that the different polymerization times influence the uniformity of the surface of the organic electrode and, consequently, both device stiffness and electrode conductivity, the structure-property relationships of the obtained devices have been investigated. The influence of the different solvents inside the devices has also been studied when IP2Cs have been used as actuators or sensors. Reported results show that it is possible to modulate the performances of IP2Cs by varying some manufacture parameters and the solvent.

  19. Quantitative relationships for the prediction of the vapor pressure of some hydrocarbons from the van der Waals molecular surface

    Directory of Open Access Journals (Sweden)

    Olariu Tudor

    2015-01-01

    Full Text Available A quantitative structure - property relationship (QSPR modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes using the van der Waals (vdW surface area, SW/Å2, calculated by the Monte Carlo method, as the molecular descriptor. The QSPR model developed from the subset of 63 alkanes (C1-C16, deemed as the training set, was successfully used for the prediction of the log (VP / Pa values of the 21 cycloalkanes, which was the external prediction (test subset. A QSPR model was also developed for a series composed of all 84 hydrocarbons. Both QSPR models were statistically tested for their ability to fit the data and for prediction. The results showed that the vdW molecular surface used as molecular descriptor (MD explains the variance of the majority of the log (VP / Pa values in this series of 84 hydrocarbons. This MD describes very well the intermolecular forces that hold neutral molecules together. The clear physical meaning of the molecular surface values, SW/Å2, could explain the success of the QSPR models obtained with a single structural molecular descriptor.

  20. Excited States and Photodebromination of Selected Polybrominated Diphenyl Ethers: Computational and Quantitative Structure—Property Relationship Studies

    Directory of Open Access Journals (Sweden)

    Jin Luo

    2015-01-01

    Full Text Available This paper presents a density functional theory (DFT/time-dependent DFT (TD-DFT study on the lowest lying singlet and triplet excited states of 20 selected polybrominateddiphenyl ether (PBDE congeners, with the solvation effect included in the calculations using the polarized continuum model (PCM. The results obtained showed that for most of the brominated diphenyl ether (BDE congeners, the lowest singlet excited state was initiated by the electron transfer from HOMO to LUMO, involving a π–σ* excitation. In triplet excited states, structure of the BDE congeners differed notably from that of the BDE ground states with one of the specific C–Br bonds bending off the aromatic plane. In addition, the partial least squares regression (PLSR, principal component analysis-multiple linear regression analysis (PCA-MLR, and back propagation artificial neural network (BP-ANN approaches were employed for a quantitative structure-property relationship (QSPR study. Based on the previously reported kinetic data for the debromination by ultraviolet (UV and sunlight, obtained QSPR models exhibited a reasonable evaluation of the photodebromination reactivity even when the BDE congeners had same degree of bromination, albeit different patterns of bromination.

  1. Heterogeneous fenton degradation of azo dyes catalyzed by modified polyacrylonitrile fiber fe complexes: QSPR (quantitative structure peorperty relationship) study.

    Science.gov (United States)

    Li, Bing; Dong, Yongchun; Ding, Zhizhong

    2013-07-01

    The amidoximated polyacrylonitrile (PAN) fiber Fe complexes were prepared and used as the heterogeneous Fenton catalysts for the degradation of 28 anionic water soluble azo dyes in water under visible irradiation. The multiple linear regression (MLR) method was employed to develop the quantitative structure property relationship (QSPR) model equations for the decoloration and mineralization of azo dyes. Moreover, the predictive ability of the QSPR model equations was assessed using Leave-one-out (LOO) and cross-validation (CV) methods. Additionally, the effect of Fe content of catalyst and the sodium chloride in water on QSPR model equations were also investigated. The results indicated that the heterogeneous photo-Fenton degradation of the azo dyes with different structures was conducted in the presence of the amidoximated PAN fiber Fe complex. The QSPR model equations for the dye decoloration and mineralization were successfully developed using MLR technique. MW/S (molecular weight divided by the number of sulphonate groups) and NN=N (the number of azo linkage) are considered as the most important determining factor for the dye degradation and mineralization, and there is a significant negative correlation between MW/S or NN=N and degradation percentage or total organic carbon (TOC) removal. Moreover, LOO and CV analysis suggested that the obtained QSPR model equations have the better prediction ability. The variation in Fe content of catalyst and the addition of sodium chloride did not alter the nature of the QSPR model equations.

  2. Quantitative analyses of relationships between ecotoxicological effects and combined pollution

    Institute of Scientific and Technical Information of China (English)

    ZHOU Qixing; CHENG Yun; ZHANG Qianru; LIANG Jidong

    2004-01-01

    The responses of wheat Triticum aestivum,rice Oryza sativa,earthworms Eisenia foetida,and prawns Penaeus japonicus to combined acetochlor-Cu,Cd-Zn were studied in hydroponic and soil-culturing systems using the methods of ecotoxicology.In particular,systematically quantitative analyses were documented by field experiments.Results showed that ecotoxicological effects under the combined pollution were not only related to chemical properties of pollutants but also dependent on the concentration level of pollutants,in particular on the combination of concentrations of pollutants in ecosystems.Additionally,species of organisms,especially the type of ecosystem,determined the influences.To some extent,biological tissue targets attacked by pollutants were an important factor.

  3. Structure-property relationship of 3-(4-substituted benzyl)-1,3-diazaspiro[4.4]nonane-2,4-diones as new potentional anticonvulsant agents. An experimental and theoretical study

    Science.gov (United States)

    Lazić, Anita M.; Božić, Bojan Đ.; Vitnik, Vesna D.; Vitnik, Željko J.; Rogan, Jelena R.; Radovanović, Lidija D.; Valentić, Nataša V.; Ušćumlić, Gordana S.

    2017-01-01

    The structure-property relationship of newly synthesized 3-(4-substituted benzyl)-1,3-diazaspiro [4.4]nonane-2,4-diones was studied by experimental and calculated methods. The prepared compounds were characterized by UV-Vis, FT-IR, 1H NMR and 13C NMR spectroscopy and elemental analysis. The crystal structure was elucidated by single-crystal X-ray diffraction. The 3-benzyl-1,3-diazaspiro[4.4]nonane-2,4-dione crystallizes in triclinic P-1 space group, with two crystallographically independent molecules in the asymmetric unit. Cyclopentane ring adopts an envelope conformation. A three-dimensional crystal packing is governed by hydrogen N-H⋯O bonds, numerous C-H⋯O/N and C-H … π interactions between neighboring molecules. Density functional theory (DFT) calculations with B3LYP and M06-2X methods using 6-311++G(d,p) basis set were performed to provide structural and spectroscopic information. Comparisons between experimental and calculated UV-Vis spectral properties suggest that the monomeric form of the investigated spirohydantoins is dominant in all used solvents. The effects of substituents on the absorption spectra of spirohydantoins are interpreted by correlation of absorption frequencies with Hammett equation. The lipophilicities of the investigated molecules were estimated by calculation of their log P values. Some of the spirohydantoins synthesized in this work, exhibit the lipophilicities comparable to the standard medicine anticonvulsant drug Phenytoin. The results obtained in this investigation afford guidelines for the preparation of new derivatives of spirohydantoin as potential anticonvulsant agents and for better understanding the structure-activity relationship.

  4. Quantitative relationship of sick building syndrome symptoms with ventilation rates

    Energy Technology Data Exchange (ETDEWEB)

    Fisk, William J.; Mirer, Anna G.; Mendell, Mark J.

    2009-01-01

    Data from published studies were combined and analyzed to develop best-fit equations and curves quantifying the change in sick building syndrome (SBS) symptom prevalence in office workers with ventilation rate. For each study, slopes were calculated, representing the fractional change in SBS symptom prevalence per unit change in ventilation rate per person. Values of ventilation rate, associated with each value of slope, were also calculated. Linear regression equations were fitted to the resulting data points, after weighting by study size. Integration of the slope-ventilation rate equations yielded curves of relative SBS symptom prevalence versus ventilation rate. Based on these analyses, as the ventilation rate drops from 10 to 5 L/s-person, relative SBS symptom prevalence increases approximately 23percent (12percent to 32percent), and as ventilation rate increases from 10 to 25 L/s-person, relative prevalence decreases approximately 29percent (15percent to 42percent). Variations in SBS symptom types, building features, and outdoor air quality may cause the relationship ofSBS symptom prevalence with ventilation rate in specific situations to differ from the average relationship predicted in this paper.

  5. Some Structural Properties of SAT

    Institute of Scientific and Technical Information of China (English)

    刘田

    2000-01-01

    The following four conjectures about structural properties of SAT are studied in this paper. (1) SAT ∈ PSPARSE∩NP; (2) SAT ∈ SRTDtt; (3) SAT ∈ PbttAPP; (4) FPSttAT = FPSATlog. It is proved that some pairs of these conjectures imply P = NP, for example, if SAT ∈ PSPARSE∩NP and SAT ∈ PbttAPP, or if SAT ∈ SRTDtt and SAT ∈ PbttAPP, then P = NP. This improves previous results in literature.

  6. Quantitative relationships between microdamage and cancellous bone strength and stiffness.

    Science.gov (United States)

    Hernandez, C J; Lambers, F M; Widjaja, J; Chapa, C; Rimnac, C M

    2014-09-01

    Microscopic tissue damage (microdamage) is an aspect of bone quality associated with impaired bone mechanical performance. While it is clear that bone tissue submitted to more severe loading has greater amounts of microdamage (as measured through staining), how microdamage influences future mechanical performance of the bone has not been well studied, yet is necessary for understanding the mechanical consequences of the presence of microdamage. Here we determine how stained microdamage generated by a single compressive overload affects subsequent biomechanical performance of cancellous bone. Human vertebral cancellous bone specimens (n=47) from 23 donors (14 males, 9 females, 64-92years of age) were submitted to a compressive overload, stained for microdamage, then reloaded in compression to determine the relationship between the amount of microdamage caused by the initial load and reductions in mechanical performance during the reload. Damage volume fraction (DV/BV) caused by the initial overload was related to reductions in Young's modulus, yield strength, ultimate strength, and yield strain upon reloading (p<0.05, R(2)=0.18-0.34). The regression models suggest that, on average, relatively small amounts of microdamage are associated with large reductions in reload mechanical properties: a 1.50% DV/BV caused by a compressive overload was associated with an average reduction in Young's modulus of 41.0±3.2% (mean±SE), an average reduction in yield strength of 63.1±4.5% and an average reduction in ultimate strength of 52.7±4.0%. Specimens loaded beyond 1.2% (1.2-4.0% apparent strain) demonstrated a single relationship between reload mechanical properties (Young's modulus, yield strength, and ultimate strength) and bone volume fraction despite a large range in amounts of microdamage. Hence, estimates of future mechanical performance of cancellous bone can be achieved using the bone volume fraction and whether or not a specimen was previously loaded beyond ultimate

  7. Molecular-Level Control of Ciclopirox Olamine Release from Poly(ethylene oxide)-Based Mucoadhesive Buccal Films: Exploration of Structure-Property Relationships with Solid-State NMR.

    Science.gov (United States)

    Urbanova, Martina; Gajdosova, Marketa; Steinhart, Miloš; Vetchy, David; Brus, Jiri

    2016-05-02

    polymorphic form, Form I, which exhibited reduced dissolution kinetics. The bioavailability of CPX olamine formulated as PEO-based MBFs can thus be effectively controlled by inducing the complete dispersion and/or microsegregation and nanocrystallization of CPX olamine in the polymer matrix. Solid-state NMR spectroscopy is an efficient tool for exploring structure-property relationships in these complex pharmaceutical solids.

  8. Quantitative structure activity relationships of some pyridine derivatives as corrosion inhibitors of steel in acidic medium.

    Science.gov (United States)

    El Ashry, El Sayed H; El Nemr, Ahmed; Ragab, Safaa

    2012-03-01

    Quantum chemical calculations using the density functional theory (B3LYP/6-31G DFT) and semi-empirical AM1 methods were performed on ten pyridine derivatives used as corrosion inhibitors for mild steel in acidic medium to determine the relationship between molecular structure and their inhibition efficiencies. Quantum chemical parameters such as total negative charge (TNC) on the molecule, energy of highest occupied molecular orbital (E (HOMO)), energy of lowest unoccupied molecular orbital (E (LUMO)) and dipole moment (μ) as well as linear solvation energy terms, molecular volume (Vi) and dipolar-polarization (π) were correlated to corrosion inhibition efficiency of ten pyridine derivatives. A possible correlation between corrosion inhibition efficiencies and structural properties was searched to reduce the number of compounds to be selected for testing from a library of compounds. It was found that theoretical data support the experimental results. The results were used to predict the corrosion inhibition of 24 related pyridine derivatives.

  9. Mixture designs to assess composition-structure-property relationships in SiO₂-CaO-ZnO-La₂O₃-TiO₂-MgO-SrO-Na₂O glasses: potential materials for embolization.

    Science.gov (United States)

    Kehoe, Sharon; Langman, Maxine; Werner-Zwanziger, Ulli; Abraham, Robert J; Boyd, Daniel

    2013-09-01

    Embolization with micron-sized particulates is widely applied to treat uterine fibroids. The objective of this work was to develop mixture designs to predict materials composition-structure-property relationships for the SiO₂-CaO-ZnO-La₂O₃-TiO₂-MgO-SrO-Na₂O glass system and compare its fundamental materials properties (density and cytocompatibility), against a state-of-the-art embolic agent (contour polyvinyl alcohol) to assess the potential of these materials for embolization therapies. The glass structures were evaluated using ²⁹Si MAS NMR to identify chemical shift and line width; the particulate densities were determined using helium pycnometry and the cell viabilities were assessed via MTT assay. ²⁹Si MAS NMR results indicated peak maxima for each glass in the range of -82.3 ppm to -89.9 ppm; associated with Q² to Q³ units in silicate glasses. All experimental embolic compositions showed enhanced in vitro compatibility in comparison to Contour PVA with the exceptions of ORP9 and ORP11 (containing no TiO₂). In this study, optimal compositions for cell viability were obtained for the following compositional ranges: 0.095-0.188 mole fraction ZnO; 0.068-0.159 mole fraction La₂O₃; 0.545-0.562 mole fraction SiO₂ and 0.042-0.050 mole fraction TiO₂. To ensure ease of producibility in obtaining good melts, a maximum loading of 0.068 mole fraction La₂O₃ is required. This is confirmed by the desirability approach, for which the only experimental composition (ORP5) of the materials evaluated was presented as an optimum composition; combining high cell viability with ease of production (0.188 mole fraction ZnO; 0.068 mole fraction La₂O₃; 0.562 mole fraction SiO₂ and 0.042 mole fraction TiO₂).

  10. Use of Quasi-SMILES and Monte Carlo Optimization to Develop Quantitative Feature Property/Activity Relationships (QFPR/QFAR) for Nanomaterials.

    Science.gov (United States)

    Toropov, Andrey A; Rallo, Robert; Toropova, Alla P

    2015-01-01

    The CORAL software (http://www.insilico.eu/coral) has been used to develop quantitative feature-property/activity relationships (QFPRs/QFARs) for the prediction of endpoints related to different categories of nanomaterials. In contrast to previous models built up by using CORAL from a representation of the molecular structure by using simplified molecular input-line entry system (SMILES), the current QFPR/QFARs are based on an integrated representation of acting conditions (i.e., a combination of physicochemical and/or biochemical factors) of nanomaterials via the so-called quasi-SMILES notation. In contrast to traditional quantitative structure - property / activity relationships (QSPRs/QSARs), the new models are able to provide new insight on the conditions of acting of substances (e.g., chemicals and nanomaterials) independently of their molecular structure. The development and validation of the QFPR/QFAR models was carried out following the OECD principles. The statistical quality of models developed from quasi-SMILES is acceptable, with values for the determination coefficient in the range of 0.70 to 0.85 for various endpoints of environmental and human health relevance. Perspectives of the QFPR/QFAR and their interaction and overlapping with traditional QSPR/QSAR are also discussed.

  11. A Quantitative Exploration of the Relationship between Patient Health and Electronic Personal Health Records

    Science.gov (United States)

    Hines, Denise Williams

    2009-01-01

    The use of electronic personal health records is becoming increasingly more popular as healthcare providers, healthcare and government leaders, and patients are seeking ways to improve healthcare quality and to decrease costs (Abrahamsen, 2007). This quantitative, descriptive correlational study examined the relationship between the degree of…

  12. A Quantitative Study of the Relationship between Leadership Practice and Strategic Intentions to Use Cloud Computing

    Science.gov (United States)

    Castillo, Alan F.

    2014-01-01

    The purpose of this quantitative correlational cross-sectional research study was to examine a theoretical model consisting of leadership practice, attitudes of business process outsourcing, and strategic intentions of leaders to use cloud computing and to examine the relationships between each of the variables respectively. This study…

  13. The Relationship between Technology Use of Administrators and Technology Use of Teachers: A Quantitative Study

    Science.gov (United States)

    Szafranski, Sandra L.

    2009-01-01

    The purpose of this quantitative correlational study was to assess the relationship between the level of technology use of administrators and the level of technology use of their teachers. The target sample was principals and teachers in nine schools in three school districts in south central Wisconsin. Participants were from one elementary…

  14. Design of cinnamaldehyde amino acid Schiff base compounds based on the quantitative structure–activity relationship

    Science.gov (United States)

    Hui Wang; Mingyue Jiang; Shujun Li; Chung-Yun Hse; Chunde Jin; Fangli Sun; Zhuo Li

    2017-01-01

    Cinnamaldehyde amino acid Schiff base (CAAS) is a new class of safe, bioactive compounds which could be developed as potential antifungal agents for fungal infections. To design new cinnamaldehyde amino acid Schiff base compounds with high bioactivity, the quantitative structure–activity relationships (QSARs) for CAAS compounds against Aspergillus niger (A. niger) and...

  15. A Quantitative Study of the Relationship between Leadership Practice and Strategic Intentions to Use Cloud Computing

    Science.gov (United States)

    Castillo, Alan F.

    2014-01-01

    The purpose of this quantitative correlational cross-sectional research study was to examine a theoretical model consisting of leadership practice, attitudes of business process outsourcing, and strategic intentions of leaders to use cloud computing and to examine the relationships between each of the variables respectively. This study…

  16. Structure-Property Relations in Nonferrous Metals

    Science.gov (United States)

    Russell, Alan; Loong Lee, Kok

    2005-05-01

    A long-awaited text that fills the void in non-ferrous metallurgy literature While most undergraduate metallurgy textbooks focus on iron, the most commercially important metallic element, Structure-Property Relations in Nonferrous Metals is a comprehensive textbook covering the remaining eighty-two nonferrous metals. Designed to be readily accessible to materials engineering students at all academic levels, the text describes the relationships between the atomic-, crystal-, and micro-structures of nonferrous metals, and such physical behaviors as strength, ductility, electrical conductivity, and corrosion. In order to capture and retain students' interest, the authors maintain a strong focus on practical application. Each chapter supplements fundamental concepts with engaging examples from actual engineering case studies and industrial projects, directly relating content to real-world application. Part One describes the general concepts of crystal- and micro-structures and the implications of these structures for the mechanical, thermal, and electronic properties of nonferrous metals, intermetallic compounds, and metal matrix composites. Chapters focus on such relevant topics as: Point, line, and planar defects and their effects on a material's properties Dislocations and strengthening mechanisms Fracture and fatigue Strain rate effects and creep Deviations from classic crystallinity Processing methods Composites and intermetallic compounds Part Two builds on Part One by exploring how the concepts presented define the properties of a particular metallic element and its alloys, and how these properties contribute to the engineering uses of each nonferrous metal. An accompanying ftp site contains homework problems, appendices, bibliographies, and tables of data indicating the nations producing metallic elements and the quantities produced. Structure-Property Relations in Nonferrous Metals is a valuable reference for both students in undergraduate metallurgy courses

  17. Gender, Math Confidence, and Grit: Relationships with Quantitative Skills and Performance in an Undergraduate Biology Course

    Science.gov (United States)

    Flanagan, K. M.; Einarson, J.

    2017-01-01

    In a world filled with big data, mathematical models, and statistics, the development of strong quantitative skills is becoming increasingly critical for modern biologists. Teachers in this field must understand how students acquire quantitative skills and explore barriers experienced by students when developing these skills. In this study, we examine the interrelationships among gender, grit, and math confidence for student performance on a pre–post quantitative skills assessment and overall performance in an undergraduate biology course. Here, we show that females significantly underperformed relative to males on a quantitative skills assessment at the start of term. However, females showed significantly higher gains over the semester, such that the gender gap in performance was nearly eliminated by the end of the semester. Math confidence plays an important role in the performance on both the pre and post quantitative skills assessments and overall performance in the course. The effect of grit on student performance, however, is mediated by a student’s math confidence; as math confidence increases, the positive effect of grit decreases. Consequently, the positive impact of a student’s grittiness is observed most strongly for those students with low math confidence. We also found grit to be positively associated with the midterm score and the final grade in the course. Given the relationships established in this study among gender, grit, and math confidence, we provide “instructor actions” from the literature that can be applied in the classroom to promote the development of quantitative skills in light of our findings. PMID:28798209

  18. Structure-Property Relationship for the Pharmacological and Toxicological Activity of Heterocyclic Compounds%多种类杂环化合物的药理和毒理活性系数构效关系

    Institute of Scientific and Technical Information of China (English)

    朱志臣; 王强; 贾青竹; 夏淑倩; 马沛生

    2014-01-01

    Heterocyclic molecules play a crucial role in health care and in pharmaceutical drug design. A large number of drugs used in Western medical practice are heterocyclic molecules. In this study, a set of norm indexes of the extended distance matrix are proposed. From these a stable and accurate structure-property relationship model was developed for the prediction of the aryl hydrocarbon receptor binding affinity (pEC50) of dibenzofurans and the mutagenic potency (lnR) of aromatic and heteroaromatic amines. Our results indicate that the new model, based on these norm indexes, provides very satisfactory results, and that the average absolute differences for pEC50 prediction and lnR prediction were 0.403 and 0.702 with r2 (square correlation coefficient) values of 0.876 and 0.779, respectively. A comparison of these results with other methods demonstrates that our method, based only on the same mathematical model, performed better in terms of both accuracy and stability.%杂环类化合物在卫生保健和药物分子设计领域发挥关键作用,在西药中占有重要地位.本工作针对扩展距离矩阵提出了一组范数指数,基于扩展距离矩阵的范数指数构建了一个新的构效关系模型,并对杂环类化合物二苯并呋喃的芳烃受体亲和性(pEC50)以及芳香和杂环芳香胺的诱导有机体变异力(lnR)进行了计算预测.结果表明,基于扩展距离矩阵范数指数建立的构效关系模型可以很好地预测pEC50和lnR.其中, pEC50预测结果的平均绝对误差(AAD)为0.403,相关性系数r2=0.876, lnR预测结果的AAD为0.702, r2=0.779.与其他预测方法的对比结果表明,本工作不仅能够利用一个完全相同的数学表达模型同时对pEC50和lnR进行预测,而且预测结果在准确性和稳定性上都有显著改善.

  19. Quantitative structure-toxicity relationship study of some natural and synthetic coumarins using retention parameters

    Directory of Open Access Journals (Sweden)

    Rabtti El Hadi M.A.

    2012-01-01

    Full Text Available Four lipophilicity descriptors (RM0, b, C0, PC1 for twelve coumarine derivatives were determined by reversed-phase thin-layer chromatography in order to analyze which descriptor best describes the lipophilicity of coumarines investigated. Moreover, possible chemical toxicity of coumarins, expressed as the probability of a compound to cause organ-specific health effects, was calculated using ACD/Tox Suite program. The quantitative relationships between toxicity and molecular descriptors, including experimentally determined lipophilicity descriptors obtained in current study, were investigated using partial least square regression. The best models were obtained for kidney and liver health effects. Quantitative structure-toxicity relationship models revealed the importance of electric polarization descriptors, size descriptors and lipophilicity descriptors. Obtained models were used for the selection of the structural features of the compounds that are significantly affecting their absorption, distribution, metabolism, excretion, and toxicity. [Acknowledgements. This work has been supported by the Ministry of Education and Science of Serbia, Grant 172017.

  20. Quantitative Retention-Activity Relationship Studies by Liposome Electrokinetic Chromatography to Predict Skin Permeability

    Institute of Scientific and Technical Information of China (English)

    XIAN De-Ling; HUANG Ke-Long; LIU Su-Qin; XIAO Jing-Yi

    2008-01-01

    Liposome electrokinetic chromatography (LEKC) provides a simple and facile approach for drug membrane interactions using liposome as a pseudostationary phase. This study evaluated the potential of LEKC for high-throughput skin permeability profiled as an in vitro technique. A quantitative retention-activity relationship(QRAR) model for the estimation of skin permeability was proposed. For the 16 structurally diverse chemicals, lg k correlated well with permeability values (R2=0.886). The predictive ability of the model was evaluated by cross-validation. The result was compared to traditional quantitative structure-activity relationship, QSAR, models using some molecular descriptors and physicochemical parameters. Interestingly, a single LEKC retention parameter was capable of describing the skin permeability, while three variables in QSAR were needed to achieve a similar correlation (R2=0.704). The QRAR models developed in this paper may be a useful method to screening new chemicals and in the early stage of development and selection of chemicals.

  1. Calculation of Quantitative Structure-Activity Relationship Descriptors of Artemisinin Derivatives

    Directory of Open Access Journals (Sweden)

    Jambalsuren Bayarmaa

    2008-06-01

    Full Text Available Quantitative structure-activity relationships are based on the construction of predictive models using a set of known molecules and associated activity value. This accurate methodology, developed with adequate mathematical and computational tools, leads to a faster, cheaper and more comprehensive design of new products, reducing the experimental synthesis and testing on animals. Preparation of the QSAR models of artemisinin derivatives was carried out by the genetic function algorithm (GFA method for 91 molecules. The results show some relationships to the observed antimalarial activities of the artemisinin derivatives. The most statistically signi fi cant regression equation obtained from the fi nal GFA relates to two molecular descriptors.

  2. Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds

    Directory of Open Access Journals (Sweden)

    Károly Héberger

    2004-12-01

    Full Text Available A quantitative structure – antioxidant activity relationship (QSAR study of 36 flavonoids was performed using the partial least squares projection of latent structures (PLS method. The chemical structures of the flavonoids have been characterized by constitutional descriptors, two-dimensional topological and connectivity indices. Our PLS model gave a proper description and a suitable prediction of the antioxidant activities of a diverse set of flavonoids having clustering tendency.

  3. Studies on a Novel Characteristic Atom-pair Holographic Code Applied to Quantitative Structure-chromatographic Retention Relationship of Organic Compounds

    Institute of Scientific and Technical Information of China (English)

    ZHOU Peng; TIAN Fei-Fei; WANG Jiao-Na; LI Zhi-Liang

    2006-01-01

    6 Atomic fragment types of organic compound have been defined, and the multi- level atom-pair frequency matrix has been constructed according to the occurrence number in pairs of atomic fragments with different bond lengths in the molecule. On the basis of them, a novel molecular coding technique: characteristic atom-pair holographic code (CAHC), is obtained. To some extent, this method exhibits a large number of benefits at the same time. For example, it can calculate 2D molecular topological descriptor easily, operate without difficulty and possess definite physicochemical meaning of 3D molecular structural characterization methods, and may fetch the complicated information of molecule, etc. Therefore, it is appropriate for the study on quantitative structure-property/activity relationship (QSPR/QSAR) of medicines and biological molecules. We attempt in this paper to utilize the method of CAHC to the quantitative prediction of reversed-phase liquid chromatogram (RPLC) retention data of 33 purine derivatives and 24 steroids. The fitting multiple correlation coefficient R2, cross-validated multiple correlation coefficient Q2 and predicted ability Q2pred over test set's samples of obtained partial least-square (PLS) regression model are respectively 0.990, 0.893 and 0.977, 0.897, 0.941.

  4. Quantitative relationship between synonymous codon usage bias and GC composition across unicellular genomes

    Directory of Open Access Journals (Sweden)

    Kleinhofs Andris

    2004-06-01

    Full Text Available Abstract Background Codon usage bias has been widely reported to correlate with GC composition. However, the quantitative relationship between codon usage bias and GC composition across species has not been reported. Results Based on an informatics method (SCUO we developed previously using Shannon informational theory and maximum entropy theory, we investigated the quantitative relationship between codon usage bias and GC composition. The regression based on 70 bacterial and 16 archaeal genomes showed that in bacteria, SCUO = -2.06 * GC3 + 2.05*(GC32 + 0.65, r = 0.91, and that in archaea, SCUO = -1.79 * GC3 + 1.85*(GC32 + 0.56, r = 0.89. We developed an analytical model to quantify synonymous codon usage bias by GC compositions based on SCUO. The parameters within this model were inferred by inspecting the relationship between codon usage bias and GC composition across 70 bacterial and 16 archaeal genomes. We further simplified this relationship using only GC3. This simple model was supported by computational simulation. Conclusions The synonymous codon usage bias could be simply expressed as 1+ (p/2log2(p/2 + ((1-p/2log2((l-p/2, where p = GC3. The software we developed for measuring SCUO (codonO is available at http://digbio.missouri.edu/~wanx/cu/codonO.

  5. Quantitative structure-toxicity relationship (QSTR) studies on the organophosphate insecticides.

    Science.gov (United States)

    Can, Alper

    2014-11-04

    Organophosphate insecticides are the most commonly used pesticides in the world. In this study, quantitative structure-toxicity relationship (QSTR) models were derived for estimating the acute oral toxicity of organophosphate insecticides to male rats. The 20 chemicals of the training set and the seven compounds of the external testing set were described by means of using descriptors. Descriptors for lipophilicity, polarity and molecular geometry, as well as quantum chemical descriptors for energy were calculated. Model development to predict toxicity of organophosphate insecticides in different matrices was carried out using multiple linear regression. The model was validated internally and externally. In the present study, QSTR model was used for the first time to understand the inherent relationships between the organophosphate insecticide molecules and their toxicity behavior. Such studies provide mechanistic insight about structure-toxicity relationship and help in the design of less toxic insecticides. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

  6. Analysis and prediction of nutritional requirements using structural properties of metabolic networks and support vector machines.

    Science.gov (United States)

    Tamura, Takeyuki; Christian, Nils; Takemoto, Kazuhiro; Ebenhöh, Oliver; Akutsu, Tatsuya

    2010-01-01

    Properties of graph representation of genome scale metabolic networks have been extensively studied. However, the relationship between these structural properties and functional properties of the networks are still very unclear. In this paper, we focus on nutritional requirements of organisms as a functional property and study the relationship with structural properties of a graph representation of metabolic networks. In order to examine the relationship, we study to what extent the nutritional requirements can be predicted by using support vector machines from structural properties, which include degree exponent, edge density, clustering coefficient, degree centrality, closeness centrality, betweenness centrality and eigenvector centrality. Furthermore, we study which properties are influential to the nutritional requirements.

  7. Gender, Math Confidence, and Grit: Relationships with Quantitative Skills and Performance in an Undergraduate Biology Course.

    Science.gov (United States)

    Flanagan, K M; Einarson, J

    2017-01-01

    In a world filled with big data, mathematical models, and statistics, the development of strong quantitative skills is becoming increasingly critical for modern biologists. Teachers in this field must understand how students acquire quantitative skills and explore barriers experienced by students when developing these skills. In this study, we examine the interrelationships among gender, grit, and math confidence for student performance on a pre-post quantitative skills assessment and overall performance in an undergraduate biology course. Here, we show that females significantly underperformed relative to males on a quantitative skills assessment at the start of term. However, females showed significantly higher gains over the semester, such that the gender gap in performance was nearly eliminated by the end of the semester. Math confidence plays an important role in the performance on both the pre and post quantitative skills assessments and overall performance in the course. The effect of grit on student performance, however, is mediated by a student's math confidence; as math confidence increases, the positive effect of grit decreases. Consequently, the positive impact of a student's grittiness is observed most strongly for those students with low math confidence. We also found grit to be positively associated with the midterm score and the final grade in the course. Given the relationships established in this study among gender, grit, and math confidence, we provide "instructor actions" from the literature that can be applied in the classroom to promote the development of quantitative skills in light of our findings. © 2017 K. M. Flanagan and J. Einarson. CBE—Life Sciences Education © 2017 The American Society for Cell Biology. This article is distributed by The American Society for Cell Biology under license from the author(s). It is available to the public under an Attribution–Noncommercial–Share Alike 3.0 Unported Creative Commons License (http

  8. Trophic relationships in an estuarine environment: A quantitative fatty acid analysis signature approach

    Science.gov (United States)

    Magnone, Larisa; Bessonart, Martin; Gadea, Juan; Salhi, María

    2015-12-01

    In order to better understand the functioning of aquatic environments, it is necessary to obtain accurate diet estimations in food webs. Their description should incorporate information about energy flow and the relative importance of trophic pathways. Fatty acids have been extensively used in qualitative studies on trophic relationships in food webs. Recently a new method to estimate quantitatively single predator diet has been developed. In this study, a model of aquatic food web through quantitative fatty acid signature analysis was generated to identify the trophic interactions among the species in the Rocha Lagoon. The biological sampling over two consecutive annual periods was comprehensive enough to identify all functional groups in the aquatic food web (except birds and mammals). Heleobia australis seemed to play a central role in this estuarine ecosystem. As both, a grazer and a prey to several other species, probably H. australis is transferring a great amount of energy to upper trophic levels. Most of the species at Rocha Lagoon have a wide range of prey items in their diet reflecting a complex food web, which is characteristic of extremely dynamic environment as estuarine ecosystems. QFASA is a model in tracing and quantitative estimate trophic pathways among species in an estuarine food web. The results obtained in the present work are a valuable contribution in the understanding of trophic relationships in Rocha Lagoon.

  9. Quantitative Relationship Between Multi-Angle Polarized Reflectance and BRDF of Rock

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    The traditional remote sensing mainly detects the ground vertically to obtain the 2D information, but it is hard to get adequate parameters for the quantitative remote sensing to invert land features. The multi-angle observation can get more detailed and reliable 3D structural parameters of targets, so it makes the quantitative remote sensing applicable. During the process of reflecting, scattering and transmitting the electromagnetic wave, minerals and rocks could reveal the polarized features related to the nature of themselves. Therefore, it has become a new approach of quantitative remote sensing to detect multi-angle polarized information of minerals and rocks. In respect that the polarized reflectance always goes with the bidirectional one, we can obtain the 3D spatial distribution of targets by a polarized means together with detecting its bi-directional reflectance. From the perspective of multi-angle polarized remote sensing mechanism, the quantitative relationship between multi-angle polarized reflectance and the BRDF is studied in this paper. And it is testified that the bi-directional reflectance, polarized reflectance of 45° and the mean value of polarized reflectance are equal to that of the corresponding azimuth angle, zenith angle, detection angle and detection channels in 2π space by experiment.

  10. Quantitative analysis of saltwater-freshwater relationships in groundwater systems-A historical perspective

    Science.gov (United States)

    Reilly, T.E.; Goodman, A.S.

    1985-01-01

    Although much progress has been made toward the mathematical description of saltwater-freshwater relationships in groundwater systems since the late 19th century, the advective and dispersive mechanisms involved are still incompletely understood. This article documents the major historical advances in this subject and summarizes the major direction of current studies. From the time of Badon Ghyben and Herzberg, it has been recognized that density is important in mathematically describing saltwater-freshwater systems. Other mechanisms, such as hydrodynamic dispersion, were identified later and are still not fully understood. Quantitative analysis of a saltwater-freshwater system attempts to mathematically describe the physical system and the important mechanisms using reasonable simplifications and assumptions. This paper, in developing the history of quantitative analysis discusses many of these simplifications and assumptions and their effect on describing and understanding the phenomenon. ?? 1985.

  11. Review on modelling aspects in reversed-phase liquid chromatographic quantitative structure-retention relationships

    Energy Technology Data Exchange (ETDEWEB)

    Put, R. [FABI, Department of Analytical Chemistry and Pharmaceutical Technology, Pharmaceutical Institute, Vrije Universiteit Brussel (VUB), Laarbeeklaan 103, B-1090 Brussels (Belgium); Vander Heyden, Y. [FABI, Department of Analytical Chemistry and Pharmaceutical Technology, Pharmaceutical Institute, Vrije Universiteit Brussel (VUB), Laarbeeklaan 103, B-1090 Brussels (Belgium)], E-mail: yvanvdh@vub.ac.be

    2007-10-29

    In the literature an increasing interest in quantitative structure-retention relationships (QSRR) can be observed. After a short introduction on QSRR and other strategies proposed to deal with the starting point selection problem prior to method development in reversed-phase liquid chromatography, a number of interesting papers is reviewed, dealing with QSRR models for reversed-phase liquid chromatography. The main focus in this review paper is put on the different modelling methodologies applied and the molecular descriptors used in the QSRR approaches. Besides two semi-quantitative approaches (i.e. principal component analysis, and decision trees), these methodologies include artificial neural networks, partial least squares, uninformative variable elimination partial least squares, stochastic gradient boosting for tree-based models, random forests, genetic algorithms, multivariate adaptive regression splines, and two-step multivariate adaptive regression splines.

  12. Quantitative genetics model as the unifying model for defining genomic relationship and inbreeding coefficient.

    Science.gov (United States)

    Wang, Chunkao; Da, Yang

    2014-01-01

    The traditional quantitative genetics model was used as the unifying approach to derive six existing and new definitions of genomic additive and dominance relationships. The theoretical differences of these definitions were in the assumptions of equal SNP effects (equivalent to across-SNP standardization), equal SNP variances (equivalent to within-SNP standardization), and expected or sample SNP additive and dominance variances. The six definitions of genomic additive and dominance relationships on average were consistent with the pedigree relationships, but had individual genomic specificity and large variations not observed from pedigree relationships. These large variations may allow finding least related genomes even within the same family for minimizing genomic relatedness among breeding individuals. The six definitions of genomic relationships generally had similar numerical results in genomic best linear unbiased predictions of additive effects (GBLUP) and similar genomic REML (GREML) estimates of additive heritability. Predicted SNP dominance effects and GREML estimates of dominance heritability were similar within definitions assuming equal SNP effects or within definitions assuming equal SNP variance, but had differences between these two groups of definitions. We proposed a new measure of genomic inbreeding coefficient based on parental genomic co-ancestry coefficient and genomic additive correlation as a genomic approach for predicting offspring inbreeding level. This genomic inbreeding coefficient had the highest correlation with pedigree inbreeding coefficient among the four methods evaluated for calculating genomic inbreeding coefficient in a Holstein sample and a swine sample.

  13. The quantitative relationship between metal radii, cationic radii and electronic configurations of elements

    Institute of Scientific and Technical Information of China (English)

    艾德生; 曾荣树; 叶大年

    1999-01-01

    A close relationship has been found between the metal radii, cationic radii and electronic configurations of elements. A unified formula for calculating metal radii is presented, whose paramatem are only related to the electronic configuration. Meanwhile theoretical relation between cationic radii and electronic configuration can be revealed by combining quantitative analysis with qualitative analysis. The calculated results and the charts of standard deviations are coincident with those given by reference books. Our work indicates that the metal radius and cationic radius of an element reflect in essence the element’s configuration.

  14. Curating and Preparing High-Throughput Screening Data for Quantitative Structure-Activity Relationship Modeling.

    Science.gov (United States)

    Kim, Marlene T; Wang, Wenyi; Sedykh, Alexander; Zhu, Hao

    2016-01-01

    Publicly available bioassay data often contains errors. Curating massive bioassay data, especially high-throughput screening (HTS) data, for Quantitative Structure-Activity Relationship (QSAR) modeling requires the assistance of automated data curation tools. Using automated data curation tools are beneficial to users, especially ones without prior computer skills, because many platforms have been developed and optimized based on standardized requirements. As a result, the users do not need to extensively configure the curation tool prior to the application procedure. In this chapter, a freely available automatic tool to curate and prepare HTS data for QSAR modeling purposes will be described.

  15. A computational quantitative structure-activity relationship study of carbamate anticonvulsants using quantum pharmacological methods.

    Science.gov (United States)

    Knight, J L; Weaver, D F

    1998-10-01

    A pattern recognition quantitative structure-activity relationship (QSAR) study has been performed to determine the molecular features of carbamate anticonvulsants which influence biological activity. Although carbamates, such as felbamate, have been used to treat epilepsy, their mechanisms of efficacy and toxicity are not completely understood. Quantum and classical mechanics calculations have been exploited to describe 46 carbamate drugs. Employing a principal component analysis and multiple linear regression calculations, five crucial structural descriptors were identified which directly relate to the bioactivity of the carbamate family. With the resulting mathematical model, the biological activity of carbamate analogues can be predicted with 85-90% accuracy.

  16. Toxicity challenges in environmental chemicals: Prediction of human plasma protein binding through quantitative structure-activity relationship (QSAR) models

    Science.gov (United States)

    The present study explores the merit of utilizing available pharmaceutical data to construct a quantitative structure-activity relationship (QSAR) for prediction of the fraction of a chemical unbound to plasma protein (Fub) in environmentally relevant compounds. Independent model...

  17. Quantitative structure-activity relationships of antimicrobial fatty acids and derivatives against Staphylococcus aureus

    Institute of Scientific and Technical Information of China (English)

    Hui ZHANG; Lu ZHANG; Li-juan PENG; Xiao-wu DONG; Di WU; Vivian Chi-Hua WU; Feng-qin FENG

    2012-01-01

    Fatty acids and derivatives (FADs) are resources for natural antimicrobials.In order to screen for additional potent antimicrobial agents,the antimicrobial activities of FADs against Staphylococcus aureus were examined using a microplate assay.Monoglycerides of fatty acids were the most potent class of fatty acids,among which monotridecanoin possessed the most potent antimicrobial activity.The conventional quantitative structure-activity relationship (QSAR) and comparative molecular field analysis (CoMFA) were performed to establish two statistically reliable models (conventional QSAR:R2=0.942,Q2LOO=0.910; CoMFA:R2=0.979,Q2=0.588,respectively).Improved forecasting can be achieved by the combination of these two models that provide a good insight into the structureactivity relationships of the FADs and that may be useful to design new FADs as antimicrobial agents.

  18. USAGE OF INTERVAL CAUSE-EFFECT RELATIONSHIP COEFFICIENTS IN THE QUANTITATIVE MODEL OF STRATEGIC PERFORMANCE

    Directory of Open Access Journals (Sweden)

    Dmitry M. Yershov

    2012-12-01

    Full Text Available This paper proposes the method to obtain values of the coefficients of cause-effect relationships between strategic objectives in the form of intervals and use them in solving the problem of the optimal allocation of organization’s resources. We suggest taking advantage of the interval analytical hierarchy process for obtaining the ntervals. The quantitative model of strategic performance developed by M. Hell, S. Vidučić and Ž. Garača is employed for finding the optimal resource allocation. The uncertainty originated in the optimization problem as a result of interval character of the cause-effect relationship coefficients is eliminated through the application of maximax and maximin criteria. It is shown that the problem of finding the optimal maximin, maximax, and compromise resource allocation can be represented as a mixed 0-1 linear programming problem. Finally, numerical example and directions for further research are given.

  19. Intermetallics structures, properties, and statistics

    CERN Document Server

    Steurer, Walter

    2016-01-01

    The focus of this book is clearly on the statistics, topology, and geometry of crystal structures and crystal structure types. This allows one to uncover important structural relationships and to illustrate the relative simplicity of most of the general structural building principles. It also allows one to show that a large variety of actual structures can be related to a rather small number of aristotypes. It is important that this book is readable and beneficial in the one way or another for everyone interested in intermetallic phases, from graduate students to experts in solid-state chemistry/physics/materials science. For that purpose it avoids using an enigmatic abstract terminology for the classification of structures. The focus on the statistical analysis of structures and structure types should be seen as an attempt to draw the background of the big picture of intermetallics, and to point to the white spots in it, which could be worthwhile exploring. This book was not planned as a textbook; rather, it...

  20. Quantitative characterization of processing-microstructure-properties relationships in pressure die-cast magnesium alloys

    Science.gov (United States)

    Lee, Soon Gi

    The central goal of this research is to quantitatively characterize the relationships between processing, microstructure, and mechanical properties of important high-pressure die-cast (HPDC) Mg-alloys. For this purpose, a new digital image processing technique for automatic detection and segmentation of gas and shrinkage pores in the cast microstructure is developed and it is applied to quantitatively characterize the effects of HPDC process parameters on the size distribution and spatial arrangement of porosity. To get better insights into detailed geometry and distribution of porosity and other microstructural features, an efficient and unbiased montage based serial sectioning technique is applied for reconstruction of three-dimensional microstructures. The quantitative microstructural data have been correlated to the HPDC process parameters and the mechanical properties. The analysis has led to hypothesis of formation of new type of shrinkage porosity called, "gas induced shrinkage porosity" that has been substantiated via simple heat transfer simulations. The presence of inverse surface macrosegregation has been also shown for the first time in the HPDC Mg-alloys. An image analysis based technique has been proposed for simulations of realistic virtual microstructures that have realistic complex pore morphologies. These virtual microstructures can be implemented in the object oriented finite elements framework to model the variability in the fracture sensitive mechanical properties of the HPDC alloys.

  1. Quantitative structure-activity relationships for the Toxicity of Substituted Benzenes to Cyprinus carpio

    Institute of Scientific and Technical Information of China (English)

    GUANG-HUA LU; CHAO WANG; XING YUAN; PEI-ZHEN LAN

    2005-01-01

    Objective To measure the 96h-LC50 values of 32 substituted benzenes to the carp and to study the relationship between quantitative structure-activity and structural parameters of chemicals. Methods The acute toxicity values of 32 substituted benzenes to the carp were determined in a semistatic test. The energy of the lowest unoccupied molecular orbital, and the highest occupied molecular orbital, the dipole moment and the molecular weight of substituted benzenes were calculated by the quantum chemical method MOPAC6.0. Results The range of the toxicity of studied compounds was broad, and the most toxic compound was pentachlorophenol, while the least toxic compound was 4-methylaniline. By the stepwise regression analyses, a series of Quantitative structure-activity relationships (QSAR) equations were derived from all compounds and subclasses. The equation log1/LC50=0.759logP +2.222 (R2 (adj)=0.818) was found to fit well and the average predicted percentage error was 6.16%. Conclusion The toxicity of anilines and phenols to the carp could be modeled well by logP alone, whereas the toxicity of the halogenated benzenes and nitrobenznes not containing hydroxyl or amino group can be controlled by hydrophobic and electronic factors.

  2. Relationship between sample loading amount and peptide identification and its effects on quantitative proteomics.

    Science.gov (United States)

    Liu, Kehui; Zhang, Jiyang; Wang, Jinglan; Zhao, Liyan; Peng, Xu; Jia, Wei; Ying, Wantao; Zhu, Yunping; Xie, Hongwei; He, Fuchu; Qian, Xiaohong

    2009-02-15

    The relationship between sample loading amount and peptide identification is crucial for the optimization of proteomics experiments, but few studies have addressed this matter. Herein, we present a systematic study using a replicate run strategy to probe the inherent influence of both peptide physicochemical properties and matrix effects on the relationship between peptide identification and sample loading amounts, as well as its applications in protein quantification. Ten replicate runs for a series of laddered loading amounts (ranging between 0.01 approximately 10 microg) of total digested proteins from Saccharomyces cerevisiae were performed with nanoscale liquid chromatography coupled with linear ion trap/Fourier transform ion cyclotron resonance (nanoLC-LTQ-FT) to obtain a nearly saturated peptide identification. This permitted us to differentiate the linear correlativity of peptide identification by the commonly used peptide quantitative index, the area of constructed ion chromatograms (XIC) (SA, from MS and tandem MS data) in the given experiments. The absolute loading amount of a given complex sample affected the final qualitative identification result; thus, optimization of the sample loading amount before every proteomics study was essential. Peptide physicochemical properties had little effect on the linear correlativity between SA-based peptide quantification and loading amount. The matrix effects, rather than the static physicochemical properties of individual peptides, affect peptide measurability. We also quantified the target protein by selecting peptides with good parallel linear correlativity based upon SA as signature peptides and revised the data by multiplying by the reciprocal of the slope coefficient. We found that this optimized the linear protein abundance relativity at every amount range and thus extended the linear dynamic range of label-free quantification. This empirical rule for linear peptide selection (ERLPS) can be adopted to

  3. Awareness of osteoporosis and its relationship with calcaneus quantitative ultrasound in a large Chinese community population

    Directory of Open Access Journals (Sweden)

    Xu J

    2013-06-01

    Full Text Available Jingjing Xu,1,* Min Sun,1,* Zhixiao Wang,1,* Qi Fu,1 Mengdei Cao,1 Zhenxin Zhu,1 Chuchen Meng,1 Yan Yan,1 Jia Mao,1 Hua Tao,1 Xiaoping Huang,1 Zheng Lin,2 Tao Yang,1 Wei He1 1Department of Endocrinology, 2Department of Nursing, The First Affiliated Hospital of Nanjing Medical University, Nanjing, People's Republic of China *These authors contributed equally to this work Background: The People’s Republic of China has the largest population affected by osteoporosis in the world. However, no population-based survey of osteoporosis awareness in People’s Republic of China has been reported. This study investigated the level of basic awareness of osteoporosis in a large community in People’s Republic of China. The relationship between level of awareness and quantitative ultrasound (US measurements at the calcaneus was also assessed. Methods: A questionnaire was completed by 9983 men and women aged 40 years or older in Nanjing, People’s Republic of China, between June and December 2011. During this time, the study participants underwent quantitative US measurement. Data from 9049 of the subjects were included in the final analysis. Results: The proportion of subjects who were aware of osteoporosis was very low. Only 30.7% had heard of osteoporosis, and only 18.5% had heard of osteoporotic fracture. In total, 52.9% of the subjects drank milk, 16.0% took calcium, 7.1% took vitamin D, and 47.2% were performing regular physical activity. Logistic regression showed that more highly educated older women had significantly better awareness of osteoporosis (P < 0.05. Subjects with a history of a previous osteoporotic fracture also had better awareness (P < 0.05 than subjects without such a history, except for those who drank milk. Similar to previous reports, female sex, old age, a low education level, and a personal history of osteoporotic fracture were significantly associated with a low quantitative US measurement (P < 0.001. Further, drinking milk

  4. Quantitatively integrating molecular structure and bioactivity profile evidence into drug-target relationship analysis

    Directory of Open Access Journals (Sweden)

    Xu Tianlei

    2012-05-01

    Full Text Available Abstract Background Public resources of chemical compound are in a rapid growth both in quantity and the types of data-representation. To comprehensively understand the relationship between the intrinsic features of chemical compounds and protein targets is an essential task to evaluate potential protein-binding function for virtual drug screening. In previous studies, correlations were proposed between bioactivity profiles and target networks, especially when chemical structures were similar. With the lack of effective quantitative methods to uncover such correlation, it is demanding and necessary for us to integrate the information from multiple data sources to produce an comprehensive assessment of the similarity between small molecules, as well as quantitatively uncover the relationship between compounds and their targets by such integrated schema. Results In this study a multi-view based clustering algorithm was introduced to quantitatively integrate compound similarity from both bioactivity profiles and structural fingerprints. Firstly, a hierarchy clustering was performed with the fused similarity on 37 compounds curated from PubChem. Compared to clustering in a single view, the overall common target number within fused classes has been improved by using the integrated similarity, which indicated that the present multi-view based clustering is more efficient by successfully identifying clusters with its members sharing more number of common targets. Analysis in certain classes reveals that mutual complement of the two views for compound description helps to discover missing similar compound when only single view was applied. Then, a large-scale drug virtual screen was performed on 1267 compounds curated from Connectivity Map (CMap dataset based on the fused similarity, which obtained a better ranking result compared to that of single-view. These comprehensive tests indicated that by combining different data representations; an improved

  5. Quantitative structure-activity relationship and molecular docking studies of a series of quinazolinonyl analogues as inhibitors of gamma amino butyric acid aminotransferase

    Directory of Open Access Journals (Sweden)

    Usman Abdulfatai

    2017-01-01

    Full Text Available Quantitative structure-activity relationship and molecular docking studies were carried out on a series of quinazolinonyl analogues as anticonvulsant inhibitors. Density Functional Theory (DFT quantum chemical calculation method was used to find the optimized geometry of the anticonvulsants inhibitors. Four types of molecular descriptors were used to derive a quantitative relation between anticonvulsant activity and structural properties. The relevant molecular descriptors were selected by Genetic Function Algorithm (GFA. The best model was validated and found to be statistically significant with squared correlation coefficient (R2 of 0.934, adjusted squared correlation coefficient (R2adj value of 0.912, Leave one out (LOO cross validation coefficient (Q2 value of 0.8695 and the external validation (R2pred of 0.72. Docking analysis revealed that the best compound with the docking scores of −9.5 kcal/mol formed hydrophobic interaction and H-bonding with amino acid residues of gamma aminobutyric acid aminotransferase (GABAAT. This research has shown that the binding affinity generated was found to be better than the commercially sold anti-epilepsy drug, vigabatrin. Also, it was found to be better than the one reported by other researcher. Our QSAR model and molecular docking results corroborate with each other and propose the directions for the design of new inhibitors with better activity against GABAAT. The present study will help in rational drug design and synthesis of new selective GABAAT inhibitors with predetermined affinity and activity and provides valuable information for the understanding of interactions between GABAAT and the anticonvulsants inhibitors.

  6. Quantitative structure-activity relationship study on the biodegradation of acid dyestuffs

    Institute of Scientific and Technical Information of China (English)

    LI Yin; XI Dan-li

    2007-01-01

    Quantitative structure-biodegradability relationships (QSBRs) were established to develop predictive models and mechanistic explanations for acid dyestuffs as well as biological activities. With a total of four descriptors, molecular weight (MW), energies of the highest occupied molecular orbital (EHOMO), the lowest unoccupied molecular orbital (ELUMO), and the excited state (EES), calculated using quantum chemical semi-empirical methodology, a series of models were analyzed between the dye biodegradability and each descriptor. Results showed that EHOMO and MW were the dominant parameters controlling the biodegradability of acid dyes. A statistically robust QSBR model was developed for all studied dyes, with the combined application of EHOMO and MW. The calculated biodegradations fitted well with the experimental data monitored in a facultative-aerobic process, indicative of the reliable prediction and mechanistic character of the developed model.

  7. Quantitative structure-activity relationships of selective antagonists of glucagon receptor using QuaSAR descriptors.

    Science.gov (United States)

    Manoj Kumar, Palanivelu; Karthikeyan, Chandrabose; Hari Narayana Moorthy, Narayana Subbiah; Trivedi, Piyush

    2006-11-01

    In the present paper, quantitative structure activity relationship (QSAR) approach was applied to understand the affinity and selectivity of a novel series of triaryl imidazole derivatives towards glucagon receptor. Statistically significant and highly predictive QSARs were derived for glucagon receptor inhibition by triaryl imidazoles using QuaSAR descriptors of molecular operating environment (MOE) employing computer-assisted multiple regression procedure. The generated QSAR models revealed that factors related to hydrophobicity, molecular shape and geometry predominantly influences glucagon receptor binding affinity of the triaryl imidazoles indicating the relevance of shape specific steric interactions between the molecule and the receptor. Further, QSAR models formulated for selective inhibition of glucagon receptor over p38 mitogen activated protein (MAP) kinase of the compounds in the series highlights that the same structural features, which influence the glucagon receptor affinity, also contribute to their selective inhibition.

  8. New Quantitative Structure-Activity Relationship Models Improve Predictability of Ames Mutagenicity for Aromatic Azo Compounds.

    Science.gov (United States)

    Manganelli, Serena; Benfenati, Emilio; Manganaro, Alberto; Kulkarni, Sunil; Barton-Maclaren, Tara S; Honma, Masamitsu

    2016-10-01

    Existing Quantitative Structure-Activity Relationship (QSAR) models have limited predictive capabilities for aromatic azo compounds. In this study, 2 new models were built to predict Ames mutagenicity of this class of compounds. The first one made use of descriptors based on simplified molecular input-line entry system (SMILES), calculated with the CORAL software. The second model was based on the k-nearest neighbors algorithm. The statistical quality of the predictions from single models was satisfactory. The performance further improved when the predictions from these models were combined. The prediction results from other QSAR models for mutagenicity were also evaluated. Most of the existing models were found to be good at finding toxic compounds but resulted in many false positive predictions. The 2 new models specific for this class of compounds avoid this problem thanks to a larger set of related compounds as training set and improved algorithms.

  9. Quantitative Structure Activity Relationship of Cinnamaldehyde Compounds against Wood-Decaying Fungi

    Directory of Open Access Journals (Sweden)

    Dongmei Yang

    2016-11-01

    Full Text Available Cinnamaldehyde, of the genius Cinnamomum, is a major constituent of the bark of the cinnamon tree and possesses broad-spectrum antimicrobial activity. In this study, we used best multiple linear regression (BMLR to develop quantitative structure activity relationship (QSAR models for cinnamaldehyde derivatives against wood-decaying fungi Trametes versicolor and Gloeophyllun trabeum. Based on the two optimal QSAR models, we then designed and synthesized two novel cinnamaldehyde compounds. The QSAR models exhibited good correlation coefficients: R2Tv = 0.910 for Trametes versicolor and R2Gt = 0.926 for Gloeophyllun trabeum. Small errors between the experimental and calculated values of two designed compounds indicated that these two QSAR models have strong predictability and stability.

  10. Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives

    Directory of Open Access Journals (Sweden)

    Sorana D. Bolboaca

    2009-01-01

    Full Text Available Quantitative structure-activity relationship (qSAR models are used to understand how the structure and activity of chemical compounds relate. In the present study, 37 carboquinone derivatives were evaluated and two different qSAR models were developed using members of the Molecular Descriptors Family (MDF and the Molecular Descriptors Family on Vertices (MDFV. The usual parameters of regression models and the following estimators were defined and calculated in order to analyze the validity and to compare the models: Akaike?s information criteria (three parameters, Schwarz (or Bayesian information criterion, Amemiya prediction criterion, Hannan-Quinn criterion, Kubinyi function, Steiger's Z test, and Akaike's weights. The MDF and MDFV models proved to have the same estimation ability of the goodness-of-fit according to Steiger's Z test. The MDFV model proved to be the best model for the considered carboquinone derivatives according to the defined information and prediction criteria, Kubinyi function, and Akaike's weights.

  11. A descriptor of amino acids: SVRG and its application to peptide quantitative structure-activity relationship.

    Science.gov (United States)

    Tong, J; Che, T; Li, Y; Wang, P; Xu, X; Chen, Y

    2011-01-01

    In this work, a descriptor, SVRG (principal component scores vector of radial distribution function descriptors and geometrical descriptors), was derived from principal component analysis (PCA) of a matrix of two structural variables of coded amino acids, including radial distribution function index (RDF) and geometrical index. SVRG scales were then applied in three panels of peptide quantitative structure-activity relationships (QSARs) which were modelled by partial least squares regression (PLS). The obtained models with the correlation coefficient (R²(cum)), cross-validation correlation coefficient (Q²(LOO)) were 0.910 and 0.863 for 48 bitter-tasting dipeptides; 0.968 and 0.931 for 21 oxytocin analogues; and 0.992 and 0.954 for 20 thromboplastin inhibitors. Satisfactory results showed that SVRG contained much chemical information relating to bioactivities. The approach may be a useful structural expression methodology for studies on peptide QSAR.

  12. Partial least squares modeling and genetic algorithm optimization in quantitative structure-activity relationships.

    Science.gov (United States)

    Hasegawa, K; Funatsu, K

    2000-01-01

    Quantitative structure-activity relationship (QSAR) studies based on chemometric techniques are reviewed. Partial least squares (PLS) is introduced as a novel robust method to replace classical methods such as multiple linear regression (MLR). Advantages of PLS compared to MLR are illustrated with typical applications. Genetic algorithm (GA) is a novel optimization technique which can be used as a search engine in variable selection. A novel hybrid approach comprising GA and PLS for variable selection developed in our group (GAPLS) is described. The more advanced method for comparative molecular field analysis (CoMFA) modeling called GA-based region selection (GARGS) is described as well. Applications of GAPLS and GARGS to QSAR and 3D-QSAR problems are shown with some representative examples. GA can be hybridized with nonlinear modeling methods such as artificial neural networks (ANN) for providing useful tools in chemometric and QSAR.

  13. In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study.

    Science.gov (United States)

    Gooch, Aminah; Sizochenko, Natalia; Rasulev, Bakhtiyor; Gorb, Leonid; Leszczynski, Jerzy

    2017-02-07

    The toxicity data of 90 nitroaromatic compounds related to their 50% lethal dose concentration for rats (LD50) were analyzed to develop quantitative structure-activity relationship (QSAR) models. Quantum-chemically calculated descriptors together with molecular descriptors generated by DRAGON, PaDEL, and HiT-QSAR software were utilized to build QSAR models. Quality and validity of the models were determined by internal and external validation techniques. The results show that the toxicity of nitroaromatic compounds depends on various factors, such as the number of nitro-groups, the topological state, and the presence of certain structural fragments. The developed models based on the largest (to date) dataset of nitroaromatics in vivo toxicity showed a good predictive ability. The results provide important input that could be applied in a preliminary assessment of nitroaromatic compounds' toxicity to mammals. Environ Toxicol Chem 2017;9999:1-7. © 2017 SETAC.

  14. The Relationship between Gray Matter Quantitative MRI and Disability in Secondary Progressive Multiple Sclerosis

    Science.gov (United States)

    Gracien, René-Maxime; Jurcoane, Alina; Wagner, Marlies; Reitz, Sarah C.; Mayer, Christoph; Volz, Steffen; Hof, Stephanie-Michelle; Fleischer, Vinzenz; Droby, Amgad; Steinmetz, Helmuth; Zipp, Frauke; Hattingen, Elke; Deichmann, Ralf; Klein, Johannes C.

    2016-01-01

    Purpose In secondary progressive Multiple Sclerosis (SPMS), global neurodegeneration as a driver of disability gains importance in comparison to focal inflammatory processes. However, clinical MRI does not visualize changes of tissue composition outside MS lesions. This quantitative MRI (qMRI) study investigated cortical and deep gray matter (GM) proton density (PD) values and T1 relaxation times to explore their potential to assess neuronal damage and its relationship to clinical disability in SPMS. Materials and Methods 11 SPMS patients underwent quantitative T1 and PD mapping. Parameter values across the cerebral cortex and deep GM structures were compared with 11 healthy controls, and correlation with disability was investigated for regions exhibiting significant group differences. Results PD was increased in the whole GM, cerebral cortex, thalamus, putamen and pallidum. PD correlated with disability in the whole GM, cerebral cortex, putamen and pallidum. T1 relaxation time was prolonged and correlated with disability in the whole GM and cerebral cortex. Conclusion Our study suggests that the qMRI parameters GM PD (which likely indicates replacement of neural tissue with water) and cortical T1 (which reflects cortical damage including and beyond increased water content) are promising qMRI candidates for the assessment of disease status, and are related to disability in SPMS. PMID:27513853

  15. Cadmium phytotoxicity: Quantitative sensitivity relationships between classical endpoints and antioxidative enzyme biomarkers

    Energy Technology Data Exchange (ETDEWEB)

    Rosa Correa, Albertina Xavier da [Centro de Ciencias Tecnologicas da Terra e do Mar, Universidade do Vale do Itajai, Rua Uruguai, 458, 88302-202 Itajai SC (Brazil); Roerig, Leonardo Rubi [Centro de Ciencias Tecnologicas da Terra e do Mar, Universidade do Vale do Itajai, Rua Uruguai, 458, 88302-202 Itajai SC (Brazil); Verdinelli, Miguel A. [Centro de Ciencias Tecnologicas da Terra e do Mar, Universidade do Vale do Itajai, Rua Uruguai, 458, 88302-202 Itajai SC (Brazil); Cotelle, Sylvie [Centre des Sciences de l' Environnement, Universite de Metz, 57000 Metz (France); Ferard, Jean-Francois [Centre des Sciences de l' Environnement, Universite de Metz, 57000 Metz (France); Radetski, Claudemir Marcos [Centro de Ciencias Tecnologicas da Terra e do Mar, Universidade do Vale do Itajai, Rua Uruguai, 458, 88302-202 Itajai SC (Brazil)]. E-mail: radetski@univali.br

    2006-03-15

    In this work, cadmium phytotoxicity and quantitative sensitivity relationships between different hierarchical endpoints in plants cultivated in a contaminated soil were studied. Thus, germination rate, biomass growth and antioxidative enzyme activity (i.e. superoxide dismutase, peroxidase, catalase and glutathione reductase) in three terrestrial plants (Avena sativa L., Brassica campestris L. cv. Chinensis, Lactuca sativa L. cv. hanson) were analyzed. Plant growth tests were carried out according to an International Standard Organization method and the results were analyzed by ANOVA followed by Williams' test. The concentration of Cd{sup 2+} that had the smallest observed significant negative effect (LOEC) on plant biomass was 6.25, 12.5 and 50 mg Cd/kg dry soil for lettuce, oat and Chinese cabbage, respectively. Activity of all enzymes studied increased significantly compared to enzyme activity in plant controls. For lettuce, LOEC values (mg Cd/kg dry soil) for enzymic activity ranged from 0.05 (glutathione reductase) to 0.39 (catalase). For oat, LOEC values (mg Cd/kg dry soil) ranged from 0.19 (for superoxide dismutase and glutathione reductase) to 0.39 (for catalase and peroxidase). For Chinese cabbage, LOEC values (mg Cd/kg dry soil) ranged from 0.19 (peroxidase, catalase and glutathione reductase) to 0.39 (superoxide dismutase). Classical (i.e. germination and biomass) and biochemical (i.e. enzyme activity) endpoints were compared to establish a sensitivity ranking, which was: enzyme activity > biomass > germination rate. For cadmium-soil contamination, the determination of quantitative sensitivity relationships (QSR) between classical and antioxidative enzyme biomarkers showed that the most sensitive plant species have, generally, the lowest QSR values.

  16. Nano Random Forests to mine protein complexes and their relationships in quantitative proteomics data.

    Science.gov (United States)

    Montaño-Gutierrez, Luis F; Ohta, Shinya; Kustatscher, Georg; Earnshaw, William C; Rappsilber, Juri

    2017-03-01

    Ever-increasing numbers of quantitative proteomics data sets constitute an underexploited resource for investigating protein function. Multiprotein complexes often follow consistent trends in these experiments, which could provide insights about their biology. Yet, as more experiments are considered, a complex's signature may become conditional and less identifiable. Previously we successfully distinguished the general proteomic signature of genuine chromosomal proteins from hitchhikers using the Random Forests (RF) machine learning algorithm. Here we test whether small protein complexes can define distinguishable signatures of their own, despite the assumption that machine learning needs large training sets. We show, with simulated and real proteomics data, that RF can detect small protein complexes and relationships between them. We identify several complexes in quantitative proteomics results of wild-type and knockout mitotic chromosomes. Other proteins covary strongly with these complexes, suggesting novel functional links for later study. Integrating the RF analysis for several complexes reveals known interdependences among kinetochore subunits and a novel dependence between the inner kinetochore and condensin. Ribosomal proteins, although identified, remained independent of kinetochore subcomplexes. Together these results show that this complex-oriented RF (NanoRF) approach can integrate proteomics data to uncover subtle protein relationships. Our NanoRF pipeline is available online. © 2017 Montaño-Gutierrez et al. This article is distributed by The American Society for Cell Biology under license from the author(s). Two months after publication it is available to the public under an Attribution–Noncommercial–Share Alike 3.0 Unported Creative Commons License (http://creativecommons.org/licenses/by-nc-sa/3.0).

  17. Quantitative structure-activity relationships of selected phenols with non-monotonic dose-response curves

    Institute of Scientific and Technical Information of China (English)

    GAO ChangAn; ZHANG AiQian; LIN Yuan; YIN DaQiang; WANG LianSheng

    2009-01-01

    Particular non-monotonic dose-response curves of many endocrine disrupting chemicals (EDCs) suggest the existence of diverse toxicity mechanisms at different dose levels. As a result, the biologi-cal activities of EDCs cannot be simply exhibited by unique EC/LD<,50. values, and the quantitative structure-activity relationship (QSAR) analysis for non-monotonic dose-response relationship be-comes an unknown field in the environmental science. In this paper, nine phenols with inverted U-shaped dose-response curves in lymphocyte proliferation test of Carassius auratus were selected. The binding interactions between the phenols and several typical EDCs-related receptors were then explored in a molecular simulation study. The estrogen receptor (ER), androgen receptor (AR), thyroid hormone receptor (TR), bacterial O2 sensing FixL protein (FixL), aryl hydrocarbon receptor (AhR), and the peroxisome proliferator-activated receptor (PPAR) were the target receptors in the study. Linear regression QSAR models for the low and high exposure levels of the compounds were developed separately. The results indicated that the lymphocyte proliferation in the low-dose range might involve ER-mediated process, while the proliferation inhibition in the high dose range was dominated by the acute toxicity of phenols due to receptor occupancy and cell damage.

  18. Quantitative assessment of the relationship between RASSF1A gene promoter methylation and bladder cancer (PRISMA).

    Science.gov (United States)

    Zhan, Leyun; Zhang, Bingyi; Tan, Yaojun; Yang, Chengliang; Huang, Chenhong; Wu, Qiongya; Zhang, Yulin; Chen, Xiaobo; Zhou, Mi; Shu, Aihua

    2017-02-01

    Methylation of the Ras-association domain family 1 isoform A (RASSF1A) gene promoter region is thought to participate in the initiation and development of many different cancers. However, in bladder cancer the role of RASSF1A methylation was unclear. To evaluate the relationship between RASSF1A methylation and bladder cancer, a quantitative assessment of an independent meta-analysis was performed. In addition, a DNA methylation microarray database from the cancer genome atlas (TCGA) project was used to validate the results of the meta-analysis. We searched published articles from computerized databases, and DNA methylation data were extracted from TCGA project. All data were analyzed by R software. The results of the meta-analysis indicated that the frequency of RASSF1A gene methylation in bladder cancer patients is significantly higher than in healthy controls. The hazard ratio (HR) was 2.24 (95% CI = [1.45; 3.48], P = 0.0003) for overall survival (OS), and the RASSF1A gene promoter methylation status was strongly associated with the TNM stage and differentiation grade of the tumor. The similar results were also found by the data from TCGA project. There was a significant relationship between the methylation of the RASSF1A gene promoter and bladder cancer. Therefore, RASSF1A gene promoter methylation will be a potential biomarker for the clinical diagnosis of bladder cancer.

  19. Quantitative assessment of the relationship between RASSF1A gene promoter methylation and bladder cancer (PRISMA)

    Science.gov (United States)

    Zhan, Leyun; Zhang, Bingyi; Tan, Yaojun; Yang, Chengliang; Huang, Chenhong; Wu, Qiongya; Zhang, Yulin; Chen, Xiaobo; Zhou, Mi; Shu, Aihua

    2017-01-01

    Abstract Background: Methylation of the Ras-association domain family 1 isoform A (RASSF1A) gene promoter region is thought to participate in the initiation and development of many different cancers. However, in bladder cancer the role of RASSF1A methylation was unclear. To evaluate the relationship between RASSF1A methylation and bladder cancer, a quantitative assessment of an independent meta-analysis was performed. In addition, a DNA methylation microarray database from the cancer genome atlas (TCGA) project was used to validate the results of the meta-analysis. Methods: We searched published articles from computerized databases, and DNA methylation data were extracted from TCGA project. All data were analyzed by R software. Results: The results of the meta-analysis indicated that the frequency of RASSF1A gene methylation in bladder cancer patients is significantly higher than in healthy controls. The hazard ratio (HR) was 2.24 (95% CI = [1.45; 3.48], P = 0.0003) for overall survival (OS), and the RASSF1A gene promoter methylation status was strongly associated with the TNM stage and differentiation grade of the tumor. The similar results were also found by the data from TCGA project. Conclusion: There was a significant relationship between the methylation of the RASSF1A gene promoter and bladder cancer. Therefore, RASSF1A gene promoter methylation will be a potential biomarker for the clinical diagnosis of bladder cancer. PMID:28207521

  20. Quantitative Study on the Relationship between Arable Land and Its Influencing Factors in Southern Loess Plateau

    Institute of Scientific and Technical Information of China (English)

    Bin; GUO; Lin; PEI

    2015-01-01

    With the Southern Loess Plateau as the object of study,we select the nonbiological factors( physical factors),biological factors and human factors that affect the landscape of arable land to build indicator system. Using GIS,we perform the visualization expression and hierarchical storage of influencing factors to build 1 km × 1 km integrated vector and raster database of arable land landscape pattern and its influencing factors. Using spatial regression analysis,we determine the quantitative relationship between arable land landscape and its influencing factors. The results show that the arable land in the Southern Loess Plateau is mainly distributed in the regions with high temperature,great average annual precipitation,high altitude,high soil N content,small slope,GDP per unit area of land,low ≥10℃ accumulated temperature,and short distance away from the rivers and roads. The study provides a scientific basis for clarifying the relationship between arable land landscape and its influencing factors.

  1. Surface Electrostatic Potentials of Polychlorinated Dibenzofurans and Their Applications in Quantitative Structure-toxicity Relationships

    Institute of Scientific and Technical Information of China (English)

    ZOU Jian-Wei; HU Gui-Xiang; JIANG Yong-Jun; ZENG Min; ZHUANG Shu-Lin; YU Qing-Sen

    2005-01-01

    Polychlorinated dibenzofurans (PCDFs) represent an important kind of serious pollutant. They are highly toxic and persistent in environment. In this paper, geometrical optimizations and subsequent calculations of electrostatic potentials (ESPs) on molecular surface have been performed for all 135 PCDF congeners at the HF/6-31G* level. The effects of substitution value and variation of substitution position upon the surface ESPs have been discussed. A series of statistic-based structural descriptors derived from the surface ESPs have been calculated. For some PCDF congeners, linear relationships between aryl hydrocarbon receptor (AhR) biding affinity and aryl hydrocarbon hydroxylase (AHH) induction potency as well as theoretical descriptors have been established by multiple linear regression method. It appears that the quantities derived from the surface ESPs,(V)s,min,(V)s,(V)+s,σ2+and Nvmin, together with the molecular surface area and the energy gap between HOMO and LUMO can be well used to express the quantitative structure-toxicity relationships of PCDFs.

  2. The Relationship Between Online Social Networking and Depression: A Systematic Review of Quantitative Studies.

    Science.gov (United States)

    Baker, David A; Algorta, Guillermo Perez

    2016-11-01

    Online social networking sites (SNSs) such as Facebook, Twitter, and MySpace are used by billions of people every day to communicate and interact with others. There has been increasing interest in the potential impact of online social networking on wellbeing, with a broadening body of new research into factors associated with both positive and negative mental health outcomes such as depression. This systematic review of empirical studies (n = 30) adds to existing research in this field by examining current quantitative studies focused on the relationship between online social networking and symptoms of depression. The academic databases PsycINFO, Web of Science, CINAHL, MEDLINE, and EMBASE were searched systematically using terms related to online social networking and depression. Reporting quality was critically appraised and the findings discussed with reference to their wider implications. The findings suggest that the relationship between online social networking and symptoms of depression may be complex and associated with multiple psychological, social, behavioral, and individual factors. Furthermore, the impact of online social networking on wellbeing may be both positive and negative, highlighting the need for future research to determine the impact of candidate mediators and moderators underlying these heterogeneous outcomes across evolving networks.

  3. Quantitative structure-biodegradability relationships for biokinetic parameter of polycyclic aromatic hydrocarbons.

    Science.gov (United States)

    Xu, Peng; Ma, Wencheng; Han, Hongjun; Jia, Shengyong; Hou, Baolin

    2015-04-01

    Prediction of the biodegradability of organic pollutants is an ecologically desirable and economically feasible tool for estimating the environmental fate of chemicals. In this paper, stepwise multiple linear regression analysis method was applied to establish quantitative structure biodegradability relationship (QSBR) between the chemical structure and a novel biodegradation activity index (qmax) of 20 polycyclic aromatic hydrocarbons (PAHs). The frequency B3LYP/6-311+G(2df,p) calculations showed no imaginary values, implying that all the structures are minima on the potential energy surface. After eliminating the parameters which had low related coefficient with qmax, the major descriptors influencing the biodegradation activity were screened to be Freq, D, MR, EHOMO and ToIE. The evaluation of the developed QSBR mode, using a leave-one-out cross-validation procedure, showed that the relationships are significant and the model had good robustness and predictive ability. The results would be helpful for understanding the mechanisms governing biodegradation at the molecular level.

  4. Quantitative causal-comparative relationship between interactive whiteboard instruction and student science proficiency

    Science.gov (United States)

    Danelczyk, Ewa Krystyna

    The purpose of this quantitative causal-comparative study was to investigate the relationship between the instructional effects of the interactive whiteboard and students' proficiency levels in eighth-grade science as evidenced by the state FCAT scores. A total of 46 eighth-grade science teachers in a South Florida public school district completed a survey via the Internet. Data were analyzed using descriptive statistics, t tests, Pearson's product moment correlation, and Spearman's rank order correlation. Results revealed a significant difference in mean between eighth-grade students' proficiency percentages reported by participating teachers and the statewide results for the years 2008-2012 (p .05). The significant results were not found between use of the interactive whiteboard for science instruction and students' science proficiency levels as evidenced by FCAT (p > .05), and teachers' professional experience and students' proficiency levels (p > .05). The recommendation from the current study is to continue research pertaining to instructional effectiveness of the interactive whiteboard in relationship to standardized tests because existing findings on similar topics are contradictory. There is a need for more empirical evidence on the long-term impact of the interactive whiteboard on students' achievement in science.

  5. Quantitative analysis of anatomical relationship between cavernous segment internal carotid artery and pituitary macroadenoma

    Science.gov (United States)

    Lin, Bon-Jour; Chung, Tzu-Tsao; Lin, Meng-Chi; Lin, Chin; Hueng, Dueng-Yuan; Chen, Yuan-Hao; Hsia, Chung-Ching; Ju, Da-Tong; Ma, Hsin-I; Liu, Ming-Ying; Tang, Chi-Tun

    2016-01-01

    Abstract Cavernous segment internal carotid artery (CSICA) injury during endoscopic transsphenoidal surgery for pituitary tumor is rare but fatal. The aim of this study is to investigate anatomical relationship between pituitary macroadenoma and corresponding CSICA using quantitative means with a sense to improve safety of surgery. In this retrospective study, a total of 98 patients with nonfunctioning pituitary macroadenomas undergoing endoscopic transsphenoidal surgeries were enrolled from 2005 to 2014. Intercarotid distances between bilateral CSICAs were measured in the 4 coronal levels, namely optic strut, convexity of carotid prominence, median sella turcica, and dorsum sellae. Parasellar extension was graded and recorded by Knosp–Steiner classification. Our findings indicated a linear relationship between size of pituitary macroadenoma and intercarotid distance over CSICA. The correlation was absent in pituitary macroadenoma with Knosp–Steiner grade 4 parasellar extension. Bigger pituitary macroadenoma makes more lateral deviation of CSICA. While facing larger tumor, sufficient bony graft is indicated for increasing surgical field, working area and operative safety. PMID:27741111

  6. Development and assessment of quantitative structureactivity relationship models for bioconcentration factors of organic pollutants

    Institute of Scientific and Technical Information of China (English)

    QIN Hong; CHEN JingWen; WANG Ying; WANG Bin; LI XueHua; LI Fei; WANG YaNan

    2009-01-01

    Bioconcentration factors (BCFs) are of great importance for ecological risk assessment of organic chemicals. In this study, a quantitative structure-activity relationship (QSAR) model for fish BCFs of 8 groups of compounds was developed employing partial least squares (PLS) regression, based on lin-ear solvation energy relationship (LSER) theory and theoretical molecular structural descriptors. The guidelines for development and validation of QSAR models proposed by the Organization for Economic Co-operation and Development (OECD) were followed. The model results show that the main factors governing IogBCF are Connolly molecular area (CMA), average molecular polarizability (α) and mo-lecular weight (Mw). Thus molecular size plays a critical role in affecting the bioconcentration of organic pollutants in fish. For the established model, the multiple correlation coefficient square (R2Y)2=0.868, the root mean square error (RMSE)=0.553 log units, and the leave-many-out cross-validated Q2CUM=0.860, indicating its good goodness-of-fit and robustness. The model predictivity was evaluated by external validation, with the external explained variance (Q2EXT)=0.755 and RMSE=0.647 log units. Moreover, the applicability domain of the developed model was assessed and visualized by the Williams plot. The developed QSAR model can be used to predict fish logBCF for organic chemicals within the application domain.

  7. Cellulose nanomaterials review: structure, properties and nanocomposites

    Science.gov (United States)

    Robert J. Moon; Ashlie Martini; John Nairn; John Simonsen; Jeff Youngblood

    2011-01-01

    This critical review provides a processing-structure-property perspective on recent advances in cellulose nanoparticles and composites produced from them. It summarizes cellulose nanoparticles in terms of particle morphology, crystal structure, and properties. Also described are the self-assembly and rheological properties of cellulose nanoparticle suspensions. The...

  8. Genetic programming based quantitative structure-retention relationships for the prediction of Kovats retention indices.

    Science.gov (United States)

    Goel, Purva; Bapat, Sanket; Vyas, Renu; Tambe, Amruta; Tambe, Sanjeev S

    2015-11-13

    The development of quantitative structure-retention relationships (QSRR) aims at constructing an appropriate linear/nonlinear model for the prediction of the retention behavior (such as Kovats retention index) of a solute on a chromatographic column. Commonly, multi-linear regression and artificial neural networks are used in the QSRR development in the gas chromatography (GC). In this study, an artificial intelligence based data-driven modeling formalism, namely genetic programming (GP), has been introduced for the development of quantitative structure based models predicting Kovats retention indices (KRI). The novelty of the GP formalism is that given an example dataset, it searches and optimizes both the form (structure) and the parameters of an appropriate linear/nonlinear data-fitting model. Thus, it is not necessary to pre-specify the form of the data-fitting model in the GP-based modeling. These models are also less complex, simple to understand, and easy to deploy. The effectiveness of GP in constructing QSRRs has been demonstrated by developing models predicting KRIs of light hydrocarbons (case study-I) and adamantane derivatives (case study-II). In each case study, two-, three- and four-descriptor models have been developed using the KRI data available in the literature. The results of these studies clearly indicate that the GP-based models possess an excellent KRI prediction accuracy and generalization capability. Specifically, the best performing four-descriptor models in both the case studies have yielded high (>0.9) values of the coefficient of determination (R(2)) and low values of root mean squared error (RMSE) and mean absolute percent error (MAPE) for training, test and validation set data. The characteristic feature of this study is that it introduces a practical and an effective GP-based method for developing QSRRs in gas chromatography that can be gainfully utilized for developing other types of data-driven models in chromatography science.

  9. A quantitative structure–activity relationship (QSAR) study of peptide drugs based on a new descriptor of amino acids

    OpenAIRE

    Tong Jian-Bo; Chang Jia; Liu Shu-Ling; Bai Min

    2015-01-01

    Quantitative structure-activity relationships (QSAR) approach is used for finding the relationship between molecular structures and the activity of peptide drugs. In this work, stepwise multiple regression, was employed to select optimal subset of descriptors that have significant contribution to the drug activity of 21 oxytocin analogues, 48 bitter tasting threshold, and 58 angiotensin-converting enzyme inhibitors. A new set of descriptor, SVWGM, was used ...

  10. Quantitative Structure–Property Relationships for Aryldiazonia

    Directory of Open Access Journals (Sweden)

    Oxana I. Zhelezko

    2002-07-01

    Full Text Available Abstract: By the fact of finding 43 relationships, we have shown that the reduction potentials, dimerization potentials and potentials in half-equivalent point on titration of aryldiazonium cations XC6H4N+≡N (chemical reduction with K4[Fe(CN6] and TiCl3 in water, (C2H53N, (í-C4H94N+−OH, CH3OK and C10H8•−Na+ in acetone; polarographic reduction in nitromethane, sulfolane, and N,N-dimethylformamide are related linearly to the quantum chemically evaluated electron affinities (A and to the stabilization energies of radicals formed on diazonium cations reduction. Sixty six linear correlations of frequencies (ν characterizing a collection of bonds stretching vibrations of the C-N+≡N fragment in the XC6H4N+≡NY− salts with different anions in vaseline oil, N,N-dimethylformamide, acetone, ethylacetate, methanol, water, with the bonds orders of N≡N and C-N, with the charges on carbon atoms in para positions of the C6H5X molecules aromatic rings, with the mesomeric dipole moments (μm of X substituents have been found. Twelve quantitative relationships combining the μm and ν quantities with the A values have been established. The interrelations obtained have an explicitly expressed physical meaning, are featured by rather high correlation coefficients and have a predictive power in respect to redox properties, electron affinities, vibrational frequencies of aryldiazonia, as well as to mesomeric dipole moments of atomic groups in organic molecules.

  11. Finite Element Estimation of Meteorite Structural Properties

    Science.gov (United States)

    Hart, Kenneth Arthur

    2015-01-01

    The goal of the project titled Asteroid Threat Assessment at NASA Ames Research Center is to develop risk assessment tools. The expertise in atmospheric entry in the Entry Systems and Technology Division is being used to describe the complex physics of meteor breakup in the atmosphere. The breakup of a meteor is dependent on its structural properties, including homogeneity of the material. The present work describes an 11-week effort in which a literature survey was carried for structural properties of meteoritic material. In addition, the effect of scale on homogeneity isotropy was studied using a Monte Carlo approach in Nastran. The properties were then in a static structural response simulation of an irregularly-shape meteor (138-scale version of Asteroid Itokawa). Finally, an early plan was developed for doctoral research work at Georgia Tech. in the structural failure fragmentation of meteors.

  12. Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography

    Energy Technology Data Exchange (ETDEWEB)

    Aschi, Massimiliano [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy); D' Archivio, Angelo Antonio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy)]. E-mail: darchivi@univaq.it; Maggi, Maria Anna [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy); Mazzeo, Pietro [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy); Ruggieri, Fabrizio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy)

    2007-01-23

    In this paper, a quantitative structure-retention relationships (QSRR) method is employed to predict the retention behaviour of pesticides in reversed-phase high-performance liquid chromatography (HPLC). A six-parameter nonlinear model is developed by means of a feed-forward artificial neural network (ANN) with back-propagation learning rule. Accurate description of the retention factors of 26 compounds including commonly used insecticides, herbicides and fungicides and some metabolites is successfully achieved. In addition to the acetonitrile content, included to describe composition of the water-acetonitrile mobile phase, the octanol-water partition coefficient (from literature) and four quantum chemical descriptors are considered to account for the effect of solute structure on the retention. These are: the total dipole moment, the mean polarizability, the anisotropy of polarizability and a descriptor of hydrogen bonding ability based on the atomic charges on hydrogen bond donor and acceptor chemical functionalities. The proposed nonlinear QSRR model exhibits a high degree of correlation between observed and computed retention factors and a good predictive performance in wide range of mobile phase composition (40-65%, v/v acetonitrile) that supports its application for the prediction of the chromatographic behaviour of unknown pesticides. A multilinear regression model based on the same six descriptors shows a significantly worse predictive capability.

  13. 3D-quantitative structure-activity relationship study of organophosphate compounds

    Institute of Scientific and Technical Information of China (English)

    ZHAO Jinsong; WANG Bin; DAI Zhaoxia; WANG Xiaodong; KONG Lingren; WANG Liansheng

    2004-01-01

    The biological effects of most organophosphate compounds (OP) are arising by inhibition of the enzyme acetylcholinesterase (AChE). The 3D-quantitative structure-activity relationship (3D-QSAR) on the acute toxicity to housefly (Musca nobulo L.) of 35 dialkyl phenyl phosphate compounds are studied by using comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) methods, and the reaction mechanism between the OP and the AChE are discussed. In contrast to classical QSAR methods, CoMFA and CoMSIA, especially the combination of both approaches, can give more comprehensive and accurate perspectives on the mechanism of the reaction between OP and AChE. The results show that the length of alkyl, and the electronegative of substituent on phenyl of OP have significant effects on the AChE activity, whereas, the hydrophobicity of OP has little influence. The steric and electronic properties of OP have a dominant influence on the reaction between OP and AChE.

  14. A tentative quantitative structure-toxicity relationship study of benzodiazepine drugs.

    Science.gov (United States)

    Funar-Timofei, Simona; Ionescu, Daniela; Suzuki, Takahiro

    2010-02-01

    Benzodiazepines belong to a large family of drugs, being used as hypnotics, anxiolytics, tranquillizers, anticonvulsants, in pre-medication and intravenous sedation. Several quantitative structure-toxicity (lethal oral dose for mouse) relationship (QSTR) models for 54 benzodiazepine derivatives have been developed. The molecular structure of these compounds was energetically optimized by molecular mechanics calculations. To the lowest energy conformations thus obtained, quantum chemical calculations (RM1 approach) were applied to finally optimize the structures. Several structural descriptors, volumes, molecular surface area, hydrophobicities and quantum chemical descriptors were calculated from the minimized structures. Multiple linear regression (MLR) combined with genetic algorithm for variable selection, artificial neural networks (ANNs), support vector machines (SVMs) and partial least squares (PLS) have been employed. Few satisfactory MLR models with predictive power were obtained. Nonlinear modelling methods of ANNs and SVMs gave somewhat better models than those obtained by MLR using same set of descriptors. Additional information on the factors which influence the benzodiazepine toxicity was given by PLS. The obtained models can be used for a rough evaluation of benzodiazepine toxicity.

  15. QUANTITATIVE ELECTRONIC STRUCTURE - ACTIVITY RELATIONSHIPS ANALYSIS ANTIMUTAGENIC BENZALACETONE DERIVATIVES BY PRINCIPAL COMPONENT REGRESSION APPROACH

    Directory of Open Access Journals (Sweden)

    Yuliana Yuliana

    2010-06-01

    Full Text Available Quantitative Electronic Structure Activity Relationship (QSAR analysis of a series of benzalacetones has been investigated based on semi empirical PM3 calculation data using Principal Components Regression (PCR. Investigation has been done based on antimutagen activity from benzalacetone compounds (presented by log 1/IC50 and was studied as linear correlation with latent variables (Tx resulted from transformation of atomic net charges using Principal Component Analysis (PCA. QSAR equation was determinated based on distribution of selected components and then was analysed with PCR. The result was described by the following QSAR equation : log 1/IC50 = 6.555 + (2.177.T1 + (2.284.T2 + (1.933.T3 The equation was significant on the 95% level with statistical parameters : n = 28 r = 0.766  SE  = 0.245  Fcalculation/Ftable = 3.780 and gave the PRESS result 0.002. It means that there were only a relatively few deviations between the experimental and theoretical data of antimutagenic activity.          New types of benzalacetone derivative compounds were designed  and their theoretical activity were predicted based on the best QSAR equation. It was found that compounds number 29, 30, 31, 32, 33, 35, 36, 37, 38, 40, 41, 42, 44, 47, 48, 49 and 50  have  a relatively high antimutagenic activity.   Keywords: QSAR; antimutagenic activity; benzalaceton; atomic net charge

  16. New Descriptors of Amino Acids and Its Applications to Peptide Quantitative Structure-activity Relationship

    Institute of Scientific and Technical Information of China (English)

    SHU Mao; HUO Dan-Qun; MEI Hua; LIANG Gui-Zhao; ZHANG Mei; LI Zhi-Liang

    2008-01-01

    A new set of descriptors, HSEHPCSV (component score vector of hydrophobic, steric, and electronic properties together with hydrogen bonding contributions), were derived from principal component analyses of 95 physicochemical variables of 20 natural amino acids separately according to different kinds of properties described, namely, hydrophobic, steric, and electronic properties as well as hydrogen bonding contributions. HSEHPCSV scales were then employed to express structures of angiotensin-converting enzyme inhibitors, bitter tasting thresholds and bactericidal 18 peptide, and to construct QSAR models based on partial least square (PLS). The results obtained are as follows: the multiple correlation coefficient (R2cum) of 0.846, 0.917 and 0.993, leave-one-out cross validated Q2cum of 0.835, 0.865 and 0.899, and root-mean-square error for estimated error (RMSEE) of 0.396, 0.187and 0.22, respectively. Satisfactory results showed that, as new amino acid scales, data of HSEHPCSV may be a useful structural expression methodology for the studies on peptide QSAR (quantitative structure-activity relationship) due to many advantages such as plentiful structural information, definite physical and chemical meaning and easy interpretation.

  17. Quantitative structure-activity relationships for nasal pungency thresholds of volatile organic compounds.

    Science.gov (United States)

    Hau, K M; Connell, D W; Richardson, B J

    1999-01-01

    A model was developed for describing the triggering of nasal pungency in humans, based on the partition of volatile organic compounds (VOCs) between the air phase and the biophase. Two partition parameters are used in the model: the water-air partition coefficient and the octanol-water partition coefficient. The model was validated using data from the literature, principally on alcohols, acetates and ketones. The model suggests that all test compounds, regardless of their chemical functional groups, bind to a common receptor site within the hydrophobic interior of the bilayer membrane of the trigeminal nerve endings. There is probably only a slight, non-specific interaction between the VOC molecule and the receptor molecule, whereas this type of non-specific interaction for the detection of odor is much stronger. In practical terms, the suggestion that all VOCs share a common irritation receptor site implies that nasal-pungency thresholds of individual VOCs may be additive. Quantitative structure-activity relationships (QSARs) for nasal-pungency thresholds were also developed from the model, which can be used to predict nasal-pungency thresholds of common VOCs. Although the present model does not offer additional precision over that of M.H. Abraham et al., 1996, Fundam. Appl. Toxicol. 31, 71-76, it requires fewer descriptors and offers a physiological basis to the QSAR. Another advantage of the present model is that it also provides a basis for comparison between the olfactory process and nasal pungency.

  18. Predicting Flash Point of Organosilicon Compounds Using Quantitative Structure Activity Relationship Approach

    Directory of Open Access Journals (Sweden)

    Chen-Peng Chen

    2014-01-01

    Full Text Available The flash point (FP of a compound is the primary property used in the assessment of fire hazards for flammable liquids and is amongst the crucial information that people handling flammable liquids must possess as far as industrial safety is concerned. In this work, the FPs of 236 organosilicon compounds were collected and used to construct a quantitative structure activity relationship (QSAR model for predicting their FPs. The CODESSA PRO software was adopted to calculate the required molecular descriptors, and 350 molecular descriptors were developed for each compound. A modified stepwise regression algorithm was applied to choose descriptors that were highly correlated with the FP of organosilicon compounds. The proposed model was a linear regression model consisting of six descriptors. This 6-descriptor model gave an R2 value of 0.9174, QLOO2 value of 0.9106, and Q2 value of 0.8989. The average fitting error and the average predictive error were found to be of 10.34 K and 11.22 K, respectively, and the average fitting error in percentage and the average predictive error in percentage were found to be of 3.30 and 3.60%, respectively. Compared with the known reproducibility of FP measurement using standard test method, these predicted results were of a satisfactory precision.

  19. Prediction of Toxicity of Phenols and Anilines to Algae by Quantitative Structure-activity Relationship

    Institute of Scientific and Technical Information of China (English)

    GUANG-HUA LU; CHAO WANG; XIAO-LING GUO

    2008-01-01

    Objective To measure the toxicity of phenol, aniline, and their derivatives to algae and to assess, model and predict the toxicity using quantitative structure-activity relationship (QSAR) method. Methods Oxygen production was used as the response endpoint for assessing the toxic effects of chemicals on algal photosynthesis. The energy of the lowest unoccupied molecular orbital (ELUMO) and the energy of the highest occupied molecular orbital (E) Were obtained from the ChemOffice 2004 program using the quantum chemical method MOPAC, and the frontier orbital energy gap (ΔE) was obtained. Results The compounds exhibited a reasonably wide range of algal toxicity. The most toxic compound was α-naphthol, whereas the least toxic one was aniline. A two-descriptor model was derived from the algal toxicity and structural parameters:logl/EC50=0.268logKow-1.006ΔE+11.769 (n=20,r2=0.946). This model was stable and satisfactory for predicting toxicity. Conclusion Phenol aniline, and their derivatives axe polar narcotics. Their toxicity is greater than estimated by hydrophobicity only, and addition of the frontier orbital energy gap ΔE can significantly improve the prediction of logKow-dependont models.

  20. A Quantitative Approach for Analyzing the Relationship between Urban Heat Islands and Land Cover

    Directory of Open Access Journals (Sweden)

    Vanessa da Silva Brum Bastos

    2012-11-01

    Full Text Available With more than 80% of Brazilians living in cities, urbanization has had an important impact on climatic variations. São José dos Campos is located in a region experiencing rapid urbanization, which has produced a remarkable Urban Heat Island (UHI effect. This effect influences the climate, environment and socio-economic development on a regional scale. In this study, the brightness temperatures and land cover types from Landsat TM images of São José dos Campos from 1986, 2001 and 2010 were analyzed for the spatial distribution of changes in temperature and land cover. A quantitative approach was used to explore the relationships among temperature, land cover areas and several indices, including the Normalized Difference Vegetation Index (NDVI, Normalized Difference Water Index (NDWI and Normalized Difference Built-up Index (NDBI. The results showed that urban and bare areas correlated positively with high temperatures. Conversely, areas covered in vegetation and water correlated positively with low temperatures. The indices showed that correlations between the NDVI and NDWI and temperature were low (<0.5; however, a moderate correlation was found between the NDBI and temperature.

  1. Antitumor activity of 3,4-ethylenedioxythiophene derivatives and quantitative structure-activity relationship analysis

    Science.gov (United States)

    Jukić, Marijana; Rastija, Vesna; Opačak-Bernardi, Teuta; Stolić, Ivana; Krstulović, Luka; Bajić, Miroslav; Glavaš-Obrovac, Ljubica

    2017-04-01

    The aim of this study was to evaluate nine newly synthesized amidine derivatives of 3,4- ethylenedioxythiophene (3,4-EDOT) for their cytotoxic activity against a panel of human cancer cell lines and to perform a quantitative structure-activity relationship (QSAR) analysis for the antitumor activity of a total of 27 3,4-ethylenedioxythiophene derivatives. Induction of apoptosis was investigated on the selected compounds, along with delivery options for the optimization of activity. The best obtained QSAR models include the following group of descriptors: BCUT, WHIM, 2D autocorrelations, 3D-MoRSE, GETAWAY descriptors, 2D frequency fingerprint and information indices. Obtained QSAR models should be relieved in elucidation of important physicochemical and structural requirements for this biological activity. Highly potent molecules have a symmetrical arrangement of substituents along the x axis, high frequency of distance between N and O atoms at topological distance 9, as well as between C and N atoms at topological distance 10, and more C atoms located at topological distances 6 and 3. Based on the conclusion given in the QSAR analysis, a new compound with possible great activity was proposed.

  2. Quantitative structure-activity relationship and prediction of mixture toxicity of alkanols

    Institute of Scientific and Technical Information of China (English)

    WANG Bin; YU Gang; ZHANG Zulin; HU Hongying; WANG Liansheng

    2006-01-01

    Alkanols, which are narcotic compounds,were studied. The acute toxicities (15min-EG50) of 15alkanols, which have a large span of hydrophobicity,to Photobacterium phosphoreum were measured.Quantitative structure-activity relationship (QSAR)analysis of single toxicity of alkanols was conducted by using octanol-water partition coefficient (logKow).The polynomial expression was used instead of linear equation to develop QSAR model, and a QSAR model with a good predictive potential was achieved.Furthermore, the mixture toxicity of alkanols was studied. In order to predict joint toxicity of mixtures that contain very hydrophobic alkanols, the adjustment of octanol-water partition coefficient was performed, considering the influence of volume effect.And equivalent octanol-water partition coefficient was introduced. The QSAR model of mixture toxicity was developed by using equivalent mixture octanol-water partition coefficient. The result showed that even a linear model could predict mixture toxicity well by using equivalent mixture octanol-water partition coefficient.

  3. Holographic quantitative structure-activity relationship for prediction of the toxicity of polybrominated diphenyl ether congeners

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Polybrominated diphenyl ether congeners (PBDEs) might activate the AhR (aromatic hydrocarbon receptor) signal transduction,and thus might have an adverse effect on the health of humans and wildlife. Because of the limited experimental data,it is important and necessary to develop structure-based models for prediction of the toxicity of the compounds. In this study,a new molecular structure representation,molecular hologram,was employed to investigate the quantitative relationship between toxicity and molecular structures for 18 PBDEs. The model with the significant correlation and robustness (r2 = 0.991,q2LOO = 0.917) was developed. To verify the robustness and prediction capacity of the derived model,14 PBDEs were randomly selected from the database as the training set,while the rest were used as the test set. The results generated under the same modeling conditions as the optimal model are as follows:r2 = 0.988,q2LOO = 0.598,r2pred = 0.955,and RMSE (root-mean-square of errors) = 0.155,suggesting the excellent ability of the derived model to predict the toxicity of PBDEs. Furthermore,the structural features and molecular mechanism related to the toxicity of PBDEs were explored using HQSAR color coding.

  4. Advances in quantitative structure-activity relationship models of anti-Alzheimer's agents.

    Science.gov (United States)

    Ambure, Pravin; Roy, Kunal

    2014-06-01

    Alzheimer's disease (AD) is one of the lethal diseases, mainly affecting older people. The unclear root cause and involvement of various enzymes in the pathological conditions confirm the complexity of the disease. Quantitative structure-activity relationship (QSAR) techniques are of great significance in the design of drugs against AD. In the present review, the authors provide a basic background about AD and QSAR techniques. Furthermore, they review the various QSAR studies reported against various targets of AD. The information provided for each QSAR study includes chemical scaffold and target enzyme under study, applied QSAR technique and outcomes of the respective study. In silico techniques like QSAR hold great potential in designing leads against a complex disease like AD. In combination with other in silico techniques, QSAR can provide more useful and rational insight to facilitate the discovery of novel compounds. Only few QSAR studies on imaging agents have been reported; hence, more QSAR studies are recommended to explore the biomarker or imaging agents for improving diagnosis. Again, for proper symptomatic treatment, multi-target drugs acting on more than one target are required. Hence, more multi-target QSAR studies are recommended in future to achieve this goal.

  5. Quantitative structure-activity relationships for green algae growth inhibition by polymer particles.

    Science.gov (United States)

    Nolte, Tom M; Peijnenburg, Willie J G M; Hendriks, A Jan; van de Meent, Dik

    2017-03-19

    After use and disposal of chemical products, many types of polymer particles end up in the aquatic environment with potential toxic effects to primary producers like green algae. In this study, we have developed Quantitative Structure-Activity Relationships (QSARs) for a set of highly structural diverse polymers which are capable to estimate green algae growth inhibition (EC50). The model (N = 43, R(2) = 0.73, RMSE = 0.28) is a regression-based decision tree using one structural descriptor for each of three polymer classes separated based on charge. The QSAR is applicable to linear homo polymers as well as copolymers and does not require information on the size of the polymer particle or underlying core material. Highly branched polymers, non-nitrogen cationic polymers and polymeric surfactants are not included in the model and thus cannot be evaluated. The model works best for cationic and non-ionic polymers for which cellular adsorption, disruption of the cell wall and photosynthesis inhibition were the mechanisms of action. For anionic polymers, specific properties of the polymer and test characteristics need to be known for detailed assessment. The data and QSAR results for anionic polymers, when combined with molecular dynamics simulations indicated that nutrient depletion is likely the dominant mode of toxicity. Nutrient depletion in turn, is determined by the non-linear interplay between polymer charge density and backbone flexibility.

  6. Development of quantitative structure-metabolism (QSMR) relationships for substituted anilines based on computational chemistry.

    Science.gov (United States)

    Athersuch, Toby J; Wilson, Ian D; Keun, Hector C; Lindon, John C

    2013-09-01

    A novel stepwise classification approach for predicting the metabolic fate of substituted anilines, based on calculated physicochemical parameters of the parent anilines, was developed. Based on multivariate pattern recognition methods (PLS-DA or soft independent modelling of class analogy [SIMCA]), these models allowed prediction of N-acetylation and subsequent N-oxanilic acid formation. These classification methods provided an improved classification success when compared with existing quantitative structure-metabolism relationship models for substituted anilines. Modelling the physicochemical properties of the N-acetylated compounds was considered as an addition to the stepwise model. Inclusion of parameters describing the N-acetyl moiety had little effect on the predictive ability of a stepwise parent to N-acetyl to N-oxanilic acid PLS-DA model, and had a negative impact on that of SIMCA models. This was attributed to the relatively small contribution to the total parameter variance caused by differences arising as a result of N-acetylation compared to the contribution made by the substituent effects. Calculation of physicochemical properties incorporating the effect of solvation using ab initio methods improved the classification model in terms of both the visual separation in multivariate projections and prediction accuracy.

  7. Blood-brain barrier permeability mechanisms in view of quantitative structure-activity relationships (QSAR).

    Science.gov (United States)

    Bujak, Renata; Struck-Lewicka, Wiktoria; Kaliszan, Michał; Kaliszan, Roman; Markuszewski, Michał J

    2015-04-10

    The goal of the present paper was to develop a quantitative structure-activity relationship (QSAR) method using a simple statistical approach, such as multiple linear regression (MLR) for predicting the blood-brain barrier (BBB) permeability of chemical compounds. The "best" MLR models, comprised logP and either molecular mass (M) or isolated atomic energy (E(isol)), tested on a structurally diverse set of 66 compounds, is characterized the by correlation coefficients (R) around 0.8. The obtained models were validated using leave-one-out (LOO) cross-validation technique and the correlation coefficient of leave-one-out- R(LOO)(2) (Q(2)) was at least 0.6. Analysis of a case from legal medicine demonstrated informative value of our QSAR model. To best authors' knowledge the present study is a first application of the developed QSAR models of BBB permeability to case from the legal medicine. Our data indicate that molecular energy-related descriptors, in combination with the well-known descriptors of lipophilicity may have a supportive value in predicting blood-brain distribution, which is of utmost importance in drug development and toxicological studies.

  8. The uridine diphosphate glucuronosyltransferases: quantitative structure-activity relationships for hydroxyl polychlorinated biphenyl substrates

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Degao [Dalian University of Technology, Department of Environmental Science and Technology, Dalian (China)

    2005-10-01

    Quantitative structure-activity relationships (QSARs), which relate the glucuronidation of hydroxyl polychlorinated biphenyls (OH-PCBs) - catalyzed by the uridine diphosphate glucuronosyltransferases (UGTs) - to their physicochemical properties and molecular structural parameters, can be used to predict the rate constants and interpret the mechanism of glucuronidation. In this study, QSARs have been developed that use 23 semi-empirical calculated quantum chemical descriptors to predict the logarithms of the constants 1/K{sub m} and V{sub max}, related to enzyme kinetics. A partial least squares regression method was used to select the optimal set of descriptors to minimize the multicollinearity between the descriptors, as well as to maximize the cross-validated coefficient (Q{sup 2} {sub cum}) values. The key descriptors affecting log(1/K{sub m}) were E{sub lumo}- E{sub homo} (the energy gap between the lowest unoccupied molecular orbital and the highest occupied molecular orbital) and q{sub C}{sup -} (the largest negative net atomic charge on a carbon atom), while the key descriptors affecting log V{sub max} were the polarizability {alpha}, the Connolly solvent-excluded volume (CSEV), and logP (the logarithm of the partition coefficient for octanol/water). From the results obtained it can be concluded that hydrophobic and electronic aspects of OH-PCBs are important in the glucuronidation of OH-PCBs. (orig.)

  9. Synthesis, photodynamic activity, and quantitative structure-activity relationship modelling of a series of BODIPYs.

    Science.gov (United States)

    Caruso, Enrico; Gariboldi, Marzia; Sangion, Alessandro; Gramatica, Paola; Banfi, Stefano

    2017-02-01

    Here we report the synthesis of eleven new BODIPYs (14-24) characterized by the presence of an aromatic ring on the 8 (meso) position and of iodine atoms on the pyrrolic 2,6 positions. These molecules, together with twelve BODIPYs already reported by us (1-12), represent a large panel of BODIPYs showing different atoms or groups as substituent of the aromatic moiety. Two physico-chemical features ((1)O2 generation rate and lipophilicity), which can play a fundamental role in the outcome as photosensitizers, have been studied. The in vitro photo-induced cell-killing efficacy of 23 PSs was studied on the SKOV3 cell line treating the cells for 24h in the dark then irradiating for 2h with a green LED device (fluence 25.2J/cm(2)). The cell-killing efficacy was assessed with the MTT test and compared with that one of meso un-substituted compound (13). In order to understand the possible effect of the substituents, a predictive quantitative structure-activity relationship (QSAR) regression model, based on theoretical holistic molecular descriptors, was developed. The results clearly indicate that the presence of an aromatic ring is fundamental for an excellent photodynamic response, whereas the electronic effects and the position of the substituents on the aromatic ring do not influence the photodynamic efficacy. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Antiproliferative Pt(IV) complexes: synthesis, biological activity, and quantitative structure-activity relationship modeling.

    Science.gov (United States)

    Gramatica, Paola; Papa, Ester; Luini, Mara; Monti, Elena; Gariboldi, Marzia B; Ravera, Mauro; Gabano, Elisabetta; Gaviglio, Luca; Osella, Domenico

    2010-09-01

    Several Pt(IV) complexes of the general formula [Pt(L)2(L')2(L'')2] [axial ligands L are Cl-, RCOO-, or OH-; equatorial ligands L' are two am(m)ine or one diamine; and equatorial ligands L'' are Cl- or glycolato] were rationally designed and synthesized in the attempt to develop a predictive quantitative structure-activity relationship (QSAR) model. Numerous theoretical molecular descriptors were used alongside physicochemical data (i.e., reduction peak potential, Ep, and partition coefficient, log Po/w) to obtain a validated QSAR between in vitro cytotoxicity (half maximal inhibitory concentrations, IC50, on A2780 ovarian and HCT116 colon carcinoma cell lines) and some features of Pt(IV) complexes. In the resulting best models, a lipophilic descriptor (log Po/w or the number of secondary sp3 carbon atoms) plus an electronic descriptor (Ep, the number of oxygen atoms, or the topological polar surface area expressed as the N,O polar contribution) is necessary for modeling, supporting the general finding that the biological behavior of Pt(IV) complexes can be rationalized on the basis of their cellular uptake, the Pt(IV)-->Pt(II) reduction, and the structure of the corresponding Pt(II) metabolites. Novel compounds were synthesized on the basis of their predicted cytotoxicity in the preliminary QSAR model, and were experimentally tested. A final QSAR model, based solely on theoretical molecular descriptors to ensure its general applicability, is proposed.

  11. Utilization of quantitative structure-activity relationships (QSARs) in risk assessment: Alkylphenols

    Energy Technology Data Exchange (ETDEWEB)

    Beck, B.D.; Toole, A.P.; Callahan, B.G.; Siddhanti, S.K. (Gradient Corporation, Cambridge, MA (United States))

    1991-12-01

    Alkylphenols are a class of environmentally pervasive compounds, found both in natural (e.g., crude oils) and in anthropogenic (e.g., wood tar, coal gasification waste) materials. Despite the frequent environmental occurrence of these chemicals, there is a limited toxicity database on alkylphenols. The authors have therefore developed a 'toxicity equivalence approach' for alkylphenols which is based on their ability to inhibit, in a specific manner, the enzyme cyclooxygenase. Enzyme-inhibiting ability for individual alkylphenols can be estimated based on the quantitative structure-activity relationship developed by Dewhirst (1980) and is a function of the free hydroxyl group, electron-donating ring substituents, and hydrophobic aromatic ring substituents. The authors evaluated the toxicological significance of cyclooxygenase inhibition by comparison of the inhibitory capacity of alkylphenols with the inhibitory capacity of acetylsalicylic acid, or aspirin, a compound whose low-level effects are due to cyclooxygenase inhibition. Since nearly complete absorption for alkylphenols and aspirin is predicted, based on estimates of hydrophobicity and fraction of charged molecules at gastrointestinal pHs, risks from alkylphenols can be expressed directly in terms of 'milligram aspirin equivalence,' without correction for absorption differences. They recommend this method for assessing risks of mixtures of alkylphenols, especially for those compounds with no chronic toxicity data.38 references.

  12. Cellulose nanomaterials review: structure, properties and nanocomposites

    OpenAIRE

    Moon, Robert J.; Martini, Ashlie; Nairn, John; Simonsen, John; Youngblood, Jeffrey

    2011-01-01

    This critical review provides a processing-structure-property perspective on recent advances in cellulose nanoparticles and composites produced from them. It summarizes cellulose nanoparticles in terms of particle morphology, crystal structure, and properties. Also described are the self-assembly and rheological properties of cellulose nanoparticle suspensions. The methodology of composite processing and resulting properties are fully covered, with an emphasis on neat and high fraction...

  13. The Relationship between Shyness and Internet Addiction: A Quantitative Study on Middle and Post Secondary School Students

    Science.gov (United States)

    Hollingsworth, W. Craig

    2005-01-01

    This small scale quantitative study looks into the relationship between shyness and internet addiction in middle school students. This study has been conducted on the belief that shyness is a possible predictor of Internet Addiction. To prove this hypothesis a questionnaire was created and distributed to 53 middle school students and 159 post…

  14. A quantitative structure-activity relationship for the acute toxicity of some epoxy compounds to the guppy

    NARCIS (Netherlands)

    Deneer, J.W.; Sinnige, T.L.; Seinen, W.; Hermens, J.L.M.

    1988-01-01

    The 14 day LC50 values of various epoxy compounds to the guppy (Poecilia reticulata) were determined, and investigated through the construction of a quantitative structure-activity relationship (QSAR). Both hydrophobicity and alkylating potency of the compounds are found to be necessary parameters f

  15. Process, structure, property and applications of metallic glasses

    Directory of Open Access Journals (Sweden)

    B. Geetha Priyadarshini

    2016-07-01

    Full Text Available Metallic glasses (MGs are gaining immense technological significance due to their unique structure-property relationship with renewed interest in diverse field of applications including biomedical implants, commercial products, machinery parts, and micro-electro-mechanical systems (MEMS. Various processing routes have been adopted to fabricate MGs with short-range ordering which is believed to be the genesis of unique structure. Understanding the structure of these unique materials is a long-standing unsolved mystery. Unlike crystalline counterpart, the outstanding properties of metallic glasses owing to the absence of grain boundaries is reported to exhibit high hardness, excellent strength, high elastic strain, and anti-corrosion properties. The combination of these remarkable properties would significantly contribute to improvement of performance and reliability of these materials when incorporated as bio-implants. The nucleation and growth of metallic glasses is driven by thermodynamics and kinetics in non-equilibrium conditions. This comprehensive review article discusses the various attributes of metallic glasses with an aim to understand the fundamentals of relationship process-structure-property existing in such unique class of material.

  16. Midwives' and health visitors' collaborative relationships: A systematic review of qualitative and quantitative studies.

    Science.gov (United States)

    Aquino, Maria Raisa Jessica Ryc V; Olander, Ellinor K; Needle, Justin J; Bryar, Rosamund M

    2016-10-01

    Interprofessional collaboration between midwives and health visitors working in maternal and child health services is widely encouraged. This systematic review aimed to identify existing and potential areas for collaboration between midwives and health visitors; explore the methods through which collaboration is and can be achieved; assess the effectiveness of this relationship between these groups, and ascertain whether the identified examples of collaboration are in line with clinical guidelines and policy. A narrative synthesis of qualitative and quantitative studies. Fourteen electronic databases, research mailing lists, recommendations from key authors and reference lists and citations of included papers. Papers were included if they explored one or a combination of: the areas of practice in which midwives and health visitors worked collaboratively; the methods that midwives and health visitors employed when communicating and collaborating with each other; the effectiveness of collaboration between midwives and health visitors; and whether collaborative practice between midwives and health visitors meet clinical guidelines. Papers were assessed for study quality. Eighteen papers (sixteen studies) met the inclusion criteria. The studies found that midwives and health visitors reported valuing interprofessional collaboration, however this was rare in practice. Findings show that collaboration could be useful across the service continuum, from antenatal care, transition of care/handover, to postnatal care. Evidence for the effectiveness of collaboration between these two groups was equivocal and based on self-reported data. In relation, multiple enablers and barriers to collaboration were identified. Communication was reportedly key to interprofessional collaboration. Interprofessional collaboration was valuable according to both midwives and health visitors, however, this was made challenging by several barriers such as poor communication, limited resources, and

  17. Quantitative Structure Activity Relationship and Risk Analysis of Some Pesticides in the Goat milk

    Directory of Open Access Journals (Sweden)

    Faqir Muhammad

    2013-01-01

    Full Text Available The detection and quantification of different pesticides in the goat milk samples collected from different localities of Faisalabad, Pakistan was performed by HPLC using solid phase microextraction. The analysis showed that about 50% milk samples were contaminated with pesticides. The mean+/-SEM levels (ppm of cyhalothrin, endosulfan, chlorpyrifos and cypermethrin were 0.34+/-0.007, 0.063+/-0.002, 0.034+/-0.002 and 0.092+/-0.002, respectively; whereas, methyl parathion was not detected in any of the analyzed samples. Quantitative structure activity relationship (QSAR models were suggested to predict the residues of unknown pesticides in the goat milk using their known physicochemical characteristics including molecular weight (MW, melting point (MP, and log octanol to water partition coefficient (Ko/w in relation to the characteristics such as pH, % fat, specific gravity and refractive index of goat milk. The analysis revealed good correlation coefficient (R2 = 0.985 for goat QSAR model. The coefficients for Ko/w and refractive index for the studied pesticides were higher in goat milk. This suggests that these are better determinants for pesticide residue prediction in the milk of these animals. Based upon the determined pesticide residues and their provisional tolerable daily intakes, risk analysis was also conducted which showed that daily intake levels of pesticide residues including cyhalothrin, chlorpyrifos and cypermethrin in present study are 2.68, 5.19 and 2.71 times higher, respectively in the goat milk. This intake of pesticide contaminated milk might pose health hazards to humans in this locality.

  18. Multiobjective optimization in quantitative structure-activity relationships: deriving accurate and interpretable QSARs.

    Science.gov (United States)

    Nicolotti, Orazio; Gillet, Valerie J; Fleming, Peter J; Green, Darren V S

    2002-11-07

    Deriving quantitative structure-activity relationship (QSAR) models that are accurate, reliable, and easily interpretable is a difficult task. In this study, two new methods have been developed that aim to find useful QSAR models that represent an appropriate balance between model accuracy and complexity. Both methods are based on genetic programming (GP). The first method, referred to as genetic QSAR (or GPQSAR), uses a penalty function to control model complexity. GPQSAR is designed to derive a single linear model that represents an appropriate balance between the variance and the number of descriptors selected for the model. The second method, referred to as multiobjective genetic QSAR (MoQSAR), is based on multiobjective GP and represents a new way of thinking of QSAR. Specifically, QSAR is considered as a multiobjective optimization problem that comprises a number of competitive objectives. Typical objectives include model fitting, the total number of terms, and the occurrence of nonlinear terms. MoQSAR results in a family of equivalent QSAR models where each QSAR represents a different tradeoff in the objectives. A practical consideration often overlooked in QSAR studies is the need for the model to promote an understanding of the biochemical response under investigation. To accomplish this, chemically intuitive descriptors are needed but do not always give rise to statistically robust models. This problem is addressed by the addition of a further objective, called chemical desirability, that aims to reward models that consist of descriptors that are easily interpretable by chemists. GPQSAR and MoQSAR have been tested on various data sets including the Selwood data set and two different solubility data sets. The study demonstrates that the MoQSAR method is able to find models that are at least as good as models derived using standard statistical approaches and also yields models that allow a medicinal chemist to trade statistical robustness for chemical

  19. A Quantitative Structure-Activity Relationships (QSAR Study of Piperine Based Derivatives with Leishmanicidal Activity

    Directory of Open Access Journals (Sweden)

    Edilson Beserra Alencar Filho

    2017-04-01

    Full Text Available Leishmaniasis is a parasitic disease which represents a serious public health problem in developing countries. It is considered a neglected tropical disease, for which there is little initiative in the search for therapeutic alternatives by pharmaceutical industry. Natural products remain a great source of inspiration for obtaining bioactive molecules. In 2010, Singh and co-workers published the synthesis and in vitro biological activity of piperoyl-aminoacid conjugates, as well as of piperine, against cellular cultures of Leishmania donovani. The piperine is an alkaloid isolated from Piper nigrum that has many activities described in the literature. In this work, we present a Quantitative Structure-Activity Study of piperine derivatives tested by Singh and co-workers, aiming to highlight important molecular features for leishmanicidal activity, obtaining a mathematical model to predict the activity of new analogs. Compounds were submitted to a geometry optimization computational procedure at semiempirical level of quantum theory. Molecular descriptors for the set of compounds were calculated by E-Dragon online plataform, followed by a variable selection procedure using Ordered Predictors Selection algorithm. Validation parameters obtained showed that a good QSAR model, based on multiple linear regression, was obtained (R2 = 0.85; Q2 = 0.69, and the following conclusions regarding the structure-activity relationship were elucidated: Compounds with electronegative atoms on different substituent groups of analogs, absence of unsaturation on lateral chain, presence of ester instead of carboxyl, and large volumes (due the presence of additional aromatic rings trends to increase the activity against promastigote forms of leishmania. DOI: http://dx.doi.org/10.17807/orbital.v9i1.893

  20. Quantitative Relationships Linking Rock Strength to Channel Morphology: A Case Study in Central Arizona

    Science.gov (United States)

    Larimer, J. E.; Yanites, B.

    2016-12-01

    River morphology is a consequence of the erosive forces acting on the channel boundary and the resisting forces that limit erosion. For bedrock rivers, the erosive forces are generated by the stresses exerted by impacting sediment and flowing water, while the resisting forces are controlled by the internal strength regime of the local rock. We investigate the susceptibility of different rock types to different erosional processes (i.e. abrasion and plucking) and how changes in channel morphology reflect rock strength properties across lithologic boundaries. The bedrock rivers in the Prescott National Forest, AZ flow over a number of rock types with variable strength including sedimentary, igneous, and metamorphic lithologies providing a natural experiment to quantify the influence of rock strength on channel morphology. We collected bedrock samples and channel surveys from 12 different rock types. Rock-strength and rock-mass properties include compressive strength, tensile strength, fatigue strength, decimeter scale P-wave velocity (varies by 8-fold), Schmidt rebound value, fracture spacing, fracture aperture, and slake durability (as a proxy for weathering susceptibility. Morphological measurements include channel width, channel steepness (varies by 10-fold), and grain size distribution. To distinguish between the major mechanisms of erosion we measure bedrock surface roughness factor at the centimeter scale. Preliminary results show that channel steepness (ksn) increases with P-wave velocity while normalized channel width (kwn) decreases with P-wave velocity. We use these data to quantify scaling relationships of channel geometry with rock strength properties. We consider the results in the context of the driving mechanistic process to develop new quantitative understandings of how rock strength properties influence the efficiency of erosion processes and how rock strength is reflected in river morphology. By comparing the results among different rock types in a

  1. Cellulose nanomaterials review: structure, properties and nanocomposites.

    Science.gov (United States)

    Moon, Robert J; Martini, Ashlie; Nairn, John; Simonsen, John; Youngblood, Jeff

    2011-07-01

    This critical review provides a processing-structure-property perspective on recent advances in cellulose nanoparticles and composites produced from them. It summarizes cellulose nanoparticles in terms of particle morphology, crystal structure, and properties. Also described are the self-assembly and rheological properties of cellulose nanoparticle suspensions. The methodology of composite processing and resulting properties are fully covered, with an emphasis on neat and high fraction cellulose composites. Additionally, advances in predictive modeling from molecular dynamic simulations of crystalline cellulose to the continuum modeling of composites made with such particles are reviewed (392 references).

  2. Structural properties of small rhodium clusters

    Science.gov (United States)

    Soon, Yee Yeen; Lim, Thong Leng; Yoon, Tiem Leong

    2015-04-01

    We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

  3. Structural properties of small rhodium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    2015-04-24

    We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

  4. Structural properties of prokaryotic promoter regions correlate with functional features.

    Science.gov (United States)

    Meysman, Pieter; Collado-Vides, Julio; Morett, Enrique; Viola, Roberto; Engelen, Kristof; Laukens, Kris

    2014-01-01

    The structural properties of the DNA molecule are known to play a critical role in transcription. In this paper, the structural profiles of promoter regions were studied within the context of their diversity and their function for eleven prokaryotic species; Escherichia coli, Klebsiella pneumoniae, Salmonella Typhimurium, Pseudomonas auroginosa, Geobacter sulfurreducens Helicobacter pylori, Chlamydophila pneumoniae, Synechocystis sp., Synechoccocus elongates, Bacillus anthracis, and the archaea Sulfolobus solfataricus. The main anchor point for these promoter regions were transcription start sites identified through high-throughput experiments or collected within large curated databases. Prokaryotic promoter regions were found to be less stable and less flexible than the genomic mean across all studied species. However, direct comparison between species revealed differences in their structural profiles that can not solely be explained by the difference in genomic GC content. In addition, comparison with functional data revealed that there are patterns in the promoter structural profiles that can be linked to specific functional loci, such as sigma factor regulation or transcription factor binding. Interestingly, a novel structural element clearly visible near the transcription start site was found in genes associated with essential cellular functions and growth in several species. Our analyses reveals the great diversity in promoter structural profiles both between and within prokaryotic species. We observed relationships between structural diversity and functional features that are interesting prospects for further research to yet uncharacterized functional loci defined by DNA structural properties.

  5. Structural properties of prokaryotic promoter regions correlate with functional features.

    Directory of Open Access Journals (Sweden)

    Pieter Meysman

    Full Text Available The structural properties of the DNA molecule are known to play a critical role in transcription. In this paper, the structural profiles of promoter regions were studied within the context of their diversity and their function for eleven prokaryotic species; Escherichia coli, Klebsiella pneumoniae, Salmonella Typhimurium, Pseudomonas auroginosa, Geobacter sulfurreducens Helicobacter pylori, Chlamydophila pneumoniae, Synechocystis sp., Synechoccocus elongates, Bacillus anthracis, and the archaea Sulfolobus solfataricus. The main anchor point for these promoter regions were transcription start sites identified through high-throughput experiments or collected within large curated databases. Prokaryotic promoter regions were found to be less stable and less flexible than the genomic mean across all studied species. However, direct comparison between species revealed differences in their structural profiles that can not solely be explained by the difference in genomic GC content. In addition, comparison with functional data revealed that there are patterns in the promoter structural profiles that can be linked to specific functional loci, such as sigma factor regulation or transcription factor binding. Interestingly, a novel structural element clearly visible near the transcription start site was found in genes associated with essential cellular functions and growth in several species. Our analyses reveals the great diversity in promoter structural profiles both between and within prokaryotic species. We observed relationships between structural diversity and functional features that are interesting prospects for further research to yet uncharacterized functional loci defined by DNA structural properties.

  6. Structure-Property Relationship in Metal Carbides and Bimetallic Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Jingguan [University of Delaware

    2014-03-04

    The primary objective of our DOE/BES sponsored research is to use carbide and bimetallic catalysts as model systems to demonstrate the feasibility of tuning the catalytic activity, selectivity and stability. Our efforts involve three parallel approaches, with the aim at studying single crystal model surfaces and bridging the “materials gap” and “pressure gap” between fundamental surface science studies and real world catalysis. The utilization of the three parallel approaches has led to the discovery of many intriguing catalytic properties of carbide and bimetallic surfaces and catalysts. During the past funding period we have utilized these combined research approaches to explore the possibility of predicting and verifying bimetallic and carbide combinations with enhanced catalytic activity, selectivity and stability.

  7. Structure-Property Relationships in Polycyanurate / Graphene Networks

    Science.gov (United States)

    2015-12-12

    Motivation • Sequentially Prepared Graphene Types • Polycyanurate / GO Composite Preparation • Composite Morphology • Composite Mechanical and Physical...Composites Sample Kq (KIC) (psi·in1/2) LECy 988 ± 311 1 wt% GO 1353 ± 75 1 wt% TRGO 1270 ± 208 • The extent of reinforcement does appear to correlate with

  8. Structure property relationships for the nonlinear optical response of fullerenes

    Science.gov (United States)

    Rustagi, Kailash C.; Ramaniah, Lavanya M.; Nair, Selvakumar V.

    1994-11-01

    We present a phenomenological theory of nonlinear optical response of fullerenes. An empirical tight-binding model is used in conjunction with a classical electromagnetic picture for the screening. Since in bulk media such a picture of screening corresponds to the self- consistent field approach, the only additional approximation involved in our approach is the neglect of nonlocality. We obtain reliable estimates for the linear and nonlinear susceptibilities of C60, C70, C76 and other pure carbon fullerenes and also substituted fullerenes. The relatively large values of (beta) that we obtain for C76 and substituted fullerenes appear promising for the development of fullerene-based nonlinear optical materials. Our phenomenological picture of screening provides a good understanding of the linear absorption spectra of higher fullerenes and predicts that a comparison of the one-photon and multi-photon spectra will provide an insight into screening effects in these systems.

  9. Structure-property relationships and biocompatibility of carbohydrate crosslinked polyurethanes.

    Science.gov (United States)

    Solanki, Archana; Mehta, Jayen; Thakore, Sonal

    2014-09-22

    Biocompatible and biodegradable polyurethanes (PUs) based on castor oil and polypropylene glycols (PPGs) were prepared using various carbohydrate crosslinkers: monosaccharide (glucose), disaccharide (sucrose) and polysaccharides (starch and cellulose). The mechanical and thermal properties were investigated and interpreted on the basis of SEM study. The advantage of incorporating various carbohydrates is to have tunable mechanical properties and biodegradability due to variety in their structure. The glass transition temperature and sorption behavior were dominated by the type of polyol than by the type of crosslinker. All the PUs were observed to be biodegradable as well as non-cytotoxic as revealed by MTT assay in normal lung cell line L132. The study supports the suitability of carbohydrates as important components of biocompatible PUs for development of biomedical devices.

  10. Processing-structure-properties relationships in PLA nanocomposite films

    Science.gov (United States)

    Di Maio, L.; Scarfato, P.; Garofalo, E.; Galdi, M. R.; D'Arienzo, L.; Incarnato, L.

    2014-05-01

    This work deals on the possibility to improve performances of PLA-based nanocomposite films, for packaging applications, through conveniently tuning materials and processing conditions in melt compounding technology. In particular, two types of polylactic acid and different types of filler selected from montmorillonites and bentonites families were used to prepare the hybrid systems by using a twin-screw extruder. The effect of biaxial drawing on morphology and properties of the nanocomposites, produced by film blowing, was investigated.

  11. Cement-aggregate compatibility and structure property relationships including modelling

    Energy Technology Data Exchange (ETDEWEB)

    Jennings, H.M.; Xi, Y.

    1993-07-15

    The role of aggregate, and its interface with cement paste, is discussed with a view toward establishing models that relate structure to properties. Both short (nm) and long (mm) range structure must be considered. The short range structure of the interface depends not only on the physical distribution of the various phases, but also on moisture content and reactivity of aggregate. Changes that occur on drying, i.e. shrinkage, may alter the structure which, in turn, feeds back to alter further drying and shrinkage. The interaction is dynamic, even without further hydration of cement paste, and the dynamic characteristic must be considered in order to fully understand and model its contribution to properties. Microstructure and properties are two subjects which have been pursued somewhat separately. This review discusses both disciplines with a view toward finding common research goals in the future. Finally, comment is made on possible chemical reactions which may occur between aggregate and cement paste.

  12. Structure-property-function relationships in triple helical collagen hydrogels

    CERN Document Server

    Tronci, Giuseppe; Russell, Stephen J; Wood, David J

    2012-01-01

    In order to establish defined biomimetic systems, type I collagen was functionalised with 1,3-Phenylenediacetic acid (Ph) as aromatic, bifunctional segment. Following investigation on molecular organization and macroscopic properties, material functionalities, i.e. degradability and bioactivity, were addressed, aiming at elucidating the potential of this collagen system as mineralization template. Functionalised collagen hydrogels demonstrated a preserved triple helix conformation. Decreased swelling ratio and increased thermo-mechanical properties were observed in comparison to state-of-the-art carbodiimide (EDC)-crosslinked collagen controls. Ph-crosslinked samples displayed no optical damage and only a slight mass decrease (~ 4 wt.-%) following 1-week incubation in simulated body fluid (SBF), while nearly 50 wt.-% degradation was observed in EDC-crosslinked collagen. SEM/EDS revealed amorphous mineral deposition, whereby increased calcium phosphate ratio was suggested in hydrogels with increased Ph content...

  13. Structure-Property Relationships of Architectural Coatings by Neutron Methods

    Science.gov (United States)

    Nakatani, Alan

    2015-03-01

    Architectural coatings formulations are multi-component mixtures containing latex polymer binder, pigment, rheology modifiers, surfactants, and colorants. In order to achieve the desired flow properties for these formulations, measures of the underlying structure of the components as a function of shear rate and the impact of formulation variables on the structure is necessary. We have conducted detailed measurements to understand the evolution under shear of local microstructure and larger scale mesostructure in model architectural coatings formulations by small angle neutron scattering (SANS) and ultra small angle neutron scattering (USANS), respectively. The SANS results show an adsorbed layer of rheology modifier molecules exist on the surface of the latex particles. However, the additional hydrodynamic volume occupied by the adsorbed surface layer is insufficient to account for the observed viscosity by standard hard sphere suspension models (Krieger-Dougherty). The USANS results show the presence of latex aggregates, which are fractal in nature. These fractal aggregates are the primary structures responsible for coatings formulation viscosity. Based on these results, a new model for the viscosity of coatings formulations has been developed, which is capable of reproducing the observed viscosity behavior.

  14. Structure-Property Relationships for Branched Worm-Like Micelles

    Science.gov (United States)

    Beaucage, Gregory; Rai, Durgesh

    2013-03-01

    Micellar solutions can display a wide range of phase structure as a function of counter ion content, surfactant concentration, and the presence of ternary components. Under some conditions, common to consumer products, extended cylindrical structures that display persistence and other chain features of polymers are produced. These worm-like micelles (WLMs) can form branched structures that dynamically change under shear and even in quiescent conditions. The rheology of these branched WLMs is strongly dependent on migration of the branch points, and the dynamics of branch formation and removal. Persistence and other polymer-based descriptions are also of importance. We have recently developed a scattering model for branched polyolefins and other topologically complex materials that can quantify the branching density, branch length, branch functionality and the hyperbranch (branch-on-branch) content of polymers. This work is being extended to study branching in WLMs in work coupled with Ron Larson at UMich to predict rheological properties.

  15. The relationship between international trade and non-nutritional health outcomes: A systematic review of quantitative studies.

    Science.gov (United States)

    Burns, Darren K; Jones, Andrew P; Suhrcke, Marc

    2016-03-01

    Markets throughout the world have been reducing barriers to international trade and investment in recent years. The resulting increases in levels of international trade and investment have subsequently generated research interest into the potential population health impact. We present a systematic review of quantitative studies investigating the relationship between international trade, foreign direct investment and non-nutritional health outcomes. Articles were systematically collected from the SCOPUS, PubMed, EconLit and Web of Science databases. Due to the heterogeneous nature of the evidence considered, the 16 included articles were subdivided into individual level data analyses, selected country analyses and international panel analyses. Articles were then quality assessed using a tool developed as part of the project. Nine of the studies were assessed to be high quality, six as medium quality, and one as low quality. The evidence from the quantitative literature suggests that overall, there appears to be a beneficial association between international trade and population health. There was also evidence of the importance of foreign direct investment, yet a lack of research considering the direction of causality. Taken together, quantitative research into the relationship between trade and non-nutritional health indicates trade to be beneficial, yet this body of research is still in its infancy. Future quantitative studies based on this foundation will provide a stronger basis on which to inform relevant national and international institutions about the health consequences of trade policies. Copyright © 2016 Elsevier Ltd. All rights reserved.

  16. THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (3D-QSPR) MODELS FOR PREDICTION OF THERMODYNAMIC PROPERTIES OF POLYCHLORINATED BIPHENYLS (PCBS): ENTHALPIES OF FUSION AND THEIR APPLICATION TO ESTIMATES OF ENTHALPIES OF SUBLIMATION AND AQUEOUS SOLUBILITIES. (R826133)

    Science.gov (United States)

    The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

  17. 卤代烷第一电离能的定量构效关系研究%Study on Quantitative Structure-property Relationship of the First Ionization Potential of Haloalkanes

    Institute of Scientific and Technical Information of China (English)

    李鸣建; 冯长君

    2003-01-01

      The atomic colouring number (gi), which characterizes unicity for non-hydrogen atoms of alkanes and its derivative molecules, is proposed in this paper. A novel autocorrelation topological index (1L) based on gi, which is very easy to calculate and also has good diserimination for alkanes and alkyl derivatives, is well correlated to the first ionization potential of 27 haloalkanes:IP=-1.53161L+9.1682XP0.5+1.1260 nx*-6.4537, R=0.9986 Where XP and nx* are the electronegativity and effective principal quantum number of halogen atom. This correlativity surpasses that of the literature reported.%  提出了对烷烃及其衍生物分子中非氢原子实现唯一性表征的原子的染色序数(gi).基于gi建立的1阶染色序数自相关拓扑指数(1L)定义式为:区分能力.27种卤代烷第一电离能(IP)与其1L、卤原子的电负性(XP)及有效主量子数(nx*)的回归方程为:IP=-1.53161L +9.1682XP0.5+1.1260 nx*-6.4537其复相关系数为0.9986,优于文献[11]的0.9976.

  18. Structural Properties of Realistic Cultural Space Distributions

    CERN Document Server

    Babeanu, Alexandru-Ionut; Garlaschelli, Diego

    2015-01-01

    An interesting sociophysical research problem consists of the compatibility between collective social behavior in the short term and cultural diversity in the long term. Recently, it has been shown that, when studying a model of short term collective behavior in parallel with one of long term cultural diversity, one is lead to the puzzling conclusion that the 2 aspects are mutually exclusive. However, the compatibility is restored when switching from the randomly generated cultural space distribution to an empirical one for specifying the initial conditions in those models. This calls for understanding the extent to which such a compatibility restoration is independent of the empirical data set, as well as the relevant structural properties of such data. Firstly, this work shows that the restoration patterns are largely robust across data sets. Secondly, it provides a possible mechanism explaining the restoration, for the special case when the cultural space is formulated only in terms of nominal variables. T...

  19. A NON-LINEAR STRUCTURE-PROPERTY MODEL FOR OCTANOL-WATER PARTITION COEFFICIENT.

    Science.gov (United States)

    Yerramsetty, Krishna M; Neely, Brian J; Gasem, Khaled A M

    2012-10-25

    Octanol-water partition coefficient (K(ow)) is an important thermodynamic property used to characterize the partitioning of solutes between an aqueous and organic phase and has importance in such areas as pharmacology, pharmacokinetics, pharmacodynamics, chemical production and environmental toxicology. We present a non-linear quantitative structure-property relationship model for determining K(ow) values of new molecules in silico. A total of 823 descriptors were generated for 11,308 molecules whose K(ow) values are reported in the PhysProp dataset by Syracuse Research. Optimum network architecture and its associated inputs were identified using a wrapper-based feature selection algorithm that combines differential evolution and artificial neural networks. A network architecture of 50-33-35-1 resulted in the least root-mean squared error (RMSE) in the training set. Further, to improve on single-network predictions, a neural network ensemble was developed by combining five networks that have the same architecture and inputs but differ in layer weights. The ensemble predicted the K(ow) values with RMSE of 0.28 and 0.38 for the training set and internal validation set, respectively. The ensemble performed reasonably well on an external dataset when compared with other popular K(ow) models in the literature.

  20. Quantitative structure—property relationship for thermal decomposition temperature of ionic liquids

    DEFF Research Database (Denmark)

    Gharagheizi, Farhad; Sattari, Mehdi; Ilani-Kashkouli, Poorandokht

    2012-01-01

    In this study, a wide literature survey has been conducted to gather an extensive set of thermal decomposition temperature (Td) data for ionic liquids (ILs). A data set consisting of Td data for 586 ILs was collated from 71 different literature sources. Using this data set, a reliable quantitative...... into consideration all 586 experimental data values....

  1. Quantitative Evaluation of a First Year Seminar Program: Relationships to Persistence and Academic Success

    Science.gov (United States)

    Jenkins-Guarnieri, Michael A.; Horne, Melissa M.; Wallis, Aaron L.; Rings, Jeffrey A.; Vaughan, Angela L.

    2015-01-01

    In the present study, we conducted a quantitative evaluation of a novel First Year Seminar (FYS) program with a coordinated curriculum implemented at a public, four-year university to assess its potential role in undergraduate student persistence decisions and academic success. Participants were 2,188 first-year students, 342 of whom completed the…

  2. Quantitative analysis of relationships between fluxome and metabolome in Escherichia coli

    NARCIS (Netherlands)

    Taymaz Nikerel, H.

    2010-01-01

    Kinetic models, which predict the behaviour of metabolic reaction networks under different conditions, are indispensible to fully and quantitatively understand the relation between a product pathway and connected central metabolism. In this thesis the focus was to develop tools for future in vivo k

  3. The link between resource problems and interorganisational relationships : A quantitative study of Western European sport clubs

    NARCIS (Netherlands)

    Wicker, Pamela; Vos, Steven; Scheerder, Jeroen; Breuer, Christoph

    2013-01-01

    According to the resource dependence theory, organisations draw upon interorganisational relationships to address the need for additional resources. The purpose of this study was to analyse whether sport clubs with serious resource problems regarding members, human resources (volunteers and coaches)

  4. Phenotypic and quantitative relationship of red cell acid phosphatase with haemoglobin, haptoglobin, and G6PD phenotypes.

    Science.gov (United States)

    Saha, N; Patgunarajah, N

    1981-08-01

    The phenotypic and quantitative relationship of red cell acid phosphatase with haemoglobin, haptoglobin, and G6PD phenotypes was investigated in three populations in the Sudan and one population in Nilgiris, India. No significant consistent association of red cell acid phosphatase phenotypes was observed with these polymorphisms. However, there was a lack of acid phosphatase AB in G6PD deficient subjects from Nilgiris. The relative quantitative expression of red cell acid phosphatase genes PA, PB, and PC was 1.0, 1.2, and 1.3, respectively. The red cell acid phosphatase activity was higher (15%) in the presence of raised haemoglobin A2 and in sickle cell anaemia (21%). Those with Hp2 had 18% higher level of acid phosphatase than those with Hp1. G6PD deficient subjects had a lower level of acid phosphatase activity (20%) than those with normal G6PD activity.

  5. New quantitative classification of the anatomical relationship between impacted third molars and the inferior alveolar nerve

    OpenAIRE

    Wang, Wei-Quan; Chen, Michael Y.C.; Huang, Heng-Li; Fuh, Lih-Jyh; Tsai, Ming-Tzu; Hsu, Jui-Ting

    2015-01-01

    Background Before extracting impacted lower third molars, dentists must first identify the spatial relationship between the inferior alveolar nerve (IAN) and an impacted lower third molar to prevent nerve injury from the extraction. Nevertheless, the current method for describing the spatial relationship between the IAN and an impacted lower third molar is deficient. Therefore, the objectives of this study were to: (1) evaluate the relative position between impacted lower third molars and the...

  6. High-pressure structural properties of tetramethylsilane

    Science.gov (United States)

    Zhen-Xing, Qin; Xiao-Jia, Chen

    2016-02-01

    High-pressure structural properties of tetramethylsilane are investigated by synchrotron powder x-ray diffraction at pressures up to 31.1 GPa and room temperature. A phase with the space group of Pnma is found to appear at 4.2 GPa. Upon compression, the compound transforms to two following phases: the phase with space groups of P21/c at 9.9 GPa and the phase with P2/m at 18.2 GPa successively via a transitional phase. The unique structural character of P21/c supports the phase stability of tetramethylsilane without possible decomposition upon heavy compression. The appearance of the P2/m phase suggests the possible realization of metallization for this material at higher pressure. Project supported by the Cultivation Fund of the Key Scientific and Technical Innovation Project from Ministry of Education of China (Grant No. 708070), the Fundamental Research Funds for the Central Universities, South China University of Technology (Grant No. 2014ZZ0069), the National Natural Science Foundation of China (Grant No. 51502189), and the Doctoral Project of Taiyuan University of Science and Technology, China (Grant No. 20132010).

  7. Structural Properties of Green Tea Catechins.

    Science.gov (United States)

    Botten, Dominic; Fugallo, Giorgia; Fraternali, Franca; Molteni, Carla

    2015-10-08

    Green tea catechins are polyphenols which are believed to provide health benefits; they are marketed as health supplements and are studied for their potential effects on a variety of medical conditions. However, their mechanisms of action and interaction with the environment at the molecular level are still not well-understood. Here, by means of atomistic simulations, we explore the structural properties of four green tea catechins, in the gas phase and water solution: specifically, (-)-epigallocatechin-3-gallate, which is the most abundant, (-)-epicatechin-3-gallate, (-)-epigallocatechin-3-O-(3-O-methyl)-gallate, and (-)-epigallocatechin. We characterize the free energy conformational landscapes of these catechins at ambient conditions, as a function of the torsional degrees of freedom of the pholyphenolic rings, determining the stable conformers and their connections. We show that these free energy landscapes are only subtly influenced by the interactions with the solvent and by the structural details of the polyphenolic rings. However, the number and position of the hydroxyl groups (or their sustituents) and the presence/absence of the galloyl moiety have significant impact on the selected catechin solvation shells and hydrogen bond capabilities, which are ultimately linked to their ability to interact with and affect the biological environment.

  8. Is Meat Male? A Quantitative Multimethod Framework to Establish Metaphoric Relationships

    OpenAIRE

    2012-01-01

    Metaphors are increasingly recognized as influencing cognition and consumption. While these linkages typically have been qualitatively generated, this article presents a framework of convergent quantitative methodologies that can further document the validity of a metaphor. To illustrate this multimethod framework, the authors explore whether there is a metaphoric link between meat and maleness in Western cultures. The authors address this in six quantifiable studies that involve (1) implicit...

  9. Quantitative relationship between the maximum streamer length and discharge voltage of a pulsed positive streamer discharge in water

    Science.gov (United States)

    Wen, Xiaoqiong; Li, Qian; Li, Jingsen; Ren, Chunsheng

    2017-08-01

    A linear relationship has been realized between the maximum streamer length and discharge voltage of a pulsed positive streamer discharge by measuring the streamer length in water with conductivity of 100 μS cm-1 using high-speed photography. Based on Ohm’s law, a quantitative equation has been derived for the dependence of the maximum streamer length on the discharge voltage of a pulsed positive streamer discharge in water. According to the equation, our results suggest that the streamers spontaneously stop propagating through water due to the voltage at the streamer head dropping below the ignition voltage of a pulsed positive streamer discharge.

  10. Obscure phenomena in statistical analysis of quantitative structure-activity relationships. Part 1: Multicollinearity of physicochemical descriptors.

    Science.gov (United States)

    Mager, P P; Rothe, H

    1990-10-01

    Multicollinearity of physicochemical descriptors leads to serious consequences in quantitative structure-activity relationship (QSAR) analysis, such as incorrect estimators and test statistics of regression coefficients of the ordinary least-squares (OLS) model applied usually to QSARs. Beside the diagnosis of the known simple collinearity, principal component regression analysis (PCRA) also allows the diagnosis of various types of multicollinearity. Only if the absolute values of PCRA estimators are order statistics that decrease monotonically, the effects of multicollinearity can be circumvented. Otherwise, obscure phenomena may be observed, such as good data recognition but low predictive model power of a QSAR model.

  11. Quantitative structure-activity relationship modeling of polycyclic aromatic hydrocarbon mutagenicity by classification methods based on holistic theoretical molecular descriptors.

    Science.gov (United States)

    Gramatica, Paola; Papa, Ester; Marrocchi, Assunta; Minuti, Lucio; Taticchi, Aldo

    2007-03-01

    Various polycyclic aromatic hydrocarbons (PAHs), ubiquitous environmental pollutants, are recognized mutagens and carcinogens. A homogeneous set of mutagenicity data (TA98 and TA100,+S9) for 32 benzocyclopentaphenanthrenes/chrysenes was modeled by the quantitative structure-activity relationship classification methods k-nearest neighbor and classification and regression tree, using theoretical holistic molecular descriptors. Genetic algorithm provided the selection of the best subset of variables for modeling mutagenicity. The models were validated by leave-one-out and leave-50%-out approaches and have good performance, with sensitivity and specificity ranges of 90-100%. Mutagenicity assessment for these PAHs requires only a few theoretical descriptors of their molecular structure.

  12. Quantitative description of overjet and overbite and their relationship with the craniofacial morphology.

    Science.gov (United States)

    Ioannidou, I; Gianniou, E; Koutsikou, T; Kolokithas, G

    1999-08-01

    1) To define the sagittal and vertical characteristics of anterior teeth in adults with normal occlusions; 2) to explore a relationship between the overbite and overjet; and 3) to relate overbite and overjet to the skeletal pattern. Prospective data collection. Ninety-two adult dental students from the Aristotle University of Thessaloniki (49 females and 43 males) with naturally occurring Class I occlusions. EXPERIMENTAL VARIABLE AND OUTCOME MEASURES: Cephalometric data were collected for overbite, overjet, and skeletal relationships. These were then correlated for potential association between front teeth and vertical and horizontal skeletal relationships. The overjet measures were equally distributed among men and women, but overbite was higher in women. Facial proportions were also bigger in men, but the Mediterranean face was bigger than Northern American Caucasian. The mandibular plane angle could be associated with either increased or decreased overjet and overbite. The overbite and overjet features of an occlusion cannot be predictably associated with any particular craniofacial pattern.

  13. Benzimidazole-Based Quinazolines: In Vitro Evaluation, Quantitative Structure-Activity Relationship, and Molecular Modeling as Aurora Kinase Inhibitors.

    Science.gov (United States)

    Sharma, Alka; Luxami, Vijay; Saxena, Sanjai; Paul, Kamaldeep

    2016-03-01

    A series of benzimidazole-based quinazoline derivatives with different substitutions of primary and secondary amines at the C2 position (1-12) were evaluated for their Aurora kinase inhibitory activities. All compounds except for 3 and 6 showed good activity against Aurora kinase inhibitors, with IC50 values in the range of 0.035-0.532 μM. The ligand efficiency (LE) of the compounds with Aurora A kinase was also determined. The structure-activity relationship and the quantitative structure-activity relationship revealed that the Aurora inhibitory activities of these derivatives primarily depend on the different substitutions of the amine present at the C2 position of the quinazoline core. Molecular docking studies in the active binding site also provided theoretical support for the experimental biological data acquired. The current study identifies a novel class of Aurora kinase inhibitors, which can further be used for the treatment of cancer.

  14. Structure-guided unravelling: Phenolic hydroxyls contribute to reduction of acrylamide using multiplex quantitative structure-activity relationship modelling.

    Science.gov (United States)

    Zhang, Yu; Huang, Mengmeng; Wang, Qiao; Cheng, Jun

    2016-05-15

    We reported a structure-activity relationship study on unravelling phenolic hydroxyls instead of alcoholic hydroxyls contribute to the reduction of acrylamide formation by flavonoids. The dose-dependent study shows a close correlation between the number of phenolic hydroxyls of flavonoids and their reduction effects. In view of positions of hydroxyls, the 3',4'(ortho)-dihydroxyls in B cycle, 3-hydroxyl or hydroxyls of 3-gallate in C cycle, and 5,7(meta)-dihydroxyls in A cycle of flavonoid structures play an important role in the reduction of acrylamide. Flavone C-glycosides are more effective at reducing the formation of acrylamide than flavone O-glycosides when sharing the same aglycone. The current multiplex quantitative structure-activity relationship (QSAR) equations effectively predict the inhibitory rates of acrylamide using selected chemometric parameters (R(2): 0.835-0.938). This pioneer study opens a broad understanding on the chemoprevention of acrylamide contaminants on a structural basis.

  15. A quantitative structure–activity relationship (QSAR study of peptide drugs based on a new descriptor of amino acids

    Directory of Open Access Journals (Sweden)

    Tong Jian-Bo

    2015-01-01

    Full Text Available Quantitative structure-activity relationships (QSAR approach is used for finding the relationship between molecular structures and the activity of peptide drugs. In this work, stepwise multiple regression, was employed to select optimal subset of descriptors that have significant contribution to the drug activity of 21 oxytocin analogues, 48 bitter tasting threshold, and 58 angiotensin-converting enzyme inhibitors. A new set of descriptor, SVWGM, was used for the prediction of the drug activity of peptide drugs and then were used to build the model by partial least squares method, for it’s estimation stability and generalization ability was strictly analyzed by both internal and external validations, with cross-validation correlation coefficient, correlation coefficient and correlation coefficient of external validation.

  16. Love 2.0: a quantitative exploration of sex and relationships in the virtual world Second Life.

    Science.gov (United States)

    Craft, Ashley John

    2012-08-01

    This study presents the quantitative results of a web-based survey exploring the experiences of those who seek sex and relationships in the virtual world of Second Life. The survey gathered data on demographics, relationships, and sexual behaviors from 235 Second Life residents to compare with U.S. General Social Survey data on Internet users and the general population. The Second Life survey also gathered data on interests in and experiences with a number of sexual practices in both offline and online environments. Comparative analysis found that survey participants were significantly older, more educated, and less religious than a wider group of Internet users, and in certain age groups were far less likely to be married or have children. Motivations for engaging in cybersex were presented. Analysis of interest and experience of different sexual practices supported findings by other researchers that online environments facilitated access, but also indicated that interest in certain sexual practices could differ between offline and online environments.

  17. Uncertainties have a Meaning: Quantitative Interpretation of the Relationship between Subsurface Flow and Geological Data Quality

    Science.gov (United States)

    Wellmann, J.; Regenauer-Lieb, K.; Western Australian Geothermal Centre of Excellence

    2011-12-01

    We present a new method to assess system-based measures to classify uncertainties in geological models and in subsurface flow fields. Information entropy is proposed to evaluate uncertainties in geological models, and thermal entropy production is proposed to analyze uncertainties related to hydrothermal flow. As these measures have a fundamental theoretical basis and are related to the internal state of the system, they can be interpreted quantitatively and, consequently, give uncertainties a meaning. Information entropy values are directly related to the state of uncertainty of a geological model. For a point within the model, information entropy is a measure of the minimum number of geological units that could occur at its location. If the information entropy is zero, only one unit is possible and no uncertainty exists. If the value is greater than zero, at least two units are probable. If it increases above 1, three units can occur. In general the measure provides a weight of probabiliy for different states. A strong point of the method is that it gives an entropy measure for the state of the entire model and therefore lends itself as a robust measure to quantitatively compare uncertainties in difference models. In a similar sense, the thermal entropy production provides a quantitative measure of the thermodynamic state of a hydrothermal system. When the entropy production is zero, the system must be in a conductive steady state for a closed system. If the entropy production is larger than zero, the system can be in a convective or transient conductive state. For higher values of entropy production, the convective units show higher complexities and, hence, uncertainty of the hydrothermal field increases. Moreover, the average model entropy production gives a measure of the convective vigour that can be expected in the system. This is directly related to the efficiency of heat transfer over the system. The measure is therefore not only useful for a

  18. The Relationship of Employee Status to Organizational Culture and Organizational Effectiveness: A Quantitative Analysis

    Science.gov (United States)

    Deem, Jackie W.; DeLotell, Pam J.; Kelly, Kathryn

    2015-01-01

    Purpose: This study investigates the relationship between employment status (full time (FT)/part time (PT)), organizational culture and institutional effectiveness in higher education. The purpose of this paper is to answer the question, "Does the growing population of PT faculty preclude effective cultures from developing and, accordingly,…

  19. Employee well-being and the HRM-organizational performance relationship: A review of quantitative studies

    NARCIS (Netherlands)

    Voorde, F.C. van de; Paauwe, J.; Veldhoven, M.J.P.M. van

    2012-01-01

    There is a lack of consensus on the role of employee well-being in the human resource management–organizational performance relationship. This review examines which of the competing perspectives –‘mutual gains’ or ‘conflicting outcomes’– is more appropriate for describing this role of employee well-

  20. Examining the Relationship between Teacher Leadership Culture and Teacher Professionalism: Quantitative Study

    Science.gov (United States)

    Parlar, Hanifi; Cansoy, Ramazan; Kilinç, Ali Çagatay

    2017-01-01

    The aim of this study was to examine the relationships between schools' levels of having teacher leadership culture and teachers' professional behaviors. A total of 254 teachers working in primary and secondary schools located in Üsküdar district of Istanbul province participated in the study. The "Teacher Leadership Culture Scale" and…

  1. Novel Uses of In Vitro Data to Develop Quantitative Biological Activity Relationship Models for in Vivo Carcinogenicity Prediction.

    Science.gov (United States)

    Pradeep, Prachi; Povinelli, Richard J; Merrill, Stephen J; Bozdag, Serdar; Sem, Daniel S

    2015-04-01

    The availability of large in vitro datasets enables better insight into the mode of action of chemicals and better identification of potential mechanism(s) of toxicity. Several studies have shown that not all in vitro assays can contribute as equal predictors of in vivo carcinogenicity for development of hybrid Quantitative Structure Activity Relationship (QSAR) models. We propose two novel approaches for the use of mechanistically relevant in vitro assay data in the identification of relevant biological descriptors and development of Quantitative Biological Activity Relationship (QBAR) models for carcinogenicity prediction. We demonstrate that in vitro assay data can be used to develop QBAR models for in vivo carcinogenicity prediction via two case studies corroborated with firm scientific rationale. The case studies demonstrate the similarities between QBAR and QSAR modeling in: (i) the selection of relevant descriptors to be used in the machine learning algorithm, and (ii) the development of a computational model that maps chemical or biological descriptors to a toxic endpoint. The results of both the case studies show: (i) improved accuracy and sensitivity which is especially desirable under regulatory requirements, and (ii) overall adherence with the OECD/REACH guidelines. Such mechanism based models can be used along with QSAR models for prediction of mechanistically complex toxic endpoints. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Phenetic relationships among Lolium s.l. (Poaceae in Iran based on flavonoids spot profiles and quantitative morphology

    Directory of Open Access Journals (Sweden)

    Soheila Raeisi Chehrazi

    2015-01-01

    Full Text Available Relationships between species of Lolium and Festuca have long been an interesting subject in taxonomy of the subtribe Loliineae. This study was concerned with the phenetic relationships of Lolium s.l. (including Festuca subgen. Schedonorus using flavonoids spot profiles and quantitative morphological characters. Measurement of morphological characters and densitometry of flavonoids spots and their profile plots were performed by using calibrated digital images and ImageJ software package. Multivariate analyses (clustering and ordination performed by using NTSYS-pc software package. Each species was described based on its flavonoid spot profile, and Rf values and percentage of each spot in the corresponding profile were reported. Variation in flavonoid spot profiles of Lolium rigidum, L. perenne and Festuca pratensis revealed that flavonoids spot profiles revealed that they may be useful characters for further studying the variations within the species level. Cluster analysis of quantitative morphological characters separated the species in well defined groups and further separated L. persicum population Ardabil from other L. persicum populations. Separation of F. arundinacea populations into two distinct groups was also interesting which suggested that the existence of two forms of this species in Iran is probable.

  3. The emotional coaching model: quantitative and qualitative research into relationships, communication and decisions in physical and sports rehabilitation.

    Science.gov (United States)

    Respizzi, Stefano; Covelli, Elisabetta

    2015-01-01

    The emotional coaching model uses quantitative and qualitative elements to demonstrate some assumptions relevant to new methods of treatment in physical rehabilitation, considering emotional, cognitive and behavioral aspects in patients, whether or not they are sportsmen. Through quantitative tools (Tampa Kinesiophobia Scale, Emotional Interview Test, Previous Re-Injury Test, and reports on test scores) and qualitative tools (training contracts and relationships of emotional alliance or "contagion"), we investigate initial assumptions regarding: the presence of a cognitive and emotional mental state of impasse in patients at the beginning of the rehabilitation pathway; the curative value of the emotional alliance or "emotional contagion" relationship between healthcare provider and patient; the link between the patient's pathology and type of contact with his own body and emotions; analysis of the psychosocial variables for the prediction of possible cases of re-injury for patients who have undergone or are afraid to undergo reconstruction of the anterior cruciate ligament (ACL). Although this approach is still in the experimental stage, the scores of the administered tests show the possibility of integrating quantitative and qualitative tools to investigate and develop a patient's physical, mental and emotional resources during the course of his rehabilitation. Furthermore, it seems possible to identify many elements characterizing patients likely to undergo episodes of re-injury or to withdraw totally from sporting activity. In particular, such patients are competitive athletes, who fear or have previously undergone ACL reconstruction. The theories referred to (the transactional analysis theory, self-determination theory) and the tools used demonstrate the usefulness of continuing this research in order to build a shared coaching model treatment aimed at all patients, sportspeople or otherwise, which is not only physical but also emotional, cognitive and

  4. The Entrepreneurial Orientation-Dominant Logic-Performance Relationship in New Ventures: an Exploratory Quantitative Study

    Directory of Open Access Journals (Sweden)

    Francesc Solé Parellada

    2012-05-01

    Full Text Available Entrepreneurial Orientation (EO has received substantial conceptual and empirical attention, representing one ofthe few areas in entrepreneurship research in which a cumulative body of knowledge is developing. Nonetheless,an important message from past research is that simply examining the direct effect of EO on firm performanceprovides an incomplete picture, especially in the case of new ventures. This study examined the influence ofDominant Logic (DL on the relationship between EO and firm performance. Results based on a sample of 149new manufacturing ventures indicated that DL mediates the EO-performance relationship, and risk taking,aggressiveness and innovativeness had the highest correlations with the internal and external conceptualizationof DL. The empirical evidence suggests that new ventures must foster DL implementing appropriate strategicprocesses in order to maximize the effect of EO on performance.

  5. Quantitative assessment of the relationships among ecological, morphological and aesthetic values in a river rehabilitation initiative.

    Science.gov (United States)

    McCormick, Ashlee; Fisher, Karen; Brierley, Gary

    2015-04-15

    Promoting community support in rehabilitation efforts through incorporation of aesthetic considerations is an important component of environmental management. This research utilised a small-scale survey methodology to explore relationships among the ecological and morphological goals of scientists and the aesthetic goals of the public using the Twin Streams Catchment, Auckland, New Zealand, as a case study. Analyses using a linear model and a generalised linear mixed model showed statistically significant relationships between perceived naturalness of landscapes and their aesthetic ratings, and among ratings of perceived naturalness and ecological integrity and morphological condition. Expert measures of health and the aesthetic evaluations of the public were well aligned, indicating public preferences for landscapes of high ecological integrity with good morphological condition. Further analysis revealed participants used 'cues to care' to rate naturalness. This suggests that environmental education endeavours could further align values with these cues in efforts to enhance approaches to landscape sustainability.

  6. Relationships between quantitative vitrinite fluorescence and the chemistry and industrial properties of West Coast coals

    Energy Technology Data Exchange (ETDEWEB)

    Newman, J. [University of Canterbury, Christchurch (New Zealand). Geology Dept.

    1995-12-31

    Quantitative measurement of vitrinite fluorescence for West Cost coals supports previous suggestions that the technique has potential to clarify controls on the coking and other industrial behaviour of high rank New Zealand coals, and to assist prediction of properties such as fluidity. New data also confirm that vitrinite fluorescence correlates well with indicators of petroleum source potential, such as Rock-eval analysis. Data obtained for outcrop and conventionally stored drill core samples are compared with measurements previously made on similar coals immediately after drilling. Initial results suggest that although the fluorescence intensity of recently drilled coal declines rapidly at first, an equilibrium is eventually reached after which coals classed as unweathered by the usual criteria exhibit consistent type and rank related trends in vitrinite fluorescence intensity. 12 refs., 7 figs., 2 tabs.

  7. New quantitative classification of the anatomical relationship between impacted third molars and the inferior alveolar nerve.

    Science.gov (United States)

    Wang, Wei-Quan; Chen, Michael Y C; Huang, Heng-Li; Fuh, Lih-Jyh; Tsai, Ming-Tzu; Hsu, Jui-Ting

    2015-12-07

    Before extracting impacted lower third molars, dentists must first identify the spatial relationship between the inferior alveolar nerve (IAN) and an impacted lower third molar to prevent nerve injury from the extraction. Nevertheless, the current method for describing the spatial relationship between the IAN and an impacted lower third molar is deficient. Therefore, the objectives of this study were to: (1) evaluate the relative position between impacted lower third molars and the IAN; and (2) investigate the relative position between impacted lower third molars and the IAN by using a cylindrical coordinate system. From the radiology department's database, we selected computed tomography images of 137 lower third molars (from 75 patients) requiring removal and applied a Cartesian coordinate system by using Mimics, a medical imaging software application, to measure the distribution between impacted mandibular third molars and the IAN. In addition, the orientation of the lower third molar to the IAN was also measured, but by using a cylindrical coordinate system with the IAN as the origin. According to the Cartesian coordinate system, most of the IAN runs through the inferior side of the third molar (78.6 %), followed by the lingual side (11.8 %), and the buccal side (8.9 %); only 0.7 % is positioned between the roots. Unlike the Cartesian coordinate system, the cylindrical coordinate system clearly identified the relative position, r and θ, between the IAN and lower third molar. Using the cylindrical coordinate system to present the relationship between the IAN and lower third molar as (r, θ) might provide clinical practitioners with a more explicit and objective description of the relative position of both sites. However, comprehensive research and cautious application of this system remain necessary.

  8. Quantitative Relationship Between Land Use and Phosphorus Discharge in Subtropical Hilly Regions of China

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    The increase of phosphorus concentration is a crucial factor causing the eutrophication of water body,while land use has an important impact on agricultural non-point sources (NPS) phosphorus discharge. Sevensites controlling the water in four sub-watersheds and the main exit of the Meicun Watershed of XuanchengCounty, Anhui Province, were investigated by dynamic monitoring of stream water and nutrient discharge,integrating interpretation of aerial image and GIS analysis to find out how the land use affects phosphorusloss with stream water in typical agriculture-forest watershed in subtropical China. These monitored sitesare different in structure of land use. Phosphorus concentration of the stream water was analyzed everyweek and at the next day of rainfall. The velocity of flow was measured by kinemometer to calculatethe runoff flux and phosphorus discharge. The results showed that the runoff flux and the discharges ofdissolved phosphorus (DP), particle-associated phosphorus (PAP) and total phosphorus (TP) had significantexponential relationships with the area percentages of forest, pond and paddy field. There existed a significantlinear relationship between the TP and PAP concentrations in stream water and the area percentages of forest,pond and paddy field, and the discharge of PAP was also significantly linearly correlated with the dischargeof suspended soil particles. There was a logarithmic linear relationship between DP and PAP discharges. Thestudy indicated that the adjustment of land use patterns and construction of ecologically sound landscapewould be an important measure to reduce the runoff discharge of phosphorus. The results would be veryuseful in building the best management practices (BMPs) of agricultural watershed in subtropics.

  9. Quantitative Structure-Activity Relationships in the Lithium and Sodium Affinities of n-Alkyl Fluorides

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    B3LYP/6-31+g (d, p) method was used to calculate the lithium and sodium affinities of n-alkyl fluoride. These affinities were found to obey the Holmes relationship, i.e. they correlate linearly with the quotient n/(n+1), where n is the number of carbon atoms in the alkyl chain. From the correlation the limiting values of lithium and sodium affinities for very long alkyl chain were predicted to be -153.3 kJ/mol and -108.4 kJ/mol, respectively.

  10. Quantitative Structure—Activity Relationships in the Lithium and Sodium Affinities of n—Alkyl Fluorides

    Institute of Scientific and Technical Information of China (English)

    KeChunZHANG; JianMiaoFAN; 等

    2002-01-01

    B3L YP/6-31+g(d,p)method was used to calculate the lithium and sodium affinities of n-alkyl fluoride. These affinities were found to obey the Holmes relationship, i.e.they correlate linearly with the quotient n/(n+1), where n is the number of carbon atoms in the alkyl chain. From the correlation the limiting values of lithium and sodium affinities for very long alkyl chain were predicted to be-153.3kJ/mol and -108.4kJ/mol,respectively.

  11. A Quantitative Relationship between Signal Detection in Attention and Approach/Avoidance Behavior

    Science.gov (United States)

    Viswanathan, Vijay; Sheppard, John P.; Kim, Byoung W.; Plantz, Christopher L.; Ying, Hao; Lee, Myung J.; Raman, Kalyan; Mulhern, Frank J.; Block, Martin P.; Calder, Bobby; Lee, Sang; Mortensen, Dale T.; Blood, Anne J.; Breiter, Hans C.

    2017-01-01

    This study examines how the domains of reward and attention, which are often studied as independent processes, in fact interact at a systems level. We operationalize divided attention with a continuous performance task and variables from signal detection theory (SDT), and reward/aversion with a keypress task measuring approach/avoidance in the framework of relative preference theory (RPT). Independent experiments with the same subjects showed a significant association between one SDT and two RPT variables, visualized as a three-dimensional structure. Holding one of these three variables constant, further showed a significant relationship between a loss aversion-like metric from the approach/avoidance task, and the response bias observed during the divided attention task. These results indicate that a more liberal response bias under signal detection (i.e., a higher tolerance for noise, resulting in a greater proportion of false alarms) is associated with higher “loss aversion.” Furthermore, our functional model suggests a mechanism for processing constraints with divided attention and reward/aversion. Together, our results argue for a systematic relationship between divided attention and reward/aversion processing in humans. PMID:28270776

  12. A Quantitative Relationship between Signal Detection in Attention and Approach/Avoidance Behavior.

    Science.gov (United States)

    Viswanathan, Vijay; Sheppard, John P; Kim, Byoung W; Plantz, Christopher L; Ying, Hao; Lee, Myung J; Raman, Kalyan; Mulhern, Frank J; Block, Martin P; Calder, Bobby; Lee, Sang; Mortensen, Dale T; Blood, Anne J; Breiter, Hans C

    2017-01-01

    This study examines how the domains of reward and attention, which are often studied as independent processes, in fact interact at a systems level. We operationalize divided attention with a continuous performance task and variables from signal detection theory (SDT), and reward/aversion with a keypress task measuring approach/avoidance in the framework of relative preference theory (RPT). Independent experiments with the same subjects showed a significant association between one SDT and two RPT variables, visualized as a three-dimensional structure. Holding one of these three variables constant, further showed a significant relationship between a loss aversion-like metric from the approach/avoidance task, and the response bias observed during the divided attention task. These results indicate that a more liberal response bias under signal detection (i.e., a higher tolerance for noise, resulting in a greater proportion of false alarms) is associated with higher "loss aversion." Furthermore, our functional model suggests a mechanism for processing constraints with divided attention and reward/aversion. Together, our results argue for a systematic relationship between divided attention and reward/aversion processing in humans.

  13. A quantitative study of subsurface cisterns and their relationships in normal and axotomized hypoglossal neurones.

    Science.gov (United States)

    Sumner, B E

    1975-01-01

    A quantitative ultrastructural survey was made of subsurface cisterns and their association with overlying structures in the left hypoglossal nucleus of normal rats, and rats which had received left hypoglossal axotomies 7-84 days previously. Subsurface cisterns in normal rats occurred in some hypoglossal neurones, and, sporadically, in proximal dendrites. They were mostly subsynaptic, and often associated with Nissl substance; From 7-14 days postoperatively, when many somatic boutons temporarily lost contact with the perikaryal surface, and were replaced by a microglial sheath, the percentage of perikaryon with underlying cistern was significantly reduced. The Nissl substance was also dispersed at this stage, and not restored until 28 days postoperatively. At 21 days normal percentages of subsurface cistern were restored, but the cisterns were now mostly subastrocytic, an astrocytic sheath having replaced the microglial sheath. From 63 days onwards the cisterns were mostly subsynaptic again as boutons returned to the regenerating perikarya and the temporary astrocytic sheath disappeared. It is suggested that subsurface cisterns might alter the overlying perikaryal surface in some way during neuronal regeneration, causing certain boutons to adhere there.

  14. Quantitative Structure-retention Relationship Study of Polychlorinated Dibenzothiophenes by Molecular Electronegativity Distance Vector(MEDV)

    Institute of Scientific and Technical Information of China (English)

    LI Mei-Ping; ZHANG Sheng-Wan; CHEN Ting

    2012-01-01

    Polychlorinated dibenzothiophenes(PCDTs) are classified as persistent organic pollutants in the environment,so the analysis of PCDTs by their gas chromatographic behaviors is of great significance.Quantitative structure-retention relationship(QSRR) analysis is a useful technique capable of relating chromatographic retention time to the molecular structure.In this paper,a QSRR study of 37 PCDTs was carried out by using molecular electronegativity distance vector(MEDV) descriptors and multiple linear regression(MLR) and partial least-squares regression(PLS) methods.The correlation coefficient R of established MLR,PLS models,leave-one-out(LOO) cross-validation(CV),Q2ext were 0.9951,0.9942,0.9839(MLR) and 0.9925,0.9915,0.9833(PLS),respectively.Results showed that the model exhibited excellent estimate capability for internal sample set and good predictive capability for external sample set.By using MEDV descriptors,the QSRR model can provide a simple and rapid way to predict the gas-chromatographic retention indices of polychlorinated dibenzothiophenes in conditions of lacking standard samples or poor experimental conditions.

  15. Some quantitative relationships between leaf area index and canopy nitrogen content and distribution.

    Science.gov (United States)

    Yin, Xinyou; Lantinga, Egvert A; Schapendonk, Ad H C M; Zhong, Xuhua

    2003-06-01

    In a previous study (Yin et al. 2000. Annals of Botany 85: 579-585), a generic logarithmic equation for leaf area index (L) in relation to canopy nitrogen content (N) was developed: L=(1/ktn)1n(1+ktnN/nb). The equation has two parameters: the minimum leaf nitrogen required to support photosynthesis (nb), and the leaf nitrogen extinction coefficient (ktn). Relative to nb, there is less information in the literature regarding the variation of ktn. We therefore derived an equation to theoretically estimate the value of ktn. The predicted profile of leaf nitrogen in a canopy using this theoretically estimated value of ktn is slightly more uniform than the profile predicted by the optimum nitrogen distribution that maximizes canopy photosynthesis. Relative to the optimum profile, the predicted profile is somewhat closer to the observed one. Based on the L-N logarithmic equation and the theoretical ktn value, we further quantified early leaf area development of a canopy in relation to nitrogen using simulation analysis. In general, there are two types of relations between L and N, which hold for canopies at different developmental phases. For a fully developed canopy where the lowest leaves are senescing due to nitrogen shortage, the relationship between L and N is described well by the logarithmic model above. For a young, unclosed canopy (i.e. L < 1.0), the relation between L and N is nearly linear. This linearity is virtually the special case of the logarithmic model when applied to a young canopy where its total nitrogen content approaches zero and the amount of nitrogen in its lowest leaves is well above nb. The expected patterns of the L-N relationship are discussed for the phase of transition from young to fully developed canopies.

  16. The structural properties of sustainable, continuous change

    DEFF Research Database (Denmark)

    Håkonsson, Dorthe Døjbak; Klaas, Johann Peter; Carroll, Timothy

    2013-01-01

    Recent studies show that the relationship between structure and inertia in changing environments may be more complex than previously held and that the theoretical logics tying inertia with flexibility and efficiency remain incomplete. Using a computational model, this article aims to clarify this...... inertia. These are important insights, because they suggest that with the right design, organizations may be both more flexible and reliable than commonly believed....

  17. Structure - property relations of high-temperature composite polymer matrices

    Energy Technology Data Exchange (ETDEWEB)

    Morgan, R.J.; Jurek, R.J.; Larive, D.E. [Michigan Molecular Institute, Midland, MI (United States); Tung, C.M. [Northrop Corp., Hawthorne, CA (United States); Donnellan, T. [Naval Air Development Center, Warminster, PA (United States)

    1993-12-31

    The structure-deformation-failure mode-mechanical property relations of high-temperature thermoplastic polyimide and thermoset bismaleimide (BMI) polymeric matrices and their composites will be discussed. In the case of polyimides, the effects of test temperature, thermal history, strain rate, type of filler, and filler volume fraction on structure - property relations will be discussed. For BMIs we report systematic Fourier transform infrared spectroscopy and differential scanning calorimetry studies of the cure reactions as a function of chemical composition and time - temperature cure conditions and then describe the resultant cross-linked network structure based on our understanding of the cure reactions. The optimization of the BMI matrix toughness will be considered in terms of network structure and process-induced matrix microcracking. We also describe optimization of composite prepreg, lamination and postcure conditions based on cure kinetics, and their relationship to the BMI viscosity-time-temperature profiles. The critical processing-performance limitations of high-temperature polymer matrices will be critically discussed, and toughening approaches to address these limitations, such as toughness over a wide temperature range, will be presented. 7 refs., 2 figs., 1 tab.

  18. A quantitative structure-activity relationship study of anti-HIV activity of substituted HEPT using nonlinear models.

    Science.gov (United States)

    Noorizadeh, Hadi; Sajjadifar, Sami; Farmany, Abbas

    2013-01-01

    We performed studies on extended series of 79 HEPT ligands (1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine), inhibitors of HIV reverse-transcriptase with anti-HIV biological activity, using quantitative structure-activity relationship (QSAR) methods that imply analysis of correlations and representation of models. A suitable set of molecular descriptors was calculated, and the genetic algorithm was employed to select those descriptors which resulted in the best-fit models. The kernel partial least square and Levenberg-Marquardt artificial neural network were utilized to construct the nonlinear QSAR models. The proposed methods will be of great significance in this research, and would be expected to apply to other similar research fields.

  19. Quantitative structure-retention relationship studies for organic pollutants in textile wastewaters and landfill leachate in LC-APCI-MS

    Directory of Open Access Journals (Sweden)

    Kamyar Arman

    2013-06-01

    Full Text Available A quantitative structure-retention relation (QSRR study was conducted on the retention times of organic pollutants in textile wastewaters and landfill leachate which obtained by liquid chromatography-reversed phase-atmospheric pressure chemical ionisation-mass spectrometry (LC-APCI-MS. The genetic algorithm was used as descriptor selection and model development method. Modeling of the relationship between selected molecular descriptors and retention time was achieved by linear (partial least square; PLS and nonlinear (Levenberg-Marquardt artificial neural network; L-M ANN methods. Linear and nonlinear methods resulted in accurate prediction whereas more accurate results were obtained by L-M ANN model. This is the first research on the QSRR of the organic pollutants in textile wastewaters and landfill leachate against the retention time.

  20. A Quantitative Property-Property Relationship for the Internal Diffusion Coefficients of Organic Compounds in Solid Materials

    DEFF Research Database (Denmark)

    Huang, Lei; Fantke, Peter; Jolliet, Olivier

    2017-01-01

    Indoor releases of organic chemicals encapsulated in solid materials are major contributors to human exposures and are directly related to the internal diffusion coefficient in solid materials. Existing correlations to estimate the diffusion coefficient are only valid for a limited number...... of chemical-material combinations. This paper develops and evaluates a quantitative property-property relationship (QPPR) to predict diffusion coefficients for a wide range of organic chemicals and materials. We first compiled a training dataset of 1103 measured diffusion coefficients for 158 chemicals in 32...... consolidated material types. Following a detailed analysis of the temperature influence, we developed a multiple linear regression model to predict diffusion coefficients as a function of chemical molecular weight (MW), temperature, and material type (adjusted R2 of 0.93). The internal validations showed...

  1. Relationship between quantitative measurement of Porphyromonas gingivalis on dental plaque with periodontal status of patients with coronary heart disease

    Science.gov (United States)

    Dwiyanti, Stephani; Soeroso, Yuniarti; Sunarto, Hari; Radi, Basuni

    2017-02-01

    Coronary heart disease is a narrowing of coronary artery due to plaque build-up. [1] Chronic periodontitis increases risk of cardiovascular disease. P.gingivalis is linked to both diseases. Objective: to analyse quantitative difference of P.gingivalis on dental plaque and its relationship with periodontal status of CHD patient and control. Methods: Periodontal status of 66 CHD patient and 40 control was checked. Subgingival plaque was isolated and P.gingivalis was measured using real-time PCR. Result: P.gingivalis of CHD patient differs from control. P.gingivalis is linked to pocket depth of CHD patient. Conclusion: P.gingivalis count of CHD patient is higher than control. P.gingivalis count is not linked to any periodontal status, except for pocket depth of CHD patient.

  2. Chromanyl-isoxazolidines as Antibacterial agents: Synthesis, Biological Evaluation, Quantitative Structure Activity Relationship, and Molecular Docking Studies.

    Science.gov (United States)

    Singh, Gagandeep; Sharma, Anuradha; Kaur, Harpreet; Ishar, Mohan Paul S

    2016-02-01

    Regio- and stereoselective 1,3-dipolar cycloadditions of C-(chrom-4-one-3-yl)-N-phenylnitrones (N) with different mono-substituted, disubstituted, and cyclic dipolarophiles were carried out to obtain substituted N-phenyl-3'-(chrom-4-one-3-yl)-isoxazolidines (1-40). All the synthesized compounds were assayed for their in vitro antibacterial activity and display significant inhibitory potential; in particular, compound 32 exhibited good inhibitory activity against Salmonella typhymurium-1 & Salmonella typhymurium-2 with minimum inhibitory concentration value of 1.56 μg/mL and also showed good potential against methicillin-resistant Staphylococcus aureus with minimum inhibitory concentration 3.12 μg/mL. Quantitative structure activity relationship investigations with stepwise multiple linear regression analysis and docking simulation studies have been performed for validation of the observed antibacterial potential of the investigated compounds for determination of the most important parameters regulating antibacterial activities.

  3. Screening of 397 chemicals and development of a quantitative structure-activity relationship model for androgen receptor antagonism

    DEFF Research Database (Denmark)

    Vinggaard, Annemarie; Niemelä, Jay Russell; Wedebye, Eva Bay;

    2008-01-01

    We have screened 397 chemicals for human androgen receptor (AR) antagonism by a sensitive reporter gene assay to generate data for the development of a quantitative structure-activity relationship (QSAR) model. A total of 523 chemicals comprising data on 292 chemicals from our laboratory and data...... by the synthetic androgen R1881. The MultiCASE expert system was used to construct a QSAR model for AR antagonizing potential. A "5 Times, 2-Fold 50% Cross Validation" of the model showed a sensitivity of 64%, a specificity of 84%, and a concordance of 76%. Data for 102 chemicals were generated for an external...... validation of the model resulting in a sensitivity of 57%, a specificity of 98%, and a concordance of 92% of the model. The model was run on a set of 176103 chemicals, and 47% were within the domain of the model. Approximately 8% of chemicals was predicted active for AR antagonism. We conclude...

  4. Estimating the persistence of organic contaminants in indirect potable reuse systems using quantitative structure activity relationship (QSAR).

    Science.gov (United States)

    Lim, Seung Joo; Fox, Peter

    2012-09-01

    Predictions from the quantitative structure activity relationship (QSAR) model EPI Suite were modified to estimate the persistence of organic contaminants in indirect potable reuse systems. The modified prediction included the effects of sorption, biodegradation, and oxidation that may occur during sub-surface transport. A retardation factor was used to simulate the mobility of adsorbed compounds during sub-surface transport to a recovery well. A set of compounds with measured persistent properties during sub-surface transport was used to validate the results of the modifications to the predictions of EPI Suite. A comparison of the predicted values and measured values was done and the residual sum of the squares showed the importance of including oxidation and sorption. Sorption was the most important factor to include in predicting the fates of organic chemicals in the sub-surface environment.

  5. [A new SVRDF 3D-descriptor of amino acids and its application to peptide quantitative structure activity relationship].

    Science.gov (United States)

    Tong, Jian-Bo; Zhang, Sheng-Wan; Cheng, Su-Li; Li, Gai-Xian

    2007-01-01

    To establish a new amino acid structure descriptor that can be applied to polypeptide quantitative structure activity relationship (QSAR) studies, a new descriptor, SVRDF, was derived from a principal components analysis of a matrix of 150 radial distribution function index of amino acids. The scale was then applied in three panels of peptide QSAR that were molded by partial least squares regression. The obtained models with the correlation coefficients (R2(cum)), cross-validation correlation coefficients (Q2(cum)) were 0.766 and 0.724 for 48 bitter tasting dipeptides; 0.941 and 0.811 for 21 oxytocin analogues; 0.996 and 0.919 for 20 thromboplastin inhibitors. Satisfactory results showed that information related to biological activity can be systemically expressed by SVRDF scales, which may be an useful structural expression methodology for the study of peptides QSAR.

  6. Holographic quantitative structure-activity relationship for prediction acute toxicity of benzene derivatives to the guppy(poecilia reticulata)

    Institute of Scientific and Technical Information of China (English)

    HUANG Hong; WANG Xiao-dong; DAI Xuan-li; YU Ya-juan; WANG Lian-sheng

    2004-01-01

    Holographic quantitative structure-activity relationship(HQSAR) is an emerging QSAR technique with the combined application of molecular hologram, which encoded the frequency of occurrence of various molecular fragment types, and the subsequent partial least squares(PLS) regression analysis. In this paper, the acute toxicity data to the guppy(poecilia reticulata) for a series of 56 substituted benzenes, phenols, aromatic amines and nitro-aromatics were subjected and this resulted in a model with a high predictive ability. The influence of fragment size and fragment distinction parameters on the quality of HQSAR model was investigated. The robustness and predictive ability of the model were also validated by leave-one-out (LOO) cross-validation procedure and external testing data set.

  7. Semisynthesis and quantitative structure-activity relationship (QSAR) study of some cholesterol-based hydrazone derivatives as insecticidal agents.

    Science.gov (United States)

    Yang, Chun; Shao, Yonghua; Zhi, Xiaoyan; Huan, Qu; Yu, Xiang; Yao, Xiaojun; Xu, Hui

    2013-09-01

    In continuation of our program aimed at the discovery and development of natural-product-based insecticidal agents, four series of novel cholesterol-based hydrazone derivatives were synthesized, and their insecticidal activity was tested against the pre-third-instar larvae of oriental armyworm, Mythimna separata (Walker) in vivo at 1mg/mL. All the derivatives showed the better insecticidal activity than their precursor cholesterol. Quantitative structure-activity relationship (QSAR) model demonstrated that six descriptors such as RDF085v, Mor06u, Mor11u, Dv, HATS0v and H-046, are likely to influence the insecticidal activity of these compounds. Among them, two important ones are the Mor06u and RDF085v.

  8. Quantitative X-ray CT analysis of calcification of the abdominal aorta and its relationship to obesity

    Energy Technology Data Exchange (ETDEWEB)

    Shinagawa, Toshio; Hiraiwa, Yoshio; Mizuno, Seio; Kusunoki, Norio; Nitta, Yu; Matsubara, Takao; Iwainaka, Yoichi; Konishi, Hideo (Toyama Red Cross Hospital (Japan))

    1992-04-01

    Quantitative analysis of abdominal aorta calcification by X-ray CT is useful method for non-invasive diagnosis of atherosclerosis. We recently examined the relationship between the X-ray CT measurement of abdominal aorta calcification and the degree of obesity. For this purpose, the body mass index (BMI) and the subcutaneous fat thickness (determined by X-ray CT at the umbilical level) were analyzed in relation to the abdominal aorta calcification index (ACI) in 845 patients (453 males and 392 females aged 40-79 years). Patients with BMI under 20 were classified as 'lean', those with BMI between 20-26 as 'normal' and those with BMI over 26 as 'obese'. 1. Among males, the ACI was highest in lean individuals and lowest in obese individuals. The difference in ACI between lean and obese males was significant in the middle aged group (40-65 years). Among females, no relationship was observed between the degree of obesity and ACI. 2. Among males, ACI was higher in individuals with low subcutaneous fat thickness and lower in individuals with greater subcutaneous fat thickness. The difference was significant in the middle aged group. Among females, no relationship was observed between the two parameters. 3. When the visceral fat to subcutaneous fat ratio (V/S) in 85 males and females aged 60-69 years was analyzed in relation to ACI, ACI tended to decrease as the V/S increased, in both males and females. 4. Relationships between BMI and subcutaneous fat thickness, between BMI and lipids and between lipids and ACI were also analyzed. (author).

  9. Evaluation of the Relationship Between Quantitative Ultrasound Parameters and Pain and Demographic Features in Pre and Postmenopausal Women

    Directory of Open Access Journals (Sweden)

    Erdal Yücel

    2015-12-01

    Full Text Available Osteoporosis is a systemic metabolic disease which is characterized by low bone mass and microarchitectural damage of bone tissue resulting in increased bone fragility. History, physical examination, laboratory investigations and different imaging technics are used in diagnosis of osteoporosis. Quantitative ultrasound (QUS is an alternative method for diagnosis of osteoporosis and evaluation of fracture risk. In this study we aimed to evaluate the association between quantitative ultrasound values and pain and demographic features in pre- and postmenopausal women. One hundred voluntary women aged over 40 years who were admitted to hospital in one day were included. Eight of these were excluded for different reasons. Demographic features and pain parameters were inquired. Quantitative ultrasound evaluation was performed with Hologic Sahara Clinical Bone Sonometer equipment. Speed of sound (SOS and broadband ultrasound attenuation (BUA values and stiffness parameters were used for evaluation. Twenty four (26.1% of the objects were premenopausal and 68 (73.9% were postmenopausal. 24 (100% of premenopausal objects and 57 (% 83.8 of postmenopausal objects had pain (p=0.061. In evaluation with QUS, mean BUA values were 67.9 ± 13.5 in premenopausal and 60.0 ± 15.8 in postmenopausal women (p=0.026. Mean stiffness values were found 91.2 ± 13.6 in premenopausal and 80.1 ± 17.6 in postmenopausal women (p=0.013. In all of the subjects, QUS parameters were found negatively corraleted with age, while no relationship was found with occupation, education level, body mass index (BMI and pain. Consequently, we found negative correlation between age and QUS parameters, but for other demographic features there was no correlation. This study will be more sensitive and specific if performed on more patients and supported by other measurement methods.

  10. Three-dimensional quantitative structure-permeability relationship analysis for a series of inhibitors of rhinovirus replication.

    Science.gov (United States)

    Ekins, S; Durst, G L; Stratford, R E; Thorner, D A; Lewis, R; Loncharich, R J; Wikel, J H

    2001-01-01

    Multiple three-dimensional quantitative structure-activity relationship (3D-QSAR) approaches were applied to predicting passive Caco-2 permeability for a series of 28 inhibitors of rhinovirus replication. Catalyst, genetic function approximation (GFA) with MS-WHIM descriptors, CoMFA, and VolSurf were all used for generating 3D-quantitative structure permeability relationships utilizing a training set of 19 molecules. Each of these approaches was then compared using a test set of nine molecules not present in the training set. Statistical parameters for the test set predictions (r(2) and leave-one-out q(2)) were used to compare the models. It was found that the Catalyst pharmacophore model was the most predictive (test set of predicted versus observed permeability, r(2) = 0.94). This model consisted of a hydrogen bond acceptor, hydrogen bond donor, and ring aromatic feature with a training set correlation of r(2) = 0.83. The CoMFA model consisted of three components with an r(2) value of 0.96 and produced good predictions for the test set (r(2) = 0.84). VolSurf resulted in an r(2) value of 0.76 and good predictions for the test set (r(2) = 0.83). Test set predictions with GFA/WHIM descriptors (r(2) = 0.46) were inferior when compared with the Catalyst, CoMFA, and VolSurf model predictions in this evaluation. In summary it would appear that the 3D techniques have considerable value in predicting passive permeability for a congeneric series of molecules, representing a valuable asset for drug discovery.

  11. Quantitative relationships between patch test reactivity and use test reactivity: an overview.

    Science.gov (United States)

    Zaghi, Danny; Maibach, Howard I

    2008-01-01

    Use tests such as the provocative use test (PUT) or repeated open application test (ROAT) have been created to better understand the clinical significance of patch test results. It has been suggested that since these tests typically utilize only one substance at a time and avoid occlusion, they minimize the occurrence of irritation and false positives and, thus, are more reflective of real-life exposure to an allergen. In this analysis, we compare and analyze different studies comparing patch test and use test reactivity. With regard to colophony, cinnamic aldehyde, methyldibromo glutaronitrile, 5-chloro-2-methyl-4-isothiazolin-3-one and 2-methyl-4-isothiazolin-3-one, and isoeugenol, increased patch test sensitivity resulted in increased use test sensitivity. However, this was not true for formaldehyde or chromium. The reason for the latter allergens' divergence from the trend is not yet understood. Additionally, we note the presence of an increasing slope in the relationship between use test reactivity and minimum eliciting concentration on patch testing for methyldibromo glutaronitrile. Expansion of databases relating serial dilution patch test reactivity and use test data should aid dermatologic management, public health policy, and an understanding of the complexity of allergic contact dermatitis in humans.

  12. Chemical composition and quantitative relationship between meteorological condition and fine particles in Beijing

    Institute of Scientific and Technical Information of China (English)

    WANG Jing-li; ZHANG Yuan-hang; SHAO Min; Liu Xu-lin; ZENG Li-min; CHENG Cong-lan; XU Xiao-feng

    2004-01-01

    The recent year's monitor results of Beijing indicated that the pollution level of fine particles PM2.5 showed an increasing trend. To understand pollution characteristics of PM2.5 and its relationship with the meteorological conditions in Beijing, a one-year monitoring of PM2.5 mass concentration and correspondent meteorological parameters was performed in Beijing in 2001. The PM2.5 levels in Beijing were very high, the annual average PM2.5 concentration in 2001 was 7 times of the National Ambient Air Quality Standards proposed by US EPA. The major chemical compositions were organics, sulfate, crustals and nitrate. It was found that the mass concentrations of PM2.5 were influenced by meteorological conditions. The correlation between the mass concentrations of PM2.5 and the relative humidity was found. And the correlation became closer at higher relative humidity. And the mass concentrations of PM2.5 were negtive-correlated to wind speeds, but the correlation between the mass concentration of PM2.5 and wind speed was not good at stronger wind.

  13. Hologram quantitative structure activity relationship, docking, and molecular dynamics studies of inhibitors for CXCR4.

    Science.gov (United States)

    Zhang, Chongqian; Du, Chunmiao; Feng, Zhiwei; Zhu, Jingyu; Li, Youyong

    2015-02-01

    CXCR4 plays a crucial role as a co-receptor with CCR5 for HIV-1 anchoring to mammalian cell membrane and is implicated in cancer metastasis and inflammation. In the current work, we study the relationship of structure and activity of AMD11070 derivatives and other inhibitors of CXCR4 using HQSAR, docking and molecular dynamics (MD) simulations. We obtain an HQSAR model (q(2) = 0.779), and the HQSAR result illustrates that AMD11070 shows a high antiretroviral activity. As HQSAR only provides 2D information, we perform docking and MD to study the interaction of It1t, AMD3100, and AMD3465 with CXCR4. Our results illustrate that the binding are affected by two crucial residues Asp97 and Glu288. The butyl amine moiety of AMD11070 contributes to its high antiretroviral activity. Without a butyl amine moiety, (2,7a-Dihydro-1H-benzoimidazol-2-ylmethyl)-methyl-(5,6,7,8-tetrahydro-quinolin-8-yl)-amine (compound 5a) shows low antiretroviral activity. Our results provide structural details about the interactions between the inhibitors and CXCR4, which are useful for rational drug design of CXCR4.

  14. Quantitative Structure-activity Relationships for Anaerobic Biodegradation of Substituted Azobenzenes

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xiao-yi; ZHU Huai-wu; LUO Shi-xia; WANG Zheng-wu; XIAO Han

    2004-01-01

    The degradation rates of the azo-bonds of a series of substituted azobenzenes caused by anaerobic sludge digestion were determined by measuring the biggest change of the absorption peak area of the UV-Vis spectra of the anaerobic sludge system before and after degradation. The electronic structure of the molecules was calculated by using the quantum chemistry semiempirical method AM1. The research on the correlation between the biodegradability of the azo-bond and the molecular structure descriptors has led to the following results. (1) There is an obvious relationship between the degradation rate D and the difference Δqπ in π-charge density of the azo-bond. (2) The different substituents in the molecules result in a wave pattern of π-charge distribution and the increasing of the flowability of π-electron. A good flowability of the π-charge favors the reduction between electron contributing azo groups. (3) The effect of the substituents on the π-electron system depends on the electromerization of the substituents in combination with the conjugated systems.

  15. A Combined Quantitative Structure-Activity Relationship Research of Quinolinone Derivatives as Androgen Receptor Antagonists.

    Science.gov (United States)

    Wang, Yuwei; Bai, Fang; Cao, Hong; Li, Jiazhong; Liu, Huanxiang; Gramatica, Paola

    2015-01-01

    Antiandrogens bicalutamide, flutamide and enzalutamide etc. have been used in clinical trials to treat prostate cancer by binding to and antagonizing androgen receptor (AR). Although initially effective, the drug resistance problem will emerge eventually, which results in a high medical need for novel AR antagonist exploitation. Here in this work, to facilitate the rational design of novel AR antagonists, we studied the structure-activity relationships of a series of 2-quinolinone derivatives and investigated the structural requirements for their antiandrogenic activities. Different modeling methods, including 2D MLR, 3D CoMFA and CoMSIA, were implemented to evolve QSAR models. All these models, thoroughly validated, demonstrated satisfactory results especially for the good predictive abilities. The contour maps from 3D CoMFA and CoMSIA models provide visualized explanation of key structural characteristics relevant to the antiandrogenic activities, which is summarized to a position-specific conclusion at the end. The obtained results from this research are practically useful for rational design and screening of promising chemicals with high antiandrogenic activities.

  16. Quantitative relationships between vegetation and several pollen taxa in surface soil from North China

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    According to the vegetation investigation and pollen analysis of surface samples sampled along a precipitation gradient of the Northeast China Transect (NECT), several pollen taxa, including Pinus, Betula, Quercus, Tilia, Acer, Ulmus, Artemisia, Chenopodiaceae, Gramineae and Cyperaceae, were chosen to make the regression and correlation analyses. The results indicated that there exists a close relationship between vegetation and pollen taxa in surface samples. The regression parameters for ten taxa in the forests in the eastern part of NECT were different from those in the steppes in the western part. Pinus, Betula, Artemisia and Chenopodiaceae, which have large slope and y-intercept terms, were over-representative taxa. Acer, Gramineae and Cyperaceae, which have small slope and y-intercept terms, were under-representative taxa. Quercus, Tilia and Ulmus whose slope terms have negative correlation with y-intercept terms were equi-representative taxa. The pollen taxa with large slope or large y-intercept terms have small variability coefficients, implying that the slope and y-intercept terms for these pollen taxa are of high accuracy in the estimation of plant abundance from pollen frequencies.

  17. A Quantitative Analysis of the Relationship Between Radiation Therapy Use and Travel Time.

    Science.gov (United States)

    Liu, Emma; Santibáñez, Pablo; Puterman, Martin L; Weber, Leah; Ma, Xiang; Sauré, Antoine; Olivotto, Ivo A; Halperin, Ross; French, John; Tyldesley, Scott

    2015-11-01

    To model and quantify the relationship between radiation therapy (RT) use and travel time to RT services. Population-based registries and databases were used to identify both incident cancer patient and patients receiving RT within 1 year of diagnosis (RT1y) in British Columbia, Canada, between 1992 and 2011. The effects of age, gender, diagnosis year, income, prevailing wait time, and travel duration for RT on RT1y were assessed. Significant factors from univariate analyses were included in a multivariable logistic regression model. The shape of the travel time-RT1y curve was represented by generalized additive and segmented regression models. Analyses were conducted for breast, lung, and genitourinary cancer separately and for all cancer sites combined. After adjustment for age, gender, diagnosis year, income, and prevailing wait times, increasing travel time to the closest RT facility had a negative impact RT1y. The shape of the travel time-RT1y curve varied with cancer type. For breast cancer, the odds of RT1y were constant for the first 2 driving hours and decreased at 17% per hour thereafter. For lung cancer, the odds of RT1y decreased by 16% after 20 minutes and then decreased at 6% per hour. Genitourinary cancer RT1y was relatively independent of travel time. For all cancer sites combined, the odds of RT1y were constant within the first 2 driving hours and decreased at 7% per hour thereafter. Travel time to receive RT has a different impact on RT1y for different tumor sites. The results provide evidence-based insights for the configuration of catchment areas for new and existing cancer centers providing RT. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

  18. Strategy for reduced calibration sets to develop quantitative structure-retention relationships in high-performance liquid chromatography

    Energy Technology Data Exchange (ETDEWEB)

    Andries, Jan P.M. [University of Professional Education, Department of Life Sciences, P.O. Box 90116, 4800 RA Breda (Netherlands); Claessens, Henk A. [University of Professional Education, Department of Life Sciences, P.O. Box 90116, 4800 RA Breda (Netherlands); Eindhoven University of Technology, Department of Chemical Engineering and Chemistry, Laboratory of Polymer Chemistry, P.O. Box 513 (Helix, STW 1.35), 5600 MB Eindhoven (Netherlands); Heyden, Yvan Vander [Department of Analytical Chemistry and Pharmaceutical Technology, Vrije Universiteit Brussel-VUB, Laarbeeklaan 103, B-1090 Brussels (Belgium); Buydens, Lutgarde M.C., E-mail: L.Buydens@science.ru.nl [Institute for Molecules and Materials, Radboud University Nijmegen, Toernooiveld 1, 6525 ED Nijmegen (Netherlands)

    2009-10-12

    In high-performance liquid chromatography, quantitative structure-retention relationships (QSRRs) are applied to model the relation between chromatographic retention and quantities derived from molecular structure of analytes. Classically a substantial number of test analytes is used to build QSRR models. This makes their application laborious and time consuming. In this work a strategy is presented to build QSRR models based on selected reduced calibration sets. The analytes in the reduced calibration sets are selected from larger sets of analytes by applying the algorithm of Kennard and Stone on the molecular descriptors used in the QSRR concerned. The strategy was applied on three QSRR models of different complexity, relating logk{sub w} or log k with either: (i) log P, the n-octanol-water partition coefficient, (ii) calculated quantum chemical indices (QCI), or (iii) descriptors from the linear solvation energy relationship (LSER). Models were developed and validated for 76 reversed-phase high-performance liquid chromatography systems. From the results we can conclude that it is possible to develop log P models suitable for the future prediction of retentions with as few as seven analytes. For the QCI and LSER models we derived the rule that three selected analytes per descriptor are sufficient. Both the dependent variable space, formed by the retention values, and the independent variable space, formed by the descriptors, are covered well by the reduced calibration sets. Finally guidelines to construct small calibration sets are formulated.

  19. Progress and perspectives of quantitative structure-activity relationships used for ecological risk assessment of toxic organic compounds

    Institute of Scientific and Technical Information of China (English)

    CHEN JingWen; LI XueHua; YU HaiYing; WANG YaNan; QIAO XianLiang

    2008-01-01

    Structure-activity relationship (SAR) and quantitative structure-activity relationship (QSAR), collec-tively referred to as (Q)SARs, play an important role in ecological risk assessment (ERA) of organic chemicals. (Q)SARs can fill the data gap for physical-chemical, environmental behavioral and ecotoxicological parameters of organic compounds; they can decrease experimental expenses and reduce the extent of experimental testing (especially animal testing); they can also be used to assess the uncertainty of the experimental data. With the development for several decades, (Q)SARs in envi-ronmental sciences show three features: application orientation, multidisciplinary integration, and in-telligence. Progress of (Q)SAR technology for ERA of toxic organic compounds, including endpoint selection and mathematic methods for establishing simple, transparent, easily interpretable and portable (Q)SAR models, is reviewed. The recent development on defining application domains and diagnosing outliers is summarized. Model characterization with respect to goodness-of-fit, stability and predictive power is specially presented. The purpose of the review is to promote the development of (Q)SARs orientated to ERA of organic chemicals.

  20. Progress and perspectives of quantitative structure-activity relationships used for ecological risk assessment of toxic organic compounds

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Structure-activity relationship (SAR) and quantitative structure-activity relationship (QSAR), collec- tively referred to as (Q)SARs, play an important role in ecological risk assessment (ERA) of organic chemicals. (Q)SARs can fill the data gap for physical-chemical, environmental behavioral and ecotoxicological parameters of organic compounds; they can decrease experimental expenses and reduce the extent of experimental testing (especially animal testing); they can also be used to assess the uncertainty of the experimental data. With the development for several decades, (Q)SARs in envi- ronmental sciences show three features: application orientation, multidisciplinary integration, and in- telligence. Progress of (Q)SAR technology for ERA of toxic organic compounds, including endpoint selection and mathematic methods for establishing simple, transparent, easily interpretable and portable (Q)SAR models, is reviewed. The recent development on defining application domains and diagnosing outliers is summarized. Model characterization with respect to goodness-of-fit, stability and predictive power is specially presented. The purpose of the review is to promote the development of (Q)SARs orientated to ERA of organic chemicals.

  1. Quantitative structure-activity relationship of botanical sesquiterpenes: spatial and contact repellency to the yellow fever mosquito, Aedes aegypti.

    Science.gov (United States)

    Paluch, Gretchen; Grodnitzky, Justin; Bartholomay, Lyric; Coats, Joel

    2009-08-26

    The plant terpenoids encompass a diversity of structures and have many functional roles in nature, including protection against pest arthropods. Previous studies in this laboratory have identified naturally occurring sesquiterpenes contained in essential oils from two plants, amyris (Amyris balsamifera) and Siam-wood (Fokienia hodginsii), that are significantly repellent to a spectrum of arthropod pests. In efforts to further examine the biological activity of this class of compounds 12 of these plant-derived sesquiterpenes have been isolated, purified, and assayed for spatial and contact repellency against the yellow fever mosquito, Aedes aegypti . These data were used to develop quantitative structure-activity relationships that identified key properties of the sesquiterpene molecule, including electronic and structural parameters that were used to predict optimal repellent activity. There were notable similarities in the models developed for spatial repellency over five time points and for contact repellency. Vapor pressure was an important component of all repellency models. Initial levels of spatial repellency were also related to polarizability of the molecule and lowest unoccupied molecular orbital (LUMO) energy, whereas the equation for late spatial repellency was dependent on other electronic features, including Mulliken population and electrotopological state descriptors. The model identified for contact repellency was the best fit and most significant model in this analysis and showed a relationship with vapor pressure, Mulliken population, and total energy.

  2. Quantitative relationship between coronary vasodilator reserve assessed by {sup 82}Rb PET imaging and coronary artery stenosis severity

    Energy Technology Data Exchange (ETDEWEB)

    Anagnostopoulos, Constantinos [Brigham and Women' s Hospital, Division of Nuclear Medicine/PET, Boston, MA (United States); Royal Brompton Hospital, Department of Nuclear Medicine, London (United Kingdom); Brigham and Women' s Hospital, Harvard Medical School, London (United Kingdom); Almonacid, Alexandra; Popma, Jeffrey J. [Brigham and Women' s Hospital, Division of Cardiovascular Medicine, Department of Medicine, Boston, MA (United States); Brigham and Women' s Hospital, Harvard Medical School, London (United Kingdom); El Fakhri, Georges [Brigham and Women' s Hospital, Division of Nuclear Medicine/PET, Boston, MA (United States); Royal Brompton Hospital, Department of Cardiology, London (United Kingdom); Curillova, Zelmira; Dorbala, Sharmila; Di Carli, Marcelo F. [Brigham and Women' s Hospital, Division of Nuclear Medicine/PET, Boston, MA (United States); Brigham and Women' s Hospital, Cardiovascular Imaging, Department of Radiology, Boston, MA (United States); Brigham and Women' s Hospital, Division of Cardiovascular Medicine, Department of Medicine, Boston, MA (United States); Brigham and Women' s Hospital, Harvard Medical School, London (United Kingdom); Sitek, Arkadiusz [Brigham and Women' s Hospital, Division of Nuclear Medicine/PET, Boston, MA (United States); Brigham and Women' s Hospital, Harvard Medical School, London (United Kingdom); Roughton, Michael [Royal Brompton Hospital, Department of Cardiology, London (United Kingdom)

    2008-09-15

    The relationship between myocardial blood flow (MBF) and stenosis severity has been determined previously using cyclotron-produced radiotracers such as {sup 15}O-H{sub 2}O and {sup 13}N-ammonia. An attractive alternative to overcome the limitations related to the use of cyclotron might be to use the generator-produced {sup 82}Rb as a flow tracer. The current study was undertaken to investigate the relationship between MBF and coronary vasodilator reserve (CVR) as measured by {sup 82}Rb positron emission tomography (PET) and the percent diameter stenosis as defined by quantitative coronary arteriography. We prospectively evaluated 22 individuals: 15 patients (60 {+-} 11 years of age) with angiographically documented coronary artery disease (CAD) and seven age-matched (56 {+-} 9 years) asymptomatic individuals without risk factors for CAD. Dynamic {sup 82}Rb PET was performed at rest and after dipyridamole vasodilation. MBF, CVR and an index of 'minimal coronary resistance' (MCR) were assessed in each of the three main coronary territories. Rest and stress MBF in regions subtended by vessels with less than 50% diameter stenosis was similar to that of the individuals with no risk factors for CAD. As a result, CVR was also similar in the two groups (1.9, interquartile [IQ] range from 1.7 to 2.7 vs. 2.2, IQ range from 2 to 3.4 respectively, p=0.09). CVR successfully differentiated coronary lesions with stenosis severity 70% to 89% from those with 50% to 69% stenosis (1, IQ range from 1 to 1.3 vs. 1.7, IQ range from 1.4 to 2), respectively, p=0.001. In addition, hyperaemic MBF (r{sup 2}=0.74, p<0.001), CVR (r {sup 2}=0.69, p<0.001) and MCR (r{sup 2}=0.78, p<0.001) measurements were inversely and non-linearly correlated to the percent diameter stenosis on angiography. MBF and CVR are inversely and non-linearly correlated to stenosis severity. Quantitative {sup 82}Rb PET can be a clinically useful tool for an accurate functional assessment of CAD. (orig.)

  3. WE-G-207-05: Relationship Between CT Image Quality, Segmentation Performance, and Quantitative Image Feature Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Lee, J; Nishikawa, R [University of Pittsburgh, Pittsburgh, PA (United States); Reiser, I [The University of Chicago, Chicago, IL (United States); Boone, J [UC Davis Medical Center, Sacramento, CA (United States)

    2015-06-15

    Purpose: Segmentation quality can affect quantitative image feature analysis. The objective of this study is to examine the relationship between computed tomography (CT) image quality, segmentation performance, and quantitative image feature analysis. Methods: A total of 90 pathology proven breast lesions in 87 dedicated breast CT images were considered. An iterative image reconstruction (IIR) algorithm was used to obtain CT images with different quality. With different combinations of 4 variables in the algorithm, this study obtained a total of 28 different qualities of CT images. Two imaging tasks/objectives were considered: 1) segmentation and 2) classification of the lesion as benign or malignant. Twenty-three image features were extracted after segmentation using a semi-automated algorithm and 5 of them were selected via a feature selection technique. Logistic regression was trained and tested using leave-one-out-cross-validation and its area under the ROC curve (AUC) was recorded. The standard deviation of a homogeneous portion and the gradient of a parenchymal portion of an example breast were used as an estimate of image noise and sharpness. The DICE coefficient was computed using a radiologist’s drawing on the lesion. Mean DICE and AUC were used as performance metrics for each of the 28 reconstructions. The relationship between segmentation and classification performance under different reconstructions were compared. Distributions (median, 95% confidence interval) of DICE and AUC for each reconstruction were also compared. Results: Moderate correlation (Pearson’s rho = 0.43, p-value = 0.02) between DICE and AUC values was found. However, the variation between DICE and AUC values for each reconstruction increased as the image sharpness increased. There was a combination of IIR parameters that resulted in the best segmentation with the worst classification performance. Conclusion: There are certain images that yield better segmentation or classification

  4. Relationships between regional economic sectors and water use in a water-scarce area in China: A quantitative analysis

    Science.gov (United States)

    Wang, Weiping; Gao, Lei; Liu, Pin; Hailu, Atakelty

    2014-07-01

    Northern China has been facing severe water scarcity as a result of vigorous economic growth, population expansion and changing lifestyles. A typical case is Shandong province whose water resources per capita is approximately only a sixth of the national average and a twentieth of the global average. It is useful to assess the implications of the province’s growth and trade patterns for water use and water conservation strategies. This study quantitatively analyses relationships between regional economic sectors and water use in Shandong using an input-output model for virtual water resources. The changes in key indicators for 1997-2007 are tracked and the effects of water-saving policies on these changes are examined. The results highlight the benefits of applying a virtual water trade analysis on a water-scarce region where water resources exhibit highly heterogeneous temporal and geographical distributions. The net export of virtual water in Shandong was initially large, but this declined over the years and the province has recently become a net importer. Between 1997 and 2002, water use in most sectors increased due to rapid urbanisation and industrialisation. Since then, water use in all Shandong economic sectors exhibit a downward trend despite continued increases in goods and services net exports, a trend which can be attributed to the vigorous implementation of water-saving policies and measures, especially water use quotas. Economic sectors consume water directly and indirectly and understanding the pattern of virtual water trade implied by sectoral relationships is important for managing water scarcity problems. This study fills the knowledge gap in the existing literature created by the lack of case studies that dynamically assess virtual water trade and analyse the effects of water-saving policies and measures. The study draws policy recommendations that are relevant for future water planning in Shandong and other regions in northern China.

  5. Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Dostanić, J., E-mail: jasmina@nanosys.ihtm.bg.ac.rs [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Catalysis and Chemical Engineering, Njegoševa 12, 11000 Belgrade (Serbia); Lončarević, D. [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Catalysis and Chemical Engineering, Njegoševa 12, 11000 Belgrade (Serbia); Zlatar, M. [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Chemistry, Njegoševa 12, 11000 Belgrade (Serbia); Vlahović, F. [University of Belgrade, Innovation center of the Faculty of Chemistry, 11000 Belgrade (Serbia); Jovanović, D.M. [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Catalysis and Chemical Engineering, Njegoševa 12, 11000 Belgrade (Serbia)

    2016-10-05

    Highlights: • Electronic effects of para substituted arylazo pyridone dyes. • Linear relationship between Hammett σ{sub p} constants and dyes photoreactivity. • The photocatalytic reactions facilitated by el.-acceptors and retarded by el.-donors. • Fukui functions to analyze the reactivity on concurrent sites within a molecule. • Hydroxyl radicals sustain attack from two reaction sites, depending on a substituent type. - Abstract: A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31 + G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett σ{sub p} constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO{sub 2} photocatalytic system (Degussa P-25). Quantitative structure-activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations was used in order to describe the mechanism of the photocatalytic oxidation reactions of investigated dyes and interpret their reactivities within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups.

  6. Quantitative analysis of cone photoreceptor distribution and its relationship with axial length, age, and early age-related macular degeneration.

    Directory of Open Access Journals (Sweden)

    Ryo Obata

    Full Text Available PURPOSE: It has not been clarified whether early age-related macular degeneration (AMD is associated with cone photoreceptor distribution. We used adaptive optics fundus camera to examine cone photoreceptors in the macular area of aged patients and quantitatively analyzed its relationship between the presence of early AMD and cone distribution. METHODS: Sixty cases aged 50 or older were studied. The eyes were examined with funduscopy and spectral-domain optical coherence tomography to exclude the eyes with any abnormalities at two sites of measurement, 2° superior and 5° temporal to the fovea. High-resolution retinal images with cone photoreceptor mosaic were obtained with adaptive optics fundus camera (rtx1, Imagine Eyes, France. After adjusting for axial length, cone packing density was calculated and the relationship with age, axial length, or severity of early AMD based on the age-related eye disease study (AREDS classification was analyzed. RESULTS: Patient's age ranged from 50 to 77, and axial length from 21.7 to 27.5 mm. Mean density in metric units and that in angular units were 24,900 cells/mm2, 2,170 cells/deg2 at 2° superior, and 18,500 cells/mm2, 1,570 cels/deg2 at 5° temporal, respectively. Axial length was significantly correlated with the density calculated in metric units, but not with that in angular units. Age was significantly correlated with the density both in metric and angular units at 2° superior. There was no significant difference in the density in metric and angular units between the eyes with AREDS category one and those with categories two or three. CONCLUSION: Axial length and age were significantly correlated with parafoveal cone photoreceptor distribution. The results do not support that early AMD might influence cone photoreceptor density in the area without drusen or pigment abnormalities.

  7. Modeling the reactivities of hydroxyl radical and ozone towards atmospheric organic chemicals using quantitative structure-reactivity relationship approaches.

    Science.gov (United States)

    Gupta, Shikha; Basant, Nikita; Mohan, Dinesh; Singh, Kunwar P

    2016-07-01

    The persistence and the removal of organic chemicals from the atmosphere are largely determined by their reactions with the OH radical and O3. Experimental determinations of the kinetic rate constants of OH and O3 with a large number of chemicals are tedious and resource intensive and development of computational approaches has widely been advocated. Recently, ensemble machine learning (EML) methods have emerged as unbiased tools to establish relationship between independent and dependent variables having a nonlinear dependence. In this study, EML-based, temperature-dependent quantitative structure-reactivity relationship (QSRR) models have been developed for predicting the kinetic rate constants for OH (kOH) and O3 (kO3) reactions with diverse chemicals. Structural diversity of chemicals was evaluated using a Tanimoto similarity index. The generalization and prediction abilities of the constructed models were established through rigorous internal and external validation performed employing statistical checks. In test data, the EML QSRR models yielded correlation (R (2)) of ≥0.91 between the measured and the predicted reactivities. The applicability domains of the constructed models were determined using methods based on descriptors range, Euclidean distance, leverage, and standardization approaches. The prediction accuracies for the higher reactivity compounds were relatively better than those of the low reactivity compounds. Proposed EML QSRR models performed well and outperformed the previous reports. The proposed QSRR models can make predictions of rate constants at different temperatures. The proposed models can be useful tools in predicting the reactivities of chemicals towards OH radical and O3 in the atmosphere.

  8. Development of quantitative structure activity relationship (QSAR) model for disinfection byproduct (DBP) research: A review of methods and resources

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Baiyang, E-mail: poplar_chen@hotmail.com [Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055 (China); Zhang, Tian [Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055 (China); Bond, Tom [Department of Civil and Environmental Engineering, Imperial College, London SW7 2AZ (United Kingdom); Gan, Yiqun [Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055 (China)

    2015-12-15

    Quantitative structure–activity relationship (QSAR) models are tools for linking chemical activities with molecular structures and compositions. Due to the concern about the proliferating number of disinfection byproducts (DBPs) in water and the associated financial and technical burden, researchers have recently begun to develop QSAR models to investigate the toxicity, formation, property, and removal of DBPs. However, there are no standard procedures or best practices regarding how to develop QSAR models, which potentially limit their wide acceptance. In order to facilitate more frequent use of QSAR models in future DBP research, this article reviews the processes required for QSAR model development, summarizes recent trends in QSAR-DBP studies, and shares some important resources for QSAR development (e.g., free databases and QSAR programs). The paper follows the four steps of QSAR model development, i.e., data collection, descriptor filtration, algorithm selection, and model validation; and finishes by highlighting several research needs. Because QSAR models may have an important role in progressing our understanding of DBP issues, it is hoped that this paper will encourage their future use for this application.

  9. Analysis of positions and substituents on genotoxicity of fluoroquinolones with quantitative structure-activity relationship and 3D Pharmacophore model.

    Science.gov (United States)

    Fengxian, Chen; Reti, Hai

    2017-02-01

    The genotoxicity values of 21 quinolones were studied to establish a quantitative structure-activity relationship model and 3D Pharmacophore model separately for screening essential positions and substituents that contribute to genotoxicity of fluoroquinolones (FQs). A full factor experimental design was performed to analyze the specific main effect and second-order interaction effect of different positions and substituents on genotoxicity, forming a reasonable modification scheme which was validated on typical FQ with genotoxicity and efficacy data. Four positions (1, 5, 7, 8) were screened finally to form the full factorial experimental design which contained 72 congeners in total, illustrating that: the dominant effect of 5 and 7-positions on genotoxicity of FQs is main effect; meanwhile the effect of 1 and 8-positions is a second-order interaction effect; two adjacent positions always have stronger second-order interaction effect and lower genotoxicity; the obtained modification scheme had been validated on typical FQ congeners with the modified compound has a lower genotoxicity, higher synthesis feasibilities and efficacy. Copyright © 2016 Elsevier Inc. All rights reserved.

  10. The relationship between developmental lumbar spinal stenosis and its BMD value : comparison by single energy quantitative CT

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Hak Jin; Kim, Kun Il; Song, Keun Sung [Pusan National Univ. Hospital, Pusan (Korea, Republic of)

    1996-03-01

    The purpose of this study is to evaluate the relationship between developmental lumbar spinal stenosis and its BMD value by using the single energy quantitative CT(SEQCT). Eighty normal volunteers(20-60years) were selected as a control group and 28 patients with developmental lumbar spinal stenosis were selected as a disease group. The two groups were divided into a younger (20-39 years) and an older subgroup (40-60 years), and were further divided into male and female subgroups. All the cases showed no evidence of metabolic disease, fracture, herniated nucleus pulposus, degererative spondylosis, infectious disease, tumors or had no history of absolute immobilization of more than two weeks. All underwent lumbar spine CT and SEQCT. we measured bone mineral density(BMD) at the cancellous bone of L1, 2, 3 and obtained the mean and its one standard deviation, and compared the data between each sub-group of the control and the disease group using ANOVA. There was a significant low BMD value in the younger male patient subgroup compared with the control subgroup(p<0.005). Developmental lumbar spinal stenosis in a young male may be a factor of decreasing BMD of the body of the spine.

  11. Quantitative response relationships between degradation rates and functional genes during the degradation of beta-cypermethrin in soil.

    Science.gov (United States)

    Yang, Zhong-Hua; Ji, Guo-Dong

    2015-12-15

    In the present study, the degradation mechanisms of beta-cypermethrin and its metabolites in soil were explored through the quantitative response relationships between the degradation rates and related functional genes. We found that the degradation rate of beta-cypermethrin was rapid in unsterilized soil but not in sterilized soil, which indicated that the degradation process is microbially based. Moreover, three metabolites (3-phenoxybenzoic acid, phenol and protocatechuic acid) were detected during the degradation process and used to identify the degradation pathway and functional genes related to the degradation process. The key rate-limiting functional genes were pytH and pobA, and the relative contributions of these genes to the degradation process were examined with a path analysis. The path analysis revealed that the genes pobA and pytH had the greatest direct effects on the degradation of beta-cypermethrin (pobA), alpha-cypermethrin (pobA), theta-cypermethrin (pytH) and 3-phenoxybenzoic acid (pytH).

  12. A Quantitative Structure Activity Relationship for acute oral toxicity of pesticides on rats: Validation, domain of application and prediction.

    Science.gov (United States)

    Hamadache, Mabrouk; Benkortbi, Othmane; Hanini, Salah; Amrane, Abdeltif; Khaouane, Latifa; Si Moussa, Cherif

    2016-02-13

    Quantitative Structure Activity Relationship (QSAR) models are expected to play an important role in the risk assessment of chemicals on humans and the environment. In this study, we developed a validated QSAR model to predict acute oral toxicity of 329 pesticides to rats because a few QSAR models have been devoted to predict the Lethal Dose 50 (LD50) of pesticides on rats. This QSAR model is based on 17 molecular descriptors, and is robust, externally predictive and characterized by a good applicability domain. The best results were obtained with a 17/9/1 Artificial Neural Network model trained with the Quasi Newton back propagation (BFGS) algorithm. The prediction accuracy for the external validation set was estimated by the Q(2)ext and the root mean square error (RMS) which are equal to 0.948 and 0.201, respectively. 98.6% of external validation set is correctly predicted and the present model proved to be superior to models previously published. Accordingly, the model developed in this study provides excellent predictions and can be used to predict the acute oral toxicity of pesticides, particularly for those that have not been tested as well as new pesticides.

  13. Kinetics and Quantitative Structure—Activity Relationship Study on the Degradation Reaction from Perfluorooctanoic Acid to Trifluoroacetic Acid

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    Chen Gong

    2014-08-01

    Full Text Available Investigation of the degradation kinetics of perfluorooctanoic acid (PFOA has been carried out to calculate rate constants of the main elementary reactions using the multichannel Rice-Ramsperger-Kassel-Marcus theory and canonical variational transition state theory with small-curvature tunneling correction over a temperature range of 200~500 K. The Arrhenius equations of rate constants of elementary reactions are fitted. The decarboxylation is role step in the degradation mechanism of PFOA. For the perfluorinated carboxylic acids from perfluorooctanoic acid to trifluoroacetic acid, the quantitative structure–activity relationship of the decarboxylation was analyzed with the genetic function approximation method and the structure–activity model was constructed. The main parameters governing rate constants of the decarboxylation reaction from the eight-carbon chain to the two-carbon chain were obtained. As the structure–activity model shows, the bond length and energy of C1–C2 (RC1–C2 and EC1–C2 are positively correlated to rate constants, while the volume (V, the energy difference between EHOMO and ELUMO (ΔE, and the net atomic charges on atom C2 (QC2 are negatively correlated.

  14. Synthetic cannabinoids: In silico prediction of the cannabinoid receptor 1 affinity by a quantitative structure-activity relationship model.

    Science.gov (United States)

    Paulke, Alexander; Proschak, Ewgenij; Sommer, Kai; Achenbach, Janosch; Wunder, Cora; Toennes, Stefan W

    2016-03-14

    The number of new synthetic psychoactive compounds increase steadily. Among the group of these psychoactive compounds, the synthetic cannabinoids (SCBs) are most popular and serve as a substitute of herbal cannabis. More than 600 of these substances already exist. For some SCBs the in vitro cannabinoid receptor 1 (CB1) affinity is known, but for the majority it is unknown. A quantitative structure-activity relationship (QSAR) model was developed, which allows the determination of the SCBs affinity to CB1 (expressed as binding constant (Ki)) without reference substances. The chemically advance template search descriptor was used for vector representation of the compound structures. The similarity between two molecules was calculated using the Feature-Pair Distribution Similarity. The Ki values were calculated using the Inverse Distance Weighting method. The prediction model was validated using a cross validation procedure. The predicted Ki values of some new SCBs were in a range between 20 (considerably higher affinity to CB1 than THC) to 468 (considerably lower affinity to CB1 than THC). The present QSAR model can serve as a simple, fast and cheap tool to get a first hint of the biological activity of new synthetic cannabinoids or of other new psychoactive compounds.

  15. A Review of Recent Advances towards the Development of (Quantitative Structure-Activity Relationships for Metallic Nanomaterials

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    Guangchao Chen

    2017-08-01

    Full Text Available Gathering required information in a fast and inexpensive way is essential for assessing the risks of engineered nanomaterials (ENMs. The extension of conventional (quantitative structure-activity relationships ((QSARs approach to nanotoxicology, i.e., nano-(QSARs, is a possible solution. The preliminary attempts of correlating ENMs’ characteristics to the biological effects elicited by ENMs highlighted the potential applicability of (QSARs in the nanotoxicity field. This review discusses the current knowledge on the development of nano-(QSARs for metallic ENMs, on the aspects of data sources, reported nano-(QSARs, and mechanistic interpretation. An outlook is given on the further development of this frontier. As concluded, the used experimental data mainly concern the uptake of ENMs by different cell lines and the toxicity of ENMs to cells lines and Escherichia coli. The widely applied techniques of deriving models are linear and non-linear regressions, support vector machine, artificial neural network, k-nearest neighbors, etc. Concluded from the descriptors, surface properties of ENMs are seen as vital for the cellular uptake of ENMs; the capability of releasing ions and surface redox properties of ENMs are of importance for evaluating nanotoxicity. This review aims to present key advances in relevant nano-modeling studies and stimulate future research efforts in this quickly developing field of research.

  16. Relationship between volcanic ash fallouts and seismic tremor: quantitative assessment of the 2015 eruptive period at Cotopaxi volcano, Ecuador

    Science.gov (United States)

    Bernard, Benjamin; Battaglia, Jean; Proaño, Antonio; Hidalgo, Silvana; Vásconez, Francisco; Hernandez, Stephen; Ruiz, Mario

    2016-11-01

    Understanding the relationships between geophysical signals and volcanic products is critical to improving real-time volcanic hazard assessment. Thanks to high-frequency sampling campaigns of ash fallouts (15 campaigns, 461 samples), the 2015 Cotopaxi eruption is an outstanding candidate for quantitatively comparing the amplitude of seismic tremor with the amount of ash emitted. This eruption emitted a total of 1.2E + 9 kg of ash ( 8.6E + 5 m3) during four distinct phases, with masses ranging from 3.5E + 7 to 7.7E + 8 kg of ash. We compare the ash fallout mass and the corresponding cumulative quadratic median amplitude of the seismic tremor and find excellent correlations when the dataset is divided by eruptive phase. We use scaling factors based on the individual correlations to reconstruct the eruptive process and to extract synthetic Eruption Source Parameters (daily mass of ash, mass eruption rate, and column height) from the seismic records. We hypothesize that the change in scaling factor through time, associated with a decrease in seismic amplitudes compared to ash emissions, is the result of a more efficient fragmentation and transport process. These results open the possibility of feeding numerical models with continuous geophysical data, after adequate calibration, in order to better characterize volcanic hazards during explosive eruptions.

  17. Quantitative relationships between structure and cytotoxic activity of flavonoid derivatives. An application of Hirshfeld surface derived descriptors.

    Science.gov (United States)

    Kupcewicz, Bogumiła; Małecka, Magdalena; Zapadka, Mariusz; Krajewska, Urszula; Rozalski, Marek; Budzisz, Elzbieta

    2016-07-15

    Quantitative relationships between the structure and cytotoxic activity of series flavonoid derivatives were examined. The first regression-based model, developed for 18 flavanone-2-pyrazoline hybrids, involved two interpretable descriptors: a Mor04v and partial atomic charge. The second model, developed for structurally diverse set of compounds, was based on descriptors derived from Hirshfeld surface analysis. This model suggests that cytotoxic activity of compounds can be successfully predicted based on a fraction of H⋯H contacts and a fraction of interactions involving a halogen atom. For non-halogen derivatives, the data reveal that cytotoxic activity is inversely proportional to the percentage of O⋯H and N⋯H close contacts to Hirshfeld surface, while directly proportional to the percentage of H⋯H interactions. Chlorine (1k) and bromine (1l) derivatives of compounds, containing flavanone fused with N-methyl-2-pyrazoline, exhibited high cytotoxic potential against HL-60 cancer cell line (IC50cytotoxicity of 1k and 1l towards normal cells (HUVEC) was 10 and 25-fold lower, respectively.

  18. Predicting quantitative structure-activity relationship of substituted 17α-acetoxyprogesterones by molecular hybridization electronegativity-distance vector

    Institute of Scientific and Technical Information of China (English)

    SUN Li-li; LAN Yu-kun; ZHOU Li-ping; YU Yu; LI Zhi-liang

    2007-01-01

    A set of novel structural descriptors (molecular hybridization electronegativity-distance vector, VMEDh) was put forward, and the quantitative structure-activity relationship (QSAR) of a series of 17α-Acetoxyprogesterones (Aps) was investigated. Taking into account the effect of various hybridized orbits on atomic electronegativities, we developed the structure descriptors with amended electronegativities to build a QSAR model. The 10-parameter model based on VMEDh yields a correlation coefficient R=0.972 and standard deviation SD=0.262, which are more desirable than those of the previous molecular electonegativity-distance vector (MEDV-4) (R=0.969, SD=0.275). By stepwise multiple linear regression, several parameters are selected to construct optimal models. The 7-parameter model based on VMEDh has R=0.960 and SD=0.276; its correlation coefficient (RCV) and standard deviation (SDCV) for leave-one-out procedure crossvalidation are respectively RCV=0.890 and SDCV=0.445. The 6-parameter MEDV-4 model has R=0.946, SD=0.304, RCV=0.903 and SDCV=0.406. It is demonstrated that VMEDh has desirable estimation performance and good predictive capability for this series of chemical compounds.

  19. Quantitative structure activity relationships (QSAR) for binary mixtures at non-equitoxic ratios based on toxic ratios-effects curves.

    Science.gov (United States)

    Tian, Dayong; Lin, Zhifen; Yin, Daqiang

    2013-01-01

    The present study proposed a QSAR model to predict joint effects at non-equitoxic ratios for binary mixtures containing reactive toxicants, cyanogenic compounds and aldehydes. Toxicity of single and binary mixtures was measured by quantifying the decrease in light emission from the Photobacterium phosphoreum for 15 min. The joint effects of binary mixtures (TU sum) can thus be obtained. The results showed that the relationships between toxic ratios of the individual chemicals and their joint effects can be described by normal distribution function. Based on normal distribution equations, the joint effects of binary mixtures at non-equitoxic ratios ( [Formula: see text]) can be predicted quantitatively using the joint effects at equitoxic ratios ( [Formula: see text]). Combined with a QSAR model of [Formula: see text]in our previous work, a novel QSAR model can be proposed to predict the joint effects of mixtures at non-equitoxic ratios ( [Formula: see text]). The proposed model has been validated using additional mixtures other than the one used for the development of the model. Predicted and observed results were similar (p>0.05). This study provides an approach to the prediction of joint effects for binary mixtures at non-equitoxic ratios.

  20. A quantitative structure-activity relationship to predict efficacy of granular activated carbon adsorption to control emerging contaminants.

    Science.gov (United States)

    Kennicutt, A R; Morkowchuk, L; Krein, M; Breneman, C M; Kilduff, J E

    2016-08-01

    A quantitative structure-activity relationship was developed to predict the efficacy of carbon adsorption as a control technology for endocrine-disrupting compounds, pharmaceuticals, and components of personal care products, as a tool for water quality professionals to protect public health. Here, we expand previous work to investigate a broad spectrum of molecular descriptors including subdivided surface areas, adjacency and distance matrix descriptors, electrostatic partial charges, potential energy descriptors, conformation-dependent charge descriptors, and Transferable Atom Equivalent (TAE) descriptors that characterize the regional electronic properties of molecules. We compare the efficacy of linear (Partial Least Squares) and non-linear (Support Vector Machine) machine learning methods to describe a broad chemical space and produce a user-friendly model. We employ cross-validation, y-scrambling, and external validation for quality control. The recommended Support Vector Machine model trained on 95 compounds having 23 descriptors offered a good balance between good performance statistics, low error, and low probability of over-fitting while describing a wide range of chemical features. The cross-validated model using a log-uptake (qe) response calculated at an aqueous equilibrium concentration (Ce) of 1 μM described the training dataset with an r(2) of 0.932, had a cross-validated r(2) of 0.833, and an average residual of 0.14 log units.

  1. Ecosystem Services Provided by Agroecosystems: A Qualitative and Quantitative Assessment of this Relationship in the Pampa Region, Argentina

    Science.gov (United States)

    Rositano, Florencia; Ferraro, Diego Omar

    2014-03-01

    The development of an analytical framework relating agricultural conditions and ecosystem services (ES) provision could be very useful for developing land-use systems which sustain natural resources for future use. According to this, a conceptual network was developed, based on literature review and expert knowledge, about the functional relationships between agricultural management and ES provision in the Pampa region (Argentina). We selected eight ES to develop this conceptual network: (1) carbon (C) balance, (2) nitrogen (N) balance, (3) groundwater contamination control, (4) soil water balance, (5) soil structural maintenance, (6) N2O emission control, (7) regulation of biotic adversities, and (8) biodiversity maintenance. This conceptual network revealed a high degree of interdependence among ES provided by Pampean agroecosystems, finding two trade-offs, and two synergies among them. Then, we analyzed the conceptual network structure, and found that both environmental and management variables influenced ES provision. Finally, we selected four ES to parameterize and quantify along 10 growing seasons (2000/2001-2009/2010) through a probabilistic methodology called Bayesian Networks. Only N balance was negatively impacted by agricultural management; while C balance, groundwater contamination control, and N2O emission control were not. Outcomes of our work emphasize the idea that qualitative and quantitative methodologies should be implemented together to assess ES provision in Pampean agroecosystems, as well as in other agricultural systems.

  2. Development of quantitative structure activity relationship (QSAR) model for disinfection byproduct (DBP) research: A review of methods and resources.

    Science.gov (United States)

    Chen, Baiyang; Zhang, Tian; Bond, Tom; Gan, Yiqun

    2015-12-15

    Quantitative structure-activity relationship (QSAR) models are tools for linking chemical activities with molecular structures and compositions. Due to the concern about the proliferating number of disinfection byproducts (DBPs) in water and the associated financial and technical burden, researchers have recently begun to develop QSAR models to investigate the toxicity, formation, property, and removal of DBPs. However, there are no standard procedures or best practices regarding how to develop QSAR models, which potentially limit their wide acceptance. In order to facilitate more frequent use of QSAR models in future DBP research, this article reviews the processes required for QSAR model development, summarizes recent trends in QSAR-DBP studies, and shares some important resources for QSAR development (e.g., free databases and QSAR programs). The paper follows the four steps of QSAR model development, i.e., data collection, descriptor filtration, algorithm selection, and model validation; and finishes by highlighting several research needs. Because QSAR models may have an important role in progressing our understanding of DBP issues, it is hoped that this paper will encourage their future use for this application.

  3. Quantitative structure-activity relationship studies of [(biphenyloxy)propyl]isoxazole derivatives. Inhibitors of human rhinovirus 2 replication.

    Science.gov (United States)

    Kuz'min, Victor E; Artemenko, Anatoly G; Muratov, Eugene N; Volineckaya, Ingrid L; Makarov, Vadim A; Riabova, Olga B; Wutzler, Peter; Schmidtke, Michaela

    2007-08-23

    The 50% cytotoxic concentration (CC50) in HeLa cells, the 50% inhibitory concentration (IC50) against human rhinovirus 2 (HRV-2), and the selectivity index (SI = CC50/IC50) of [(biphenyloxy)propyl]isoxazole derivatives were used to develop quantitative structure-activity relationships (QSAR) based on simplex representation of molecular structure. Statistic characteristics for partial least-squares models are quite satisfactory (R2 = 0.838 - 0.918; Q2 = 0.695 - 0.87) for prediction of CC50, IC50, and SI values and permit the virtual screening and molecular design of new compounds with strong anti-HRV-2 activity. The quality of prognosis for designed compounds was additionally estimated by analysis of domain applicability for each QSAR model. A hypothesis to the effect that terminal benzene substituents must have negative electrostatic potential and definite length (approximately 5.5-5.6 A) to possess strong antiviral activity has been suggested. The quality of developed analysis, i.e., high level of antiviral action of three new designed compounds, has been confirmed experimentally.

  4. Similarity boosted quantitative structure-activity relationship--a systematic study of enhancing structural descriptors by molecular similarity.

    Science.gov (United States)

    Girschick, Tobias; Almeida, Pedro R; Kramer, Stefan; Stålring, Jonna

    2013-05-24

    The concept of molecular similarity is one of the most central in the fields of predictive toxicology and quantitative structure-activity relationship (QSAR) research. Many toxicological responses result from a multimechanistic process and, consequently, structural diversity among the active compounds is likely. Combining this knowledge, we introduce similarity boosted QSAR modeling, where we calculate molecular descriptors using similarities with respect to representative reference compounds to aid a statistical learning algorithm in distinguishing between different structural classes. We present three approaches for the selection of reference compounds, one by literature search and two by clustering. Our experimental evaluation on seven publicly available data sets shows that the similarity descriptors used on their own perform quite well compared to structural descriptors. We show that the combination of similarity and structural descriptors enhances the performance and that a simple stacking approach is able to use the complementary information encoded by the different descriptor sets to further improve predictive results. All software necessary for our experiments is available within the cheminformatics software framework AZOrange.

  5. Two- and Three-Dimensional Quantitative Structure-Activity Relationships Studies on a Series of Liver X Receptor Ligands

    Science.gov (United States)

    Honório, Káthia M; Salum, Lívia B; Garratt, Richard C; Polikarpov, Igor; Andricopulo, Adriano D

    2008-01-01

    Liver X receptor (LXR) is an attractive drug target for the development of novel therapeutic agents for the treatment of dyslipidaemia and cholestasis. In the present work, comparative molecular field analysis (CoMFA) and hologram quantitative structure-activity relationship (HQSAR) studies were conducted on a series of potent LXR ligands. Significant correlation coefficients (CoMFA, r2 = 0.98 and q2 = 0.69; HQSAR, r2 = 0.99 and q2 = 0.85) were obtained, indicating the potential of the models for untested compounds. The models were then used to predict the potency of an external test set, and the predicted values obtained from the 2D and 3D models were in good agreement with the experimental results. The final QSAR models, along with the information obtained from 3D steric and electrostatic contour maps and 2D contribution maps should be useful for the design of novel LXR ligands having improved potency. PMID:19696872

  6. Quantitative structure-activity relationship modelling of oral acute toxicity and cytotoxic activity of fragrance materials in rodents.

    Science.gov (United States)

    Papa, E; Luini, M; Gramatica, P

    2009-10-01

    Fragrance materials are used as ingredients in many consumer and personal care products. The wide and daily use of these substances, as well as their mainly uncontrolled discharge through domestic sewage, make fragrance materials both potential indoor and outdoor air pollutants which are also connected to possible toxic effects on humans (asthma, allergies, headaches). Unfortunately, little is known about the environmental fate and toxicity of these substances. However, the use of alternative, predictive approaches, such as quantitative structure-activity relationships (QSARs), can help in filling the data gap and in the characterization of the environmental and toxicological profile of these substances. In the proposed study, ordinary least squares regression-based QSAR models were developed for three toxicological endpoints: mouse oral LD(50), inhibition of NADH-oxidase (EC(50) NADH-Ox) and the effect on mitochondrial membrane potential (EC(50) DeltaPsim). Theoretical molecular descriptors were calculated by using DRAGON software, and the best QSAR models were developed according to the principles defined by the Organization for Economic Co-operation and Development.

  7. Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals to Daphnia magna.

    Science.gov (United States)

    Toropova, Alla P; Toropov, Andrey A; Veselinović, Aleksandar M; Veselinović, Jovana B; Leszczynska, Danuta; Leszczynski, Jerzy

    2016-11-01

    Quantitative structure-activity relationships (QSARs) for toxicity of a large set of 758 organic compounds to Daphnia magna were built up. The simplified molecular input-line entry system (SMILES) was used to represent the molecular structure. The Correlation and Logic (CORAL) software was utilized as a tool to develop the QSAR models. These models are built up using the Monte Carlo method and according to the principle "QSAR is a random event" if one checks a group of random distributions in the visible training set and the invisible validation set. Three distributions of the data into the visible training, calibration, and invisible validation sets are examined. The predictive potentials (i.e., statistical characteristics for the invisible validation set of the best model) are as follows: n = 87, r(2)  = 0.8377, root mean square error = 0.564. The mechanistic interpretations and the domain of applicability of built models are suggested and discussed. Environ Toxicol Chem 2016;35:2691-2697. © 2016 SETAC. © 2016 SETAC.

  8. Prediction of Radix Astragali Immunomodulatory Effect of CD80 Expression from Chromatograms by Quantitative Pattern-Activity Relationship

    Directory of Open Access Journals (Sweden)

    Michelle Chun-har Ng

    2017-01-01

    Full Text Available The current use of a single chemical component as the representative quality control marker of herbal food supplement is inadequate. In this CD80-Quantitative-Pattern-Activity-Relationship (QPAR study, we built a bioactivity predictive model that can be applicable for complex mixtures. Through integrating the chemical fingerprinting profiles of the immunomodulating herb Radix Astragali (RA extracts, and their related biological data of immunological marker CD80 expression on dendritic cells, a chemometric model using the Elastic Net Partial Least Square (EN-PLS algorithm was established. The EN-PLS algorithm increased the biological predictive capability with lower value of RMSEP (11.66 and higher values of Rp2 (0.55 when compared to the standard PLS model. This CD80-QPAR platform provides a useful predictive model for unknown RA extract’s bioactivities using the chemical fingerprint inputs. Furthermore, this bioactivity prediction platform facilitates identification of key bioactivity-related chemical components within complex mixtures for future drug discovery and understanding of the batch-to-batch consistency for quality clinical trials.

  9. Quantitative genome-wide genetic interaction screens reveal global epistatic relationships of protein complexes in Escherichia coli.

    Directory of Open Access Journals (Sweden)

    Mohan Babu

    2014-02-01

    Full Text Available Large-scale proteomic analyses in Escherichia coli have documented the composition and physical relationships of multiprotein complexes, but not their functional organization into biological pathways and processes. Conversely, genetic interaction (GI screens can provide insights into the biological role(s of individual gene and higher order associations. Combining the information from both approaches should elucidate how complexes and pathways intersect functionally at a systems level. However, such integrative analysis has been hindered due to the lack of relevant GI data. Here we present a systematic, unbiased, and quantitative synthetic genetic array screen in E. coli describing the genetic dependencies and functional cross-talk among over 600,000 digenic mutant combinations. Combining this epistasis information with putative functional modules derived from previous proteomic data and genomic context-based methods revealed unexpected associations, including new components required for the biogenesis of iron-sulphur and ribosome integrity, and the interplay between molecular chaperones and proteases. We find that functionally-linked genes co-conserved among γ-proteobacteria are far more likely to have correlated GI profiles than genes with divergent patterns of evolution. Overall, examining bacterial GIs in the context of protein complexes provides avenues for a deeper mechanistic understanding of core microbial systems.

  10. Water solubility of selected C9-C18 alkanes using a slow-stir technique: Comparison to structure - property models.

    Science.gov (United States)

    Letinski, Daniel J; Parkerton, Thomas F; Redman, Aaron D; Connelly, Martin J; Peterson, Brian

    2016-05-01

    Aqueous solubility is a fundamental physical-chemical substance property that strongly influences the distribution, fate and effects of chemicals upon release into the environment. Experimental water solubility was determined for 18 selected C9-C18 normal, branched and cyclic alkanes. A slow-stir technique was applied to obviate emulsion formation, which historically has resulted in significant overestimation of the aqueous solubility of such hydrophobic liquid compounds. Sensitive GC-MS based methods coupled with contemporary sample extraction techniques were employed to enable reproducible analysis of low parts-per billion aqueous concentrations. Water solubility measurements for most of the compounds investigated, are reported for the first time expanding available data for branched and cyclic alkanes. Measured water solubilities spanned four orders of magnitude ranging from 0.3 μg/L to 250 μg/L. Good agreement was observed for selected alkanes tested in this work and reported in earlier literature demonstrating the robustness of the slow-stir water solubility technique. Comparisons of measured alkane water solubilities were also made with those predicted by commonly used quantitative structure-property relationship models (e.g. SPARC, EPIWIN, ACD/Labs). Correlations are also presented between alkane measured water solubilities and molecular size parameters (e.g. molar volume, solvent accessible molar volume) affirming a mechanistic description of empirical aqueous solubility results and prediction previously reported for a more limited set of alkanes.

  11. Structural properties of proteins specific to the myelin sheath.

    Science.gov (United States)

    Kursula, P

    2008-02-01

    The myelin sheath is an insulating membrane layer surrounding myelinated axons in vertebrates, which is formed when the plasma membrane of an oligodendrocyte or a Schwann cell wraps itself around the axon. A large fraction of the total protein in this membrane layer is comprised of only a small number of individual proteins, which have certain intriguing structural properties. The myelin proteins are implicated in a number of neurological diseases, including, for example, autoimmune diseases and peripheral neuropathies. In this review, the structural properties of a number of myelin-specific proteins are described.

  12. Effect of wet grinding on structural properties of ball clay

    Science.gov (United States)

    Purohit, A.; Hameed, A.; Chander, S.; Nehra, S. P.; Singh, P.; Dhaka, M. S.

    2015-05-01

    In this paper, the effect of wet grinding on structural properties of ball clay is undertaken. The wet grinding treatment was performed employing ball and vibro mills for different time spells of 2, 4, 8 and 16 hours. The structural properties were carried out using X-ray diffraction (XRD). The structure of ground samples is found to be simple cubic. The crystallographic parameters are calculated and slight change in lattice constant, inter planner spacing and particle size is observed with grinding treatment. The results are in agreement with the available literature.

  13. Molecular docking and 3D-quantitative structure activity relationship analyses of peptidyl vinyl sulfones: Plasmodium Falciparum cysteine proteases inhibitors

    Science.gov (United States)

    Teixeira, Cátia; Gomes, José R. B.; Couesnon, Thierry; Gomes, Paula

    2011-08-01

    Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) based on three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were conducted on a series (39 molecules) of peptidyl vinyl sulfone derivatives as potential Plasmodium Falciparum cysteine proteases inhibitors. Two different methods of alignment were employed: (i) a receptor-docked alignment derived from the structure-based docking algorithm GOLD and (ii) a ligand-based alignment using the structure of one of the ligands derived from a crystal structure from the PDB databank. The best predictions were obtained for the receptor-docked alignment with a CoMFA standard model ( q 2 = 0.696 and r 2 = 0.980) and with CoMSIA combined electrostatic, and hydrophobic fields ( q 2 = 0.711 and r 2 = 0.992). Both models were validated by a test set of nine compounds and gave satisfactory predictive r 2 pred values of 0.76 and 0.74, respectively. CoMFA and CoMSIA contour maps were used to identify critical regions where any change in the steric, electrostatic, and hydrophobic fields may affect the inhibitory activity, and to highlight the key structural features required for biological activity. Moreover, the results obtained from 3D-QSAR analyses were superimposed on the Plasmodium Falciparum cysteine proteases active site and the main interactions were studied. The present work provides extremely useful guidelines for future structural modifications of this class of compounds towards the development of superior antimalarials.

  14. Synthesis and quantitative structure activity relationship (QSAR) of arylidene (benzimidazol-1-yl)acetohydrazones as potential antibacterial agents.

    Science.gov (United States)

    El-Kilany, Yeldez; Nahas, Nariman M; Al-Ghamdi, Mariam A; Badawy, Mohamed E I; El Ashry, El Sayed H

    2015-01-01

    Ethyl (benzimidazol-1-yl)acetate was subjected to hydrazinolysis with hydrazine hydrate to give (benzimidazol-1-yl)acetohydrazide. The latter was reacted with various aromatic aldehydes to give the respective arylidene (1H-benzimidazol-1-yl)acetohydrazones. Solutions of the prepared hydrazones were found to contain two geometric isomers. Similarly (2-methyl-benzimidazol-1-yl)acetohydrazide was reacted with various aldehydes to give the corresponding hydrazones. The antibacterial activity was evaluated in vitro by minimum inhibitory concentration (MIC) against Agrobacterium tumefaciens (A. tumefaciens), Erwinia carotovora (E. carotovora), Corynebacterium fascians (C. fascians) and Pseudomonas solanacearum (P. solanacearum). MIC result demonstrated that salicylaldehyde(1H-benzimidazol-1-yl)acetohydrazone (4) was the most active compound (MIC = 20, 35, 25 and 30 mg/L against A. tumefaciens, C. fascians, E. carotovora and P. solanacearum, respectively). Quantitative structure activity relationship (QSAR) investigation using Hansch analysis was applied to find out the correlation between antibacterial activity and physicochemical properties. Various physicochemical descriptors and experimentally determined MIC values for different microorganisms were used as independent and dependent variables, respectively. pMICs of the compounds exhibited good correlation (r = 0.983, 0.914, 0.960 and 0.958 for A. tumefaciens, C. fascians, E. carotovora and P. solanacearum, respectively) with the prediction made by the model. QSAR study revealed that the hydrophobic parameter (ClogP), the aqueous solubility (LogS), calculated molar refractivity, topological polar surface area and hydrogen bond acceptor were found to have overall significant correlation with antibacterial activity. The statistical results of training set, correlation coefficient (r and r (2)), the ratio between regression and residual variances (f, Fisher's statistic), the standard error of estimates and

  15. Quantitative structure-interaction relationship analysis of 1,4-dihydropyridine drugs in concomitant administration with grapefruit juice.

    Science.gov (United States)

    Uesawa, Y; Mohri, K

    2012-03-01

    Quantitative structure-interaction relationship (QSIR) analyses of 1,4-dihydropyridine drugs were performed on grapefruit juice interaction potentials to characterize the interaction and evaluate drugs not yet tested in clinical research. AUC ratios of drugs with and without grapefruit juice ingestion were estimated as grapefruit juice interaction potentials from clinical studies on dihydropyridine drugs such as amlodipine, azelnidipine, benidipine, cilnidipine, felodipine, manidipine, nicardipine, nifedipine, nimodipine, nisoldipine, and pranidipine. The minimal energy conformation in each dihydropyridine drug was searched for using Merck Molecular Force Field (MMFFaq), and then geometry optimization was performed by density-functional-theory (DFT) calculation (B3LYP/6-31G**). The geometric, electronic, and physicochemical features including molecular size, dipole moment, total energy, HOMO/LUMO energies, and logP values were then obtained. Dragon descriptors were also calculated by optimized 3D-structures. The relation between the potentials and over 1000 of the molecular properties was investigated using statistical techniques including partial least squares analysis with genetic algorithm (GA-PLS) to a variable subset selection. Some PLS regression equations including logP values and dragon descriptors as explanatory variables were constructed in which the maximal contribution coefficient was 94%. These models could be applied to estimate the interaction potentials of other dihydropyridine drugs that have gone unreported in interactions with drugs such as aranidipine, barnidipine, clevidipine, lemildipine, lercanidipine, niguldipine, niludipine, and nilvadipine. In the assessment of major dihydropyridines, amlodipine was found to be the safest drug to avoid interactions among the drugs investigated in the present study.

  16. Three dimensional quantitative structure-toxicity relationship modeling and prediction of acute toxicity for organic contaminants to algae.

    Science.gov (United States)

    Jin, Xiangqin; Jin, Minghao; Sheng, Lianxi

    2014-08-01

    Although numerous chemicals have been identified to have significant toxicological effect on aquatic organisms, there is still lack of a reliable, high-throughput approach to evaluate, screen and monitor the presence of organic contaminants in aquatic system. In the current study, we proposed a synthetic pipeline to automatically model and predict the acute toxicity of chemicals to algae. In the procedure, a new alignment-free three dimensional (3D) structure characterization method was described and, with this method, several 3D-quantitative structure-toxicity relationship (3D-QSTR) models were developed, from which two were found to exhibit strong internal fitting ability and high external predictive power. The best model was established by Gaussian process (GP), which was further employed to perform extrapolation on a random compound library consisting of 1014 virtually generated substituted benzenes. It was found that (i) substitution number can only exert slight influence on chemical׳s toxicity, but low-substituted benzenes seem to have higher toxicity than those of high-substituted entities, and (ii) benzenes substituted by nitro group and halogens exhibit high acute toxicity as compared to other substituents such as methyl and carboxyl groups. Subsequently, several promising candidates suggested by computational prediction were assayed by using a standard algal growth inhibition test. Consequently, four substituted benzenes, namely 2,3-dinitrophenol, 2-chloro-4-nitroaniline, 1,2,3-trinitrobenzene and 3-bromophenol, were determined to have high acute toxicity to Scenedesmus obliquus, with their EC50 values of 2.5±0.8, 10.5±2.1, 1.4±0.2 and 42.7±5.4μmol/L, respectively.

  17. Development of acute toxicity quantitative structure activity relationships (QSAR) and their use in linear alkylbenzene sulfonate species sensitivity distributions.

    Science.gov (United States)

    Belanger, Scott E; Brill, Jessica L; Rawlings, Jane M; Price, Brad B

    2016-07-01

    Linear Alkylbenzene Sulfonate (LAS) is high tonnage and widely dispersed anionic surfactant used by the consumer products sector. A range of homologous structures are used in laundry applications that differ primarily on the length of the hydrophobic alkyl chain. This research summarizes the development of a set of acute toxicity QSARs (Quantitative Structure Activity Relationships) for fathead minnows (Pimephales promelas) and daphnids (Daphnia magna, Ceriodaphnia dubia) using accepted test guideline approaches. A series of studies on pure chain length LAS from C10 to C14 were used to develop the QSARs and the robustness of the QSARs was tested by evaluation of two technical mixtures of differing compositions. All QSARs were high quality (R(2) were 0.965-0.997, p < 0.0001). Toxicity normalization employing QSARs is used to interpret a broader array of tests on LAS chain length materials to a diverse group of test organisms with the objective of developing Species Sensitivity Distributions (SSDs) for various chain lengths of interest. Mixtures include environmental distributions measured from exposure monitoring surveys of wastewater effluents, various commercial mixtures, or specific chain lengths. SSD 5th percentile hazardous concentrations (HC5s) ranged from 0.129 to 0.254 mg/L for wastewater effluents containing an average of 11.26-12 alkyl carbons. The SSDs are considered highly robust given the breadth of species (n = 19), use of most sensitive endpoints from true chronic studies and the quality of the underlying statistical properties of the SSD itself. The data continue to indicate a low hazard to the environment relative to expected environmental concentrations.

  18. Synthesis and quantitative structure-activity relationship (QSAR) study of novel isoxazoline and oxime derivatives of podophyllotoxin as insecticidal agents.

    Science.gov (United States)

    Wang, Yi; Shao, Yonghua; Wang, Yangyang; Fan, Lingling; Yu, Xiang; Zhi, Xiaoyan; Yang, Chun; Qu, Huan; Yao, Xiaojun; Xu, Hui

    2012-08-29

    In continuation of our program aimed at the discovery and development of natural-product-based insecticidal agents, 33 isoxazoline and oxime derivatives of podophyllotoxin modified in the C and D rings were synthesized and their structures were characterized by Proton nuclear magnetic resonance ((1)H NMR), high-resolution mass spectrometry (HRMS), electrospray ionization-mass spectrometry (ESI-MS), optical rotation, melting point (mp), and infrared (IR) spectroscopy. The stereochemical configurations of compounds 5e, 5f, and 9f were unambiguously determined by X-ray crystallography. Their insecticidal activity was evaluated against the pre-third-instar larvae of northern armyworm, Mythimna separata (Walker), in vivo. Compounds 5e, 9c, 11g, and 11h especially exhibited more promising insecticidal activity than toosendanin, a commercial botanical insecticide extracted from Melia azedarach . A genetic algorithm combined with multiple linear regression (GA-MLR) calculation is performed by the MOBY DIGS package. Five selected descriptors are as follows: one two-dimensional (2D) autocorrelation descriptor (GATS4e), one edge adjacency indice (EEig06x), one RDF descriptor (RDF080v), one three-dimensional (3D) MoRSE descriptor (Mor09v), and one atom-centered fragment (H-052) descriptor. Quantitative structure-activity relationship studies demonstrated that the insecticidal activity of these compounds was mainly influenced by many factors, such as electronic distribution, steric factors, etc. For this model, the standard deviation error in prediction (SDEP) is 0.0592, the correlation coefficient (R(2)) is 0.861, and the leave-one-out cross-validation correlation coefficient (Q(2)loo) is 0.797.

  19. Some Structure Properties of the Cyclic Fuzzy Group Family

    Institute of Scientific and Technical Information of China (English)

    Hacl Akta(s); Naim (C)a(g)man

    2005-01-01

    In crisp environment, the notion of cyclic group on a set is well known. We study an extension of this classical notion to the fuzzy sets to define the concept of cyclic fuzzy subgroups. By using these cyclic fuzzy subgroups, we then define a cyclic fuzzy group family and investigate its structure properties.

  20. Reducing Behavioural to Structural Properties of Programs with Procedures

    NARCIS (Netherlands)

    Gurov, D.; Huisman, M.; Jones, N.D.; Müller-Olm, M.

    2009-01-01

    There is an intimate link between program structure and behaviour. Exploiting this link to phrase program correctness problems in terms of the structural properties of a program graph rather than in terms of its unfoldings is a useful strategy for making analyses more tractable. This paper presents

  1. In Silico Quantitative Structure-Activity Relationship Studies on P-gp Modulators of Tetrahydroisoquinoline-Ethyl-Phenylamine Series

    Directory of Open Access Journals (Sweden)

    Kothandan Gugan

    2011-01-01

    Full Text Available Abstract Background Multidrug resistance (MDR is a major obstacle in cancer chemotherapy. The drug efflux by a transport protein is the main reason for MDR. In humans, MDR mainly occurs when the ATP-binding cassette (ABC family of proteins is overexpressed simultaneously. P-glycoprotein (P-gp is most commonly associated with human MDR; it utilizes energy from adenosine triphosphate (ATP to transport a number of substrates out of cells against concentration gradients. By the active transport of substrates against concentration gradients, intracellular concentrations of substrates are decreased. This leads to the cause of failure in cancer chemotherapy. Results Herein, we report Topomer CoMFA (Comparative Molecular Field Analysis and HQSAR (Hologram Quantitative Structure Activity Relationship models for third generation MDR modulators. The Topomer CoMFA model showed good correlation between the actual and predicted values for training set molecules. The developed model showed cross validated correlation coefficient (q2 = 0.536 and non-cross validated correlation coefficient (r2 = 0.975 with eight components. The best HQSAR model (q2 = 0.777, r2 = 0.956 with 5-8 atom counts was used to predict the activity of test set compounds. Both models were validated using test set compounds, and gave a good predictive values of 0.604 and 0.730. Conclusions The contour map near R1 indicates that substitution of a bulkier and polar group to the ortho position of the benzene ring enhances the inhibitory effect. This explains why compounds with a nitro group have good inhibitory potency. Molecular fragment analyses shed light on some essential structural and topological features of third generation MDR modulators. Fragments analysis showed that the presence of tertiary nitrogen, a central phenyl ring and an aromatic dimethoxy group contributed to the inhibitory effect. Based on contour map information and fragment information, five new molecules with variable R1

  2. The influence of R and S configurations of a series of amphetamine derivatives on quantitative structure-activity relationship models

    Energy Technology Data Exchange (ETDEWEB)

    Fresqui, Maira A.C., E-mail: maira@iqsc.usp.br [Institute of Chemistry of Sao Carlos, University of Sao Paulo, Av. Trabalhador Sao-carlense, 400, POB 780, 13560-970 Sao Carlos, SP (Brazil); Ferreira, Marcia M.C., E-mail: marcia@iqm.unicamp.br [Institute of Chemistry, University of Campinas - UNICAMP, POB 6154, 13083-970 Campinas, SP (Brazil); Trsic, Milan, E-mail: cra612@gmail.com [Institute of Chemistry of Sao Carlos, University of Sao Paulo, Av. Trabalhador Sao-carlense, 400, POB 780, 13560-970 Sao Carlos, SP (Brazil)

    2013-01-08

    Highlights: Black-Right-Pointing-Pointer The QSAR model is not dependent of ligand conformation. Black-Right-Pointing-Pointer Amphetamines were analyzed by quantum chemical, steric and hydrophobic descriptors. Black-Right-Pointing-Pointer CHELPG atomic charges on the benzene ring are one of the most important descriptors. Black-Right-Pointing-Pointer The PLS models built were extensively validated. Black-Right-Pointing-Pointer Manual docking supports the QSAR results by pi-pi stacking interactions. - Abstract: Chiral molecules need special attention in drug design. In this sense, the R and S configurations of a series of thirty-four amphetamines were evaluated by quantitative structure-activity relationship (QSAR). This class of compounds has antidepressant, anti-Parkinson and anti-Alzheimer effects against the enzyme monoamine oxidase A (MAO A). A set of thirty-eight descriptors, including electronic, steric and hydrophobic ones, were calculated. Variable selection was performed through the correlation coefficients followed by the ordered predictor selection (OPS) algorithm. Six descriptors (CHELPG atomic charges C3, C4 and C5, electrophilicity, molecular surface area and log P) were selected for both configurations and a satisfactory model was obtained by PLS regression with three latent variables with R{sup 2} = 0.73 and Q{sup 2} = 0.60, with external predictability Q{sup 2} = 0.68, and R{sup 2} = 0.76 and Q{sup 2} = 0.67 with external predictability Q{sup 2} = 0.50, for R and S configurations, respectively. To confirm the robustness of each model, leave-N-out cross validation (LNO) was carried out and the y-randomization test was used to check if these models present chance correlation. Moreover, both automated or a manual molecular docking indicate that the reaction of ligands with the enzyme occurs via pi-pi stacking interaction with Tyr407, inclined face-to-face interaction with Tyr444, while aromatic hydrogen-hydrogen interactions with Tyr197 are preferable

  3. Structural Properties of Liquid SiC during Rapid Solidification

    Directory of Open Access Journals (Sweden)

    WanJun Yan

    2013-01-01

    Full Text Available The rapid solidification of liquid silicon carbide (SiC is studied by molecular dynamic simulation using the Tersoff potential. The structural properties of liquid and amorphous SiC are analyzed by the radial distribution function, angular distribution function, coordination number, and visualization technology. Results show that both heteronuclear and homonuclear bonds exist and no atomic segregation occurs during solidification. The bond angles of silicon and carbon atoms are distributed at around 109° and 120°, respectively, and the average coordination number is <4. Threefold carbon atoms and fourfold silicon atoms are linked together by six typical structures and ultimately form a random network of amorphous structure. The simulated results help understand the structural properties of liquid and amorphous SiC, as well as other similar semiconductor alloys.

  4. Liposomes: structure, properties and methods of curative administration in organism

    Directory of Open Access Journals (Sweden)

    M. A. Kisyakova

    2010-07-01

    Full Text Available A review of data from scientific sources, devoted to problems of liposomes’ structure, properties and processes of formation was made. Advantages of liposomes used for medical purposes are shown. Methods of liposomes administration in an organism are characterised. Data on mechanisms of interaction between liposomes and cells, peculiarities of liposomes’ lipids composition and dependence of its tropism to definite organs and tissues are generalised.

  5. A new two-dimensional approach to quantitative prediction for collision cross-section of more than 110 singly protonated peptides by a novel moecular electronegativity-interaction vector through quantitative structure-spectrometry relationship studies

    Institute of Scientific and Technical Information of China (English)

    ZHOU Peng; MEI Hu; TIAN Feifei; WANG Jiaona; WU Shirong; LI Zhiliang

    2007-01-01

    Based on two-dimensional topological characters,a novel method called molecular electronegativityinteraction vector(MEIV)is proposed to parameterize molecular structures.Applying MEIV into quantitative structure-spectrometry relationship studies on ion mobility spectrometry collision cross-sections of 113 singly protonated peptides,three models were strictly obtained,with correlative coefficient r and leave-one-out cross-validation q of 0.983,0.979,0.981,0.979 and 0.980,0.978,respectively.Thus,the MEIV is confirmed to be potent to structural characterizations and property predictions for organic and biologic molecules.

  6. Receptor binding profiles and quantitative structure-affinity relationships of some 5-substituted-N,N-diallyltryptamines.

    Science.gov (United States)

    Cozzi, Nicholas V; Daley, Paul F

    2016-02-01

    N,N-Diallyltryptamine (DALT) and 5-methoxy-N,N-diallyltryptamine (5-MeO-DALT) are two tryptamines synthesized and tested by Alexander Shulgin. In self-experiments, 5-MeO-DALT was reported to be psychoactive in the 12-20mg range, while the unsubstituted compound DALT had few discernible effects in the 42-80 mg range. Recently, 5-MeO-DALT has been used in nonmedical settings for its psychoactive effects, but these effects have been poorly characterized and little is known of its pharmacological properties. We extended the work of Shulgin by synthesizing additional 5-substituted-DALTs. We then compared them to DALT and 5-MeO-DALT for their binding affinities at 45 cloned receptors and transporter proteins. Based on in vitro binding affinity, we identified 27 potential receptor targets for the 5-substituted-DALT compounds. Five of the DALT compounds had affinity in the 10-80 nM range for serotonin 5-HT1A and 5-HT2B receptors, while the affinity of DALT itself at 5-HT1A receptors was slightly lower at 100 nM. Among the 5-HT2 subtypes, the weakest affinity was at 5-HT2A receptors, spanning 250-730 nM. Five of the DALT compounds had affinity in the 50-400 nM range for serotonin 5-HT1D, 5-HT6, and 5-HT7 receptors; again, it was the unsubstituted DALT that had the weakest affinity at all three subtypes. The test drugs had even weaker affinity for 5-HT1B, 5-HT1E, and 5-HT5A subtypes and little or no affinity for the 5-HT3 subtype. These compounds also had generally nanomolar affinities for adrenergic α2A, α2B, and α2C receptors, sigma receptors σ1 and σ2, histamine H1 receptors, and norepinephrine and serotonin uptake transporters. They also bound to other targets in the nanomolar-to-low micromolar range. Based on these binding results, it is likely that multiple serotonin receptors, as well as several nonserotonergic sites are important for the psychoactive effects of DALT drugs. To learn whether any quantitative structure-affinity relationships existed, we evaluated

  7. Molecular Modeling on Berberine Derivatives toward BuChE: An Integrated Study with Quantitative Structure-Activity Relationships Models, Molecular Docking, and Molecular Dynamics Simulations.

    Science.gov (United States)

    Fang, Jiansong; Pang, Xiaocong; Wu, Ping; Yan, Rong; Gao, Li; Li, Chao; Lian, Wenwen; Wang, Qi; Liu, Ai-lin; Du, Guan-hua

    2016-05-01

    A dataset of 67 berberine derivatives for the inhibition of butyrylcholinesterase (BuChE) was studied based on the combination of quantitative structure-activity relationships models, molecular docking, and molecular dynamics methods. First, a series of berberine derivatives were reported, and their inhibitory activities toward butyrylcholinesterase (BuChE) were evaluated. By 2D- quantitative structure-activity relationships studies, the best model built by partial least-square had a conventional correlation coefficient of the training set (R(2)) of 0.883, a cross-validation correlation coefficient (Qcv2) of 0.777, and a conventional correlation coefficient of the test set (Rpred2) of 0.775. The model was also confirmed by Y-randomization examination. In addition, the molecular docking and molecular dynamics simulation were performed to better elucidate the inhibitory mechanism of three typical berberine derivatives (berberine, C2, and C55) toward BuChE. The predicted binding free energy results were consistent with the experimental data and showed that the van der Waals energy term (ΔEvdw) difference played the most important role in differentiating the activity among the three inhibitors (berberine, C2, and C55). The developed quantitative structure-activity relationships models provide details on the fine relationship linking structure and activity and offer clues for structural modifications, and the molecular simulation helps to understand the inhibitory mechanism of the three typical inhibitors. In conclusion, the results of this study provide useful clues for new drug design and discovery of BuChE inhibitors from berberine derivatives.

  8. Improvement of Radar Quantitative Precipitation Estimation Based on Real-Time Adjustments to Z-R Relationships and Inverse Distance Weighting Correction Schemes

    Institute of Scientific and Technical Information of China (English)

    WANG Gaili; LIU Liping; DING Yuanyuan

    2012-01-01

    The errors in radar quantitative precipitation estimations consist not only of systematic biases caused by random noises but also spatially nonuniform biases in radar rainfall at individual rain-gauge stations.In this study,a real-time adjustment to the radar reflectivity-rainfall rates (Z R) relationship scheme and the gauge-corrected,radar-based,estimation scheme with inverse distance weighting interpolation was developed.Based on the characteristics of the two schemes,the two-step correction technique of radar quantitative precipitation estimation is proposed.To minimize the errors between radar quantitative precipitation estimations and rain gauge observations,a real-time adjustnent to the Z-R relationship scheme is used to remove systematic bias on the time-domain.The gauge-corrected,radar-based,estination scheme is then used to eliminate non-uniform errors in space.Based on radar data and rain gauge observations near the Huaihe River,the two-step correction technique was evaluated using two heavy-precipitation events.The results show that the proposed scheme improved not only in the underestination of rainfall but also reduced the root-mean-square error and the mean relative error of radar-rain gauge pairs.

  9. Quantitative Structure Property Relations (QSPR) for Predicting Molar Diamagnetic Susceptibilities, χm, of Inorganic Compounds

    Institute of Scientific and Technical Information of China (English)

    MU,Lai-Long; HE,Hong-Mei; FENG,Chang-Jun

    2007-01-01

    For predicting the molar diamagnetic susceptibilities of inorganic compounds, a novel connectivity index mG based on adjacency matrix of molecular graphs and ionic parameter gi was proposed. The gi is defined as gi= (ni0.5-0.91)4·xi0.5/Zi0.5, where Zi, ni, xi are the valence, the outer electronic shell primary quantum number, and the electronegativity of atom I respectively. The good QSPR models for the molar diamagnetic susceptibilities can be constructed from 0G and 1G by using multivariate linear regression (MLR) method and artificial neural network (NN) method. The correlation coefficient r, standard error, and average absolute deviation of the MLR model and NN model are 0.9868, 5.47 cgs, 4.33 cgs, 0.9885, 5.09 cgs and 4.06 cgs, respectively, for the 144 inorganic compounds. The cross-validation by using the leave-one-out method demonstrates that the MLR model is highly reliable from the point of view of statistics. The average absolute deviations of predicted values of the molar diamagnetic susceptibility of other 62 inorganic compounds (test set) are 4.72 cgs and 4.06 cgs for the MLR model and NN model. The results show that the current method is more effective than literature methods for estimating the molar diamagnetic susceptibility of an inorganic compound. Both MLR and NN methods can provide acceptable models for the prediction of the molar diamagnetic susceptibilities. The NN model for the molar diamagnetic susceptibilities appears more reliable than the MLR model.

  10. Relation between Eating Disorder Tendency and Family Relationships in Adolescence : Quantitative Analysis of EDI-91 and Kinetic Family Drawings

    OpenAIRE

    奥田, 紗史美

    2007-01-01

    Tendency for developing eating disorders and the family relationships of adolescents was investigated. The Eating Disorder Questionnaire-91 (EDI-91) was administered to non-clinical, adolescent men and women, and the characteristics of their EDI-91 scores were examined. Moreover, the link between the tendency for eating disorders and family relationships were clarified. Results of factor analysis of EDI-91 scores suggested a 10-factor structure. The results also confirmed the reliability of t...

  11. Mechanical and structural properties of sputtered Ni/Ti multilayers

    Energy Technology Data Exchange (ETDEWEB)

    Senthil Kumar, M.; Boeni, P.; Tixier, S.; Clemens, D.; Horisberger, M. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1997-09-01

    Ni/Ti bilayers have been prepared by dc-magnetron sputtering in order to study their mechanical and structural properties. A remarkable reduction of stress is observed when the Ni layers are sputtered reactively in argon with a high partial pressure of air. The high angle x-ray diffraction studies show a tendency towards amorphisation of the Ni layers with increasing air flow. The low angle measurements indicate a substantial reduction of interdiffusion resulting in smoother interfaces with increasing air content. (author) 2 figs., 2 refs.

  12. Structure-property relations in polymers: Spectroscopy and performance

    Energy Technology Data Exchange (ETDEWEB)

    Urban, M.W.; Craver, C.D. [eds.

    1993-12-31

    The `Structure-Property Relations in Polymers` volume was developed from a symposium sponsored by the Division of Polymeric Materials: Science and Engineering at the 201st National Meeting of the American Chemical Society in April, 1991. Topics discussed are related to: Fundamental Concepts in Spectroscopy Polymers; Crystalline Polymers and Copolymers; Surfaces and Interfaces of Polymers; Spectroscopic Approaches to Polymers in Solutions and Polymer Networks; Spectroscopy and Thermally Induced process in Polymers; and Polymer Analysis and Surface Modification. The volume details new spectroscopic methods of analysis including Fourier Transform Infrared, Raman, Vibrational Spectroscopy, and Fluorescence Methods. Several papers cover the effects of radiation on polymers.

  13. Cyclotide structure-activity relationships: qualitative and quantitative approaches linking cytotoxic and anthelmintic activity to the clustering of physicochemical forces.

    Directory of Open Access Journals (Sweden)

    Sungkyu Park

    Full Text Available Cyclotides are a family of plant-derived proteins that are characterized by a cyclic backbone and a knotted disulfide topology. Their cyclic cystine knot (CCK motif makes them exceptionally resistant to thermal, chemical, and enzymatic degradation. Cyclotides exert much of their biological activity via interactions with cell membranes. In this work, we qualitatively and quantitatively analyze the cytotoxic and anthelmintic membrane activities of cyclotides. The qualitative and quantitative models describe the potency of cyclotides using four simple physicochemical terms relevant to membrane contact. Specifically, surface areas of the cyclotides representing lipophilic and hydrogen bond donating properties were quantified and their distribution across the molecular surface was determined. The resulting quantitative structure-activity relation (QSAR models suggest that the activity of the cyclotides is proportional to their lipophilic and positively charged surface areas, provided that the distribution of these surfaces is asymmetric. In addition, we qualitatively analyzed the physicochemical differences between the various cyclotide subfamilies and their effects on the cyclotides' orientation on the membrane and membrane activity.

  14. Validity of semi-quantitative scale for brain MRI in unilateral cerebral palsy due to periventricular white matter lesions: Relationship with hand sensorimotor function and structural connectivity

    Directory of Open Access Journals (Sweden)

    Simona Fiori

    2015-01-01

    Conclusion: The sqMRI scale demonstrates first evidence of construct validity against impaired motor and sensory function measures and brain structural connectivity in a cohort of children with UCP due to PWM lesions. More severe lesions correlated with poorer paretic hand sensorimotor function and impaired structural connectivity in the hemisphere contralateral to the clinical side of hemiplegia. The quantitative structural MRI scoring may be a useful clinical tool for studying brain structure–function relationships but requires further validation in other populations of CP.

  15. 3D-Quantitative Structure—Activity Relationships of Cyanoacrylate Inhibitors%氰基丙烯酸酯类化合物的3D-QSAR研究

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    3D-Quantitative Structure—Activity Relationships of a series of cyanoacrylate inhibitors which are known to act by blocking photosynthetic electron transport close to photosystem II reaction center in the thylakoid membranes of plant chloroplasts have been investigated using comparative molecular field analysis(CoMFA). The active conformations of the title compounds were obtained by constrained systematic search program. The resulting CoMFA model with considerable predictive ability shows that the contribution of steric effects for activities of cyanoacrylate inhibitors is more important than electrostatic effects.

  16. Structural properties of effective potential model by liquid state theories

    Institute of Scientific and Technical Information of China (English)

    Xiang Yuan-Tao; Andrej Jamnik; Yang Kai-Wei

    2010-01-01

    This paper investigates the structural properties of a model fluid dictated by an effective inter-particle oscillatory potential by grand canonical ensemble Monte Carlo (GCEMC) simulation and classical liquid state theories. The chosen oscillatory potential incorporates basic interaction terms used in modeling of various complex fluids which is composed of mesoscopic particles dispersed in a solvent bath, the studied structural properties include radial distribution function in bulk and inhomogeneous density distribution profile due to influence of several external fields. The GCEMC results are employed to test the validity of two recently proposed theoretical approaches in the field of atomic fluids. One is an Ornstein-Zernike integral equation theory approach; the other is a third order + second order perturbation density functional theory. Satisfactory agreement between the GCEMC simulation and the pure theories fully indicates the ready adaptability of the atomic fluid theories to effective model potentials in complex fluids, and classifies the proposed theoretical approaches as convenient tools for the investigation of complex fluids under the single component macro-fluid approximation.

  17. Thermodynamic and structural properties of Bi-based liquid alloys

    Science.gov (United States)

    Yadav, S. K.; Jha, L. N.; Adhikari, D.

    2015-10-01

    Thermodynamic and microscopic structural properties of two Bi-based liquid alloys, such as In-Bi at 900 K and Tl-Bi at 750 K have been studied employing the regular associated solution model. We have estimated the mole fractions of the complexes and the free monomers assuming the existence of complexes In2 Bi in In-Bi melt and TlBi in Tl-Bi melt. The thermodynamic properties have been studied by computing the Gibbs free energy of mixing, enthalpy of mixing, entropy of mixing and activities of the monomers. The compositional contributions of the heat associated with the formation of complexes and the heat of mixing of the monomers to the net enthalpy change has also been studied. The structural properties of the liquid alloys have been studied by computing concentration fluctuation in the long-wavelength limit, chemical short-range order parameter and the ratio of mutual to intrinsic diffusion coefficients. For both of the alloy systems, the theoretical as well as the experimental values of SCC (0) are found to be lower than the corresponding ideal values over the whole composition range, indicating the hetero-coordinating nature of Bi-In and Bi-Tl alloy melts. All the interaction energy parameters are found to be negative and temperature dependent, and both the alloy systems are found to be weakly interacting.

  18. Comparison of radiotracer and biochemical methods for the quantitation of experimental myocardial infarct weight: in vitro relationships

    Energy Technology Data Exchange (ETDEWEB)

    Kronenberg, M.W.; Ettinger, U.R.; Wilson, G.A.; Schenk, E.A.; Cohen, J.

    1979-03-01

    Anterior myocardial infarction (MI) was produced in conscious dogs to evaluate the relationships among: (a) cardiac technetium-99m stannous pyrophosphate (TcPPi) accretion, (b) creatine phosphokinase (CPK) depletion, and (c) postmortem MI weight, infarct structure, and histology. In vitro, there was a close relationship between measured MI weight and MI weight calculated by the TcPPi accretion (r = 0.96) or CPK depletion (r = 0.93) in representative cross-sectional MI samples. Cardiac TcPPi accretion and CPK depletion showed a curvilinear relationship over the spectrum of tissue samples. Adjacent to infarcts, there was marked TcPPi uptake and modest CPK depletion where histology suggested ischemia without infarction. Within infarcts, microscopically visible calcium was rare in this series, suggesting little intracellular calcium accumulation, insensitivity of the von Kossa staining technique, and/or other cellular mechanisms to account for Tc-PPi uptake in this conscious dog model without reperfusion.

  19. On the quantitative relationships between environmental parameters and heavy metals pollution in Mediterranean soils using GIS regression-trees

    DEFF Research Database (Denmark)

    Bou Kheir, Rania; Shomar, B.; Greve, Mogens Humlekrog

    2014-01-01

    Soil heavy metal pollution has been and continues to be a worldwide phenomenon that has attracted a great deal of attention from governments and regulatory bodies. In this context, our study used Geographic Information Systems (GIS) and regression-tree modeling (196 trees) to precisely quantify...... as weighted input data in soil pollution prediction models. The developed strongest relationships were associated with Cd and As, variance being equal to 82%, followed by Ni (75%) and Cr (73%) as the weakest relationship. This study also showed that nearness to cities (with a relative importance varying...... the relationships between four toxic heavy metals (Ni, Cr, Cd and As) and sixteen environmental parameters (e.g., parent material, slope gradient, proximity to roads, etc.) in the soils of northern Lebanon (as a case study of Mediterranean landscapes), and to detect the most important parameters that can be used...

  20. RaptorX-Property: a web server for protein structure property prediction.

    Science.gov (United States)

    Wang, Sheng; Li, Wei; Liu, Shiwang; Xu, Jinbo

    2016-07-08

    RaptorX Property (http://raptorx2.uchicago.edu/StructurePropertyPred/predict/) is a web server predicting structure property of a protein sequence without using any templates. It outperforms other servers, especially for proteins without close homologs in PDB or with very sparse sequence profile (i.e. carries little evolutionary information). This server employs a powerful in-house deep learning model DeepCNF (Deep Convolutional Neural Fields) to predict secondary structure (SS), solvent accessibility (ACC) and disorder regions (DISO). DeepCNF not only models complex sequence-structure relationship by a deep hierarchical architecture, but also interdependency between adjacent property labels. Our experimental results show that, tested on CASP10, CASP11 and the other benchmarks, this server can obtain ∼84% Q3 accuracy for 3-state SS, ∼72% Q8 accuracy for 8-state SS, ∼66% Q3 accuracy for 3-state solvent accessibility, and ∼0.89 area under the ROC curve (AUC) for disorder prediction.

  1. Novel anti-tumour barringenol-like triterpenoids from the husks of Xanthoceras sorbifolia Bunge and their three dimensional quantitative structure activity relationships analysis.

    Science.gov (United States)

    Wang, Da; Su, Dan; Yu, Bin; Chen, Chuming; Cheng, Li; Li, Xianzhe; Xi, Ronggang; Gao, Huiyuan; Wang, Xiaobo

    2017-01-01

    The high edible oil content of Xanthoceras sorbifolia Bunge seeds contributes to its economic value. In this study, we analysed the barrigenol-like triterpenoids derived from X. sorbifolia husks. We also identified anti-tumour agents that could enhance the health benefits and medicinal value of X. sorbifolia. We isolated 10 barrigenol triterpenoids, including six new compounds (1-6) and four known compounds (7-10). New compounds 3 and 5 showed significant inhibitory activity against the proliferation of three human tumour cell lines, namely, HepG2, HCT-116 and U87-MG. We determined the relationship between the structures and inhibitory activity of 25 barrigenol triterpenoids and 15 penta-cyclic triterpenoids through analysis of three-dimensional quantitative structure activity relationships (3D-QSAR). The isolation of novel barrigenol derivatives with anti-tumour activity from X. sorbifolia implied that husks of this plant may be a good source of anti-tumour agents.

  2. Comparison between 5,10,15,20-tetraaryl- and 5,15-diarylporphyrins as photosensitizers: synthesis, photodynamic activity, and quantitative structure-activity relationship modeling.

    Science.gov (United States)

    Banfi, Stefano; Caruso, Enrico; Buccafurni, Loredana; Murano, Roberto; Monti, Elena; Gariboldi, Marzia; Papa, Ester; Gramatica, Paola

    2006-06-01

    The synthesis of a panel of seven nonsymmetric 5,10,15,20-tetraarylporphyrins, 13 symmetric and nonsymmetric 5,15-diarylporphyrins, and one 5,15-diarylchlorin is described. In vitro photodynamic activities on HCT116 human colon adenocarcinoma cells were evaluated by standard cytotoxicity assays. A predictive quantitative structure-activity relationship (QSAR) regression model, based on theoretical holistic molecular descriptors, of a series of 34 tetrapyrrolic photosensitizers (PSs), including the 24 compounds synthesized in this work, was developed to describe the relationship between structural features and photodynamic activity. The present study demonstrates that structural features significantly influence the photodynamic activity of tetrapyrrolic derivatives: diaryl compounds were more active with respect to the tetraarylporphyrins, and among the diaryl derivatives, hydroxy-substituted compounds were more effective than the corresponding methoxy-substituted ones. Furthermore, three monoarylporphyrins, isolated as byproducts during diarylporphyrin synthesis, were considered for both photodynamic and QSAR studies; surprisingly they were found to be particularly active photosensitizers.

  3. Augmented multivariate image analysis applied to quantitative structure-activity relationship modeling of the phytotoxicities of benzoxazinone herbicides and related compounds on problematic weeds.

    Science.gov (United States)

    Freitas, Mirlaine R; Matias, Stella V B G; Macedo, Renato L G; Freitas, Matheus P; Venturin, Nelson

    2013-09-11

    Two of major weeds affecting cereal crops worldwide are Avena fatua L. (wild oat) and Lolium rigidum Gaud. (rigid ryegrass). Thus, development of new herbicides against these weeds is required; in line with this, benzoxazinones, their degradation products, and analogues have been shown to be important allelochemicals and natural herbicides. Despite earlier structure-activity studies demonstrating that hydrophobicity (log P) of aminophenoxazines correlates to phytotoxicity, our findings for a series of benzoxazinone derivatives do not show any relationship between phytotoxicity and log P nor with other two usual molecular descriptors. On the other hand, a quantitative structure-activity relationship (QSAR) analysis based on molecular graphs representing structural shape, atomic sizes, and colors to encode other atomic properties performed very accurately for the prediction of phytotoxicities of these compounds against wild oat and rigid ryegrass. Therefore, these QSAR models can be used to estimate the phytotoxicity of new congeners of benzoxazinone herbicides toward A. fatua L. and L. rigidum Gaud.

  4. Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives.

    Science.gov (United States)

    Popelier, P L A; Smith, P J; Chaudry, U A

    2004-11-01

    The mutagenic activity of 23 triazenes and, in a different set, of 24 halogenated hydroxyfuranones (MX derivatives) is quantitatively related to new features of contemporary molecular wave functions. Nowadays affordable computers are powerful enough to rapidly generate geometry-optimised ab initio wave functions at HF/3-21G*, HF/6-31G* and B3LYP/6-311 + G(2d,p) level for all molecules. The bonds of a common molecular skeleton are described by their ab initio bond lengths and local properties provided by the theory of quantum chemical topology (QCT). The chemometric analysis involves two types: one to generate a statistically validated quantitative model, and one to isolate the active center. In the former a genetic algorithm (GA) selects bond descriptors in order to optimise the cross-validation error, q2, followed by a full partial least squares (PLS) analysis, which also yields randomisation statistics. In the latter type principal components (PCs) are constructed from the original bond descriptors and their variables important to the projection (VIPs) are plotted in a histogram. This analysis suggests a preferred mechanistic pathway for the initial hydroxylation of the triazenes, an issue that has remained ambiguous so far. In the case of the hydroxyfuranones the proposed method aids the elucidation of a mechanistic ambivalence.

  5. Quantitative structure-activity relationship (QSAR) models for polycyclic aromatic hydrocarbons (PAHs) dissipation in rhizosphere based on molecular structure and effect size

    Energy Technology Data Exchange (ETDEWEB)

    Ma Bin; Chen Huaihai; Xu Minmin; Hayat, Tahir [Zhejiang Provincial Key Laboratory of Subtropical Soil and Plant Nutrition, College of Environmental and Natural Resource Sciences, Zhejiang University, Hangzhou 310029 (China); He Yan, E-mail: yhe2006@zju.edu.c [Zhejiang Provincial Key Laboratory of Subtropical Soil and Plant Nutrition, College of Environmental and Natural Resource Sciences, Zhejiang University, Hangzhou 310029 (China); Xu Jianming, E-mail: jmxu@zju.edu.c [Zhejiang Provincial Key Laboratory of Subtropical Soil and Plant Nutrition, College of Environmental and Natural Resource Sciences, Zhejiang University, Hangzhou 310029 (China)

    2010-08-15

    Rhizoremediation is a significant form of bioremediation for polycyclic aromatic hydrocarbons (PAHs). This study examined the role of molecular structure in determining the rhizosphere effect on PAHs dissipation. Effect size in meta-analysis was employed as activity dataset for building quantitative structure-activity relationship (QSAR) models and accumulative effect sizes of 16 PAHs were used for validation of these models. Based on the genetic algorithm combined with partial least square regression, models for comprehensive dataset, Poaceae dataset, and Fabaceae dataset were built. The results showed that information indices, calculated as information content of molecules based on the calculation of equivalence classes from the molecular graph, were the most important molecular structural indices for QSAR models of rhizosphere effect on PAHs dissipation. The QSAR model, based on the molecular structure indices and effect size, has potential to be used in studying and predicting the rhizosphere effect of PAHs dissipation. - Effect size based on meta-analysis was used for building PAHs dissipation quantitative structure-activity relationship (QSAR) models.

  6. Molecular field analysis and 3D-quantitative structure-activity relationship study (MFA 3D-QSAR) unveil novel features of bile acid recognition at TGR5.

    Science.gov (United States)

    Macchiarulo, Antonio; Gioiello, Antimo; Thomas, Charles; Massarotti, Alberto; Nuti, Roberto; Rosatelli, Emiliano; Sabbatini, Paola; Schoonjans, Kristina; Auwerx, Johan; Pellicciari, Roberto

    2008-09-01

    Bile acids regulate nongenomic actions through the activation of TGR5, a membrane receptor that is G protein-coupled to the induction of adenylate cyclase. In this work, a training set of 43 bile acid derivatives is used to develop a molecular interaction field analysis (MFA) and a 3D-quantitative structure-activity relationship study (3D-QSAR) of TGR5 agonists. The predictive ability of the resulting model is evaluated using an external set of compounds with known TGR5 activity, and six bile acid derivatives whose unknown TGR5 activity is herein assessed with in vitro luciferase assay of cAMP formation. The results show a good predictive model and indicate a statistically relevant degree of correlation between the TGR5 activity and the molecular interaction fields produced by discrete positions of the bile acid scaffold. This information is instrumental to extend on a quantitative basis the current structure-activity relationships of bile acids as TGR5 modulators and will be fruitful to design new potent and selective agonists of the receptor.

  7. Quantitative relationships between microstructures and electrochemical properties in Si core-SiOx shell nanoparticles for Li-ion battery anodes

    Science.gov (United States)

    Lee, Jeongeun; Koo, Jeongboon; Jang, Boyun; Kim, Sungsoo

    2016-10-01

    Nanoparticles having four different ratios of crystalline silicon (Si) cores and amorphous SiOx shells were synthesized by using a microwave-generated plasma. Their microstructures were analyzed to find quantitative relationships with electrochemical properties. By measuring XRD, SEM, HR-TEM, and Raman spectra of four samples with different core-shell microstructures, the quantitative fractions of crystalline Si core and amorphous SiOx shell in the nanoparticles were calculated. Also, electrochemical properties of the nanoparticles were measured and compared with the calculated fractions. The electrochemical properties such as the initial reversible capacity, the initial coulombic efficiency, and the capacity retention exhibited tendencies remarkably similar to those implied by the calculated fractions. Analysis of each sample's dQ/dV profile also gave us good evidence of understandable relationships between the fractions and electrochemical properties. Details of calculating the fractions from microstructural data are given, with suitable consideration having been given to the fact that several assumptions could lead to errors during the analysis. The approach introduced in this research offers a good means of analysis with which to further the optimal design of nanoparticle microstructure for Li-ion battery anodes.

  8. Quantitative use of fluorescent in situ hybridization to examine relationships between mycolic acid-containing actinomycetes and foaming in activated sludge plants.

    Science.gov (United States)

    Davenport, R J; Curtis, T P; Goodfellow, M; Stainsby, F M; Bingley, M

    2000-03-01

    The formation of viscous foams on aeration basins and secondary clarifiers of activated sludge plants is a common and widespread problem. Foam formation is often attributed to the presence of mycolic acid-containing actinomycetes (mycolata). In order to examine the relationship between the number of mycolata and foam, we developed a group-specific probe targeting the 16S rRNA of the mycolata, a protocol to permeabilize mycolata, and a statistically robust quantification method. Statistical analyses showed that a lipase-based permeabilization method was quantitatively superior to previously described methods (P < 0.05). When mixed liquor and foam samples were examined, most of the mycolata present were rods or cocci, although filamentous mycolata were also observed. A nested analysis of variance showed that virtually all of the measured variance occurred between fields of view and not between samples. On this basis we determined that as few as five fields of view could be used to give a statistically meaningful sample. Quantitative fluorescent in situ hybridization (FISH) was used to examine the relationship between foaming and the concentration of mycolata in a 20-m(3) completely mixed activated sludge plant. Foaming occurred when the number of mycolata exceeded a certain threshold value. Baffling of the plant affected foaming without affecting the number of mycolata. We tentatively estimated that the threshold foaming concentration of mycolata was about 2 x 10(6) cells ml(-1) or 4 x 10(12) cells m(-2). We concluded that quantitative use of FISH is feasible and that quantification is a prerequisite for rational investigation of foaming in activated sludge.

  9. Characterizing Pairwise Social Relationships Quantitatively: Interest-Oriented Mobility Modeling for Human Contacts in Delay Tolerant Networks

    Directory of Open Access Journals (Sweden)

    Jiaxu Chen

    2013-01-01

    Full Text Available Human mobility modeling has increasingly drawn the attention of researchers working on wireless mobile networks such as delay tolerant networks (DTNs in the last few years. So far, a number of human mobility models have been proposed to reproduce people’s social relationships, which strongly affect people’s daily life movement behaviors. However, most of them are based on the granularity of community. This paper presents interest-oriented human contacts (IHC mobility model, which can reproduce social relationships on a pairwise granularity. As well, IHC provides two methods to generate input parameters (interest vectors based on the social interaction matrix of target scenarios. By comparing synthetic data generated by IHC with three different real traces, we validate our model as a good approximation for human mobility. Exhaustive experiments are also conducted to show that IHC can predict well the performance of routing protocols.

  10. Investigation of retention and chiral recognition mechanism using quantitative structure-enantioselectivity retention relationship in high performance liquid chromatography

    Institute of Scientific and Technical Information of China (English)

    CHEN, Hui; LU, Xian-Yu; GAO, Ru-Yu; HUANG, Jun-Min; YANG, Hua-Zheng; WANG, Qin-Sun

    2000-01-01

    The enantiomers of a series of fourteen O-ethyl O-(substituted) phenyl N-isopropyl-phosphoroamidothioates have been separated by high performance liquid chromatography (HPLC) on the Pirkde-type chiral stationary phase. Seven molecular descriptors were lculated and four .significant descriptors were chosen to correlate against the experimental Ink′ values in order to form thequantitative structure-enantioselectivity retention relationships (QSERRs). Through the QSERRs, the retention and enantioselectivity meehanism were examined.

  11. Variances in family carers' quality of life based on selected relationship and caregiving indicators: A quantitative secondary analysis.

    Science.gov (United States)

    Naef, Rahel; Hediger, Hannele; Imhof, Lorenz; Mahrer-Imhof, Romy

    2017-06-01

    To determine subgroups of family carers based on family relational and caregiving variables and to explore group differences in relation to selected carer outcomes. Family caregiving in later life holds a myriad of positive and negative outcomes for family members' well-being. However, factors that constitute family carers' experience and explain variances are less well understood. A secondary data analysis using cross-sectional data from a controlled randomised trial with community-dwelling people 80 years or older and their families. A total of 277 paired data sets of older persons and their family carers were included into the analysis. Data were collected via mailed questionnaires and a geriatric nursing assessment. A two-step cluster analysis was performed to determine subgroups. To discern group differences, appropriate tests for differences with Bonferroni correction were used. Two family carer groups were identified. The low-intensity caregiver group (57% of carers) reported high relationship quality and self-perceived ease of caregiving. In contrast, the high-intensity caregiver group (43% of carers) experienced significantly lower relationship quality, felt less prepared and appraised caregiving as more difficult, time intensive and burdensome. The latter cared for older, frailer and more dependent octogenarians and had significantly lower levels of quality of life and self-perceived health compared to the low-intensity caregiver group. A combination of family relational and caregiving variables differentiates those at risk for adverse outcomes. Family carers of frailer older people tend to experience higher strain, lower relationship quality and ability to work together as a family. Nurses should explicitly assess family carer needs, in particular when older persons are frail. Family carer support interventions should address caregiving preparedness, demand and burden, as well as concerns situated in the relationship. © 2016 John Wiley & Sons Ltd.

  12. Quantitative structure-activity relationships of insecticides and plant growth regulators: comparative studies toward understanding the molecular mechanism of action.

    Science.gov (United States)

    Iwamura, H; Nishimura, K; Fujita, T

    1985-01-01

    Emphasis was put on the comparative quantitative structure-activity approaches to the exploration of action mechanisms of structurally different classes of compounds showing the same type of activity as well as those of the same type of compounds having different actions. Examples were selected from studies performed on insecticides and plant growth regulators, i.e., neurotoxic carbamates, phosphates, pyrethroids and DDT analogs, insect juvenile hormone mimics, and cytokinin agonistic and antagonistic compounds. Similarities and dissimilarities in structures required to elicit activity between compounds classes were revealed in terms of physicochemical parameters, provoking further exploration and evoking insights into the molecular mechanisms of action which may lead to the development of new structures having better qualities. PMID:3905379

  13. Structural properties of maize hybrids established by infrared spectra

    Directory of Open Access Journals (Sweden)

    Radenović Čedomir N.

    2015-01-01

    Full Text Available This paper discusses the application of the infrared (IR spectroscopy method for determination of structural properties of maize hybrid grains. The IR spectrum of maize grain has been registered in the following hybrids: ZP 341, ZP 434 and ZP 505. The existence of spectral bands varying in both number and intensity, as well as their shape, frequency and kinetics have been determined. They have been determined by valence oscillations and deformation oscillations of the following organic compounds: alkanes, alkenes, alkynes, amides, alcohols, ethers, carboxylic acids, esters and aldehydes and ketones, characteristic for biogenic compounds such as carbohydrates, proteins and lipids. In this way, possible changes in the grain structure of observed maize hybrids could be detected.

  14. Nanocomposites: synthesis, structure, properties and new application opportunities

    Directory of Open Access Journals (Sweden)

    Pedro Henrique Cury Camargo

    2009-03-01

    Full Text Available Nanocomposites, a high performance material exhibit unusual property combinations and unique design possibilities. With an estimated annual growth rate of about 25% and fastest demand to be in engineering plastics and elastomers, their potential is so striking that they are useful in several areas ranging from packaging to biomedical applications. In this unified overview the three types of matrix nanocomposites are presented underlining the need for these materials, their processing methods and some recent results on structure, properties and potential applications, perspectives including need for such materials in future space mission and other interesting applications together with market and safety aspects. Possible uses of natural materials such as clay based minerals, chrysotile and lignocellulosic fibers are highlighted. Being environmentally friendly, applications of nanocomposites offer new technology and business opportunities for several sectors of the aerospace, automotive, electronics and biotechnology industries.

  15. Studies on structural properties of clay magnesium ferrite nano composite

    Energy Technology Data Exchange (ETDEWEB)

    Kaur, Manpreet, E-mail: manpreetchem@pau.edu; Singh, Mandeep [Department of Chemistry, Punjab Agricultural University, Ludhiana-141004 (India); Jeet, Kiran, E-mail: kiranjeet@pau.edu; Kaur, Rajdeep [Electron Microscopy and Nanoscience Laboratory, Punjab Agricultural University, Ludhiana-141004 (India)

    2015-08-28

    Magnesium ferrite-bentonite clay composite was prepared by sol-gel combustion method employing citric acid as complexing agent and fuel. The effect of clay on the structural properties was studied with X-ray diffraction (XRD), Fourier transform infrared (FT-IR) Spectroscopy, Scanning electron microscopy (SEM), SEM- Energy dispersive Spectroscope (EDS) and BET surface area analyzer. Decrease in particle size and density was observed on addition of bentonite clay. The BET surface area of nano composite containing just 5 percent clay was 74.86 m{sup 2}/g. Whereas porosity increased from 40.5 per cent for the pure magnesium ferrite to 81.0 percent in the composite showing that nano-composite has potential application as an adsorbent.

  16. STUDY OF GUSTATORY AND STRUCTURAL PROPERTIES OF KEFIR PRODUCT

    Directory of Open Access Journals (Sweden)

    MILENA H. MOMCHILOVA

    2012-06-01

    Full Text Available The subject of the study is the improvement of Kefir culture. For this investigation it was used Kefir culture and two series of experiments were carried out. Yeasts from probiotic strain Saccharomyces boulardii were added in the first series and the lactic acid bacteria (LAB of Streptococcus thermophilus strain, with a polysaccharide activity were added to Kefir culture in the second series. The fermentation conditions were 30°C, duration 16 hours and cooling 4 hours up to 4°C. The characteristics of Kefir were analyzed by determination of: pH, acidity, qualitative reaction for existence of diacetyl, cell number of LAB and yeasts. The structural properties of Kefir were evaluated by microscopic study.

  17. TECHNIQUES FOR THE STUDY OF THE STRUCTURAL PROPERTIES.

    Energy Technology Data Exchange (ETDEWEB)

    FERNANDEZ-GARCIA, M.; RODRIGUEZ, J.A.; MARTINEZ-ARIAS, A.; HANSON, J.C.

    2006-06-30

    The evolution of our understanding of the behavior of oxide nanostructures depends heavily on the structural information obtained from a wide range of physical methods traditionally used in solid state physics, surface science and inorganic chemistry. In this chapter, we describe several techniques that are useful for the characterization of the structural properties of oxide nanostructures: X-ray diffraction (XRD) and scattering, X-ray absorption fine structure (XAFS), Raman spectroscopy, transmission electron microscopy (TEM), scanning tunneling microscopy (STM) and atomic force microscopy (AFM). The ultimate goal is to obtain information about the spatial arrangement of atoms in the nanostructures with precise interatomic distances and bond angles. This may not be possible for complex systems and one may get only partial information about the local geometry or morphology.

  18. Quantitative model of cellulite: three-dimensional skin surface topography, biophysical characterization, and relationship to human perception.

    Science.gov (United States)

    Smalls, Lola K; Lee, Caroline Y; Whitestone, Jennifer; Kitzmiller, W John; Wickett, R Randall; Visscher, Marty O

    2005-01-01

    Gynoid lipodystrophy (cellulite) is the irregular, dimpled skin surface of the thighs, abdomen, and buttocks in 85% of post-adolescent women. The distinctive surface morphology is believed to result when subcutaneous adipose tissue protrudes into the lower reticular dermis, thereby creating irregularities at the surface. The biomechanical properties of epidermal and dermal tissue may also influence severity. Cellulite-affected thigh sites were measured in 51 females with varying degrees of cellulite, in 11 non-cellulite controls, and in 10 male controls. A non-contact high-resolution three-dimensional laser surface scanner was used to quantify the skin surface morphology and determine specific roughness values. The scans were evaluated by experts and naive judges (n=62). Body composition was evaluated via dual-energy x-ray absorptiometry; dermal thickness and the dermal-subcutaneous junction were evaluated via high-resolution 3D ultrasound and surface photography under compression. Biomechanical properties were also measured. The roughness parameters Svm (mean depth of the lowest valleys) and Sdr (ratio between the roughness surface area and the area of the xy plane) were highly correlated to the expert image grades and, therefore, designated as the quantitative measures of cellulite severity. The strength of the correlations among naive grades, expert grades, and roughness values confirmed that the data quantitatively evaluate the human perception of cellulite. Cellulite severity was correlated to BMI, thigh circumference, percent thigh fat, architecture of the dermal-subcutaneous border (ultrasound surface area, red-band SD from compressed images), compliance, and stiffness (negative correlation). Cellulite severity was predicted by the percent fat and the area of the dermal-subcutaneous border. The biomechanical properties did not significantly contribute to the prediction. Comparison of the parameters for females and males further suggest that percent thigh fat

  19. Structural properties of fluorozirconate-based glass ceramics doped with multivalent europium

    Energy Technology Data Exchange (ETDEWEB)

    PaBlick, C.; Müller, O.; Lützenkirchen-Hecht, D.; Frahm, R.; Johnson, J.A.; Schweizer, S. (U. Halle); (Bergische); (Tennessee-C)

    2012-10-10

    The structure/property relationships of fluorochlorozirconate glass ceramics as a function of divalent and trivalent europium (Eu) co-doping and thermal processing have been investigated; the influence of doping ratio on the formation of barium chloride (BaCl2) nanocrystals therein was elucidated. X-ray absorption near-edge structure spectroscopy shows that the post-thermal annealing changes the Eu valence of the as-poured glass slightly, but during the melting process Eu3+ is more strongly reduced to Eu2+, in particular, when doped as a chloride instead of fluoride compound. The Eu2+-to-Eu3+ doping ratio also plays a significant role in chemical equilibrium in the melt. X-ray diffraction measurements indicate that a higher Eu2+ fraction leads to a BaCl2 phase transition from hexagonal to orthorhombic structure at a lower temperature.

  20. Structural properties of fluorozirconate-based glass ceramics doped with multivalent europium

    Energy Technology Data Exchange (ETDEWEB)

    Passlick, C. [Centre for Innovation Competence SiLi-nano registered , Martin Luther University of Halle-Wittenberg, Karl-Freiherr-von-Fritsch-Str. 3, 06120 Halle (Saale) (Germany); Mueller, O.; Luetzenkirchen-Hecht, D.; Frahm, R. [Bergische Universitaet Wuppertal, Gaussstrasse 20, 42097 Wuppertal (Germany); Johnson, J. A. [Department of Biomedical Engineering, University of Tennessee Space Institute, Tullahoma, Tennessee 37388 (United States); Schweizer, S. [Centre for Innovation Competence SiLi-nano registered , Martin Luther University of Halle-Wittenberg, Karl-Freiherr-von-Fritsch-Str. 3, 06120 Halle (Saale) (Germany); Fraunhofer Center for Silicon Photovoltaics CSP, Walter-Huelse-Str. 1, 06120 Halle (Saale) (Germany)

    2011-12-01

    The structure/property relationships of fluorochlorozirconate glass ceramics as a function of divalent and trivalent europium (Eu) co-doping and thermal processing have been investigated; the influence of doping ratio on the formation of barium chloride (BaCl{sub 2}) nanocrystals therein was elucidated. X-ray absorption near-edge structure spectroscopy shows that the post-thermal annealing changes the Eu valence of the as-poured glass slightly, but during the melting process Eu{sup 3+} is more strongly reduced to Eu{sup 2+}, in particular, when doped as a chloride instead of fluoride compound. The Eu{sup 2+}-to-Eu{sup 3+} doping ratio also plays a significant role in chemical equilibrium in the melt. X-ray diffraction measurements indicate that a higher Eu{sup 2+} fraction leads to a BaCl{sub 2} phase transition from hexagonal to orthorhombic structure at a lower temperature.

  1. Structural properties of fluorozirconate-based glass ceramics doped with multivalent europium.

    Science.gov (United States)

    Paßlick, C; Müller, O; Lützenkirchen-Hecht, D; Frahm, R; Johnson, J A; Schweizer, S

    2011-12-01

    The structure/property relationships of fluorochlorozirconate glass ceramics as a function of divalent and trivalent europium (Eu) co-doping and thermal processing have been investigated; the influence of doping ratio on the formation of barium chloride (BaCl(2)) nanocrystals therein was elucidated. X-ray absorption near-edge structure spectroscopy shows that the post-thermal annealing changes the Eu valence of the as-poured glass slightly, but during the melting process Eu(3+) is more strongly reduced to Eu(2+), in particular, when doped as a chloride instead of fluoride compound. The Eu(2+)-to-Eu(3+) doping ratio also plays a significant role in chemical equilibrium in the melt. X-ray diffraction measurements indicate that a higher Eu(2+) fraction leads to a BaCl(2) phase transition from hexagonal to orthorhombic structure at a lower temperature.

  2. Molecular structure-property correlations from optical nonlinearity and thermal-relaxation dynamics.

    Science.gov (United States)

    Bhattacharyya, Indrajit; Priyadarshi, Shekhar; Goswami, Debabrata

    2009-02-01

    We apply ultrafast single beam Z-scan technique to measure saturation absorption coefficients and nonlinear-refraction coefficients of primary alcohols at 1560 nm. The nonlinear effects result from vibronic transitions and cubic nonlinear-refraction. To measure the pure total third-order nonlinear susceptibility, we removed thermal effects with a frequency optimized optical-chopper. Our measurements of thermal-relaxation dynamics of alcohols, from 1560 nm thermal lens pump and 780 nm probe experiments revealed faster and slower thermal-relaxation timescales, respectively, from conduction and convection. The faster timescale accurately predicts thermal-diffusivity, which decreases linearly with alcohol chain-lengths since thermal-relaxation is slower in heavier molecules. The relation between thermal-diffusivity and alcohol chain-length confirms structure-property relationship.

  3. Mass spectrometry based identification of geometric isomers during metabolic stability study of a new cytotoxic sulfonamide derivatives supported by quantitative structure-retention relationships.

    Directory of Open Access Journals (Sweden)

    Mariusz Belka

    Full Text Available A set of 15 new sulphonamide derivatives, presenting antitumor activity have been subjected to a metabolic stability study. The results showed that besides products of biotransformation, some additional peaks occurred in chromatograms. Tandem mass spectrometry revealed the same mass and fragmentation pathway, suggesting that geometric isomerization occurred. Thus, to support this hypothesis, quantitative structure-retention relationships were applied. Human liver microsomes were used as an in vitro model of metabolism. The biotransformation reactions were tracked by liquid chromatography assay and additionally, fragmentation mass spectra were recorded. In silico molecular modeling at a semi-empirical level was conducted as a starting point for molecular descriptor calculations. A quantitative structure-retention relationship model was built applying multiple linear regression based on selected three-dimensional descriptors. The studied compounds revealed high metabolic stability, with a tendency to form hydroxylated biotransformation products. However, significant chemical instability in conditions simulating human body fluids was noticed. According to literature and MS data geometrical isomerization was suggested. The developed in sillico model was able to describe the relationship between the geometry of isomer pairs and their chromatographic retention properties, thus it supported the hypothesis that the observed pairs of peaks are most likely geometric isomers. However, extensive structural investigations are needed to fully identify isomers' geometry. An effort to describe MS fragmentation pathways of novel chemical structures is often not enough to propose structures of potent metabolites and products of other chemical reactions that can be observed in compound solutions at early drug discovery studies. The results indicate that the relatively non-expensive and not time- and labor-consuming in sillico approach could be a good supportive

  4. Use of a (Quantitative) Structure-Activity Relationship [(Q)SAR] model to predict the toxicity of naphthenic acids

    DEFF Research Database (Denmark)

    Frank, Richard; Sanderson, Hans; Kavanagh, Richard

    2010-01-01

    -Activity Relationship ((Q)SAR) model to accurately predict the toxicity of NA-like surrogates was investigated.  The USEPA’s ECOSAR model predicted the toxicity of NA-like surrogates with acceptable accuracy in comparison to observed toxicity values from Vibrio fischeri and Daphnia magna assays, indicating...... that the model has potential to serve as a prioritization tool for identifying NA structures likely to have an increased toxicity.  Investigating NAs of equal MW, the ECOSAR model predicted increased toxic potency for NAs containing fewer carbon rings.  Furthermore, NA structures with a linear grouping of carbon...

  5. Diffusion of arylpropionate non-steroidal anti-inflammatory drugs into the cerebrospinal fluid: a quantitative structure-activity relationship approach.

    Science.gov (United States)

    Péhourcq, Fabienne; Matoga, Myriam; Bannwarth, Bernard

    2004-02-01

    A quantitative structure-activity relationship (QSAR) analysis of a series of arylpropionic acid non-steroidal anti-inflammatory drugs (NSAIDs) has been performed to determine which physicochemical properties of these compounds are involved in their diffusion into the cerebrospinal fluid (CSF). The penetration of eight arylpropionic acid derivatives into CSF was studied in male Wistar rats. After intraperitoneal administration of each compound (5 mg/kg), blood and CSF samples were collected at different times (0.5, 1, 3 and 6 h). The fraction unbound to plasma protein was determined using ultrafiltration. The areas under the curve of the free plasma (AUCF) and CSF (AUCCSF) concentrations were calculated according to the trapezoidal rule. The overall drug transit into CSF was estimated by the ratio RAUC (AUCCSF : AUCF). The lipophilicity was expressed as the chromatographic capacity factor (log kIAM) determined by high-performance liquid chromatography on an immobilized artificial membrane (IAM) column. A significant parabolic relationship was sought between lipophilicity (log kIAM) and the capacity of diffusion across the blood-brain barrier (log RAUC) (r = 0.928; P RAUC > 1). The molecular weight (MW) was included in this parabolic relationship by means of a multiple regression analysis. This physicochemical parameter improved the correlation (r = 0.976; P < 0.005). Based on our findings, diffusion of arylpropionic acid NSAIDs into CSF appears to depend primarily on their lipophilicity and MW.

  6. Theoretical investigations and density functional theory based quantitative structure-activity relationships model for novel cytotoxic platinum(IV) complexes.

    Science.gov (United States)

    Varbanov, Hristo P; Jakupec, Michael A; Roller, Alexander; Jensen, Frank; Galanski, Markus; Keppler, Bernhard K

    2013-01-10

    Octahedral platinum(IV) complexes are promising candidates in the fight against cancer. In order to rationalize the further development of this class of compounds, detailed studies on their mechanisms of action, toxicity, and resistance must be provided and structure-activity relationships must be drawn. Herein, we report on theoretical and QSAR investigations of a series of 53 novel bis-, tris-, and tetrakis(carboxylato)platinum(IV) complexes, synthesized and tested for cytotoxicity in our laboratories. The hybrid DFT functional wb97x was used for optimization of the structure geometry and calculation of the descriptors. Reliable and robust QSAR models with good explanatory and predictive properties were obtained for both the cisplatin sensitive cell line CH1 and the intrinsically cisplatin resistant cell line SW480, with a set of four descriptors.

  7. Theoretical Investigations and Density Functional Theory Based Quantitative Structure–Activity Relationships Model for Novel Cytotoxic Platinum(IV) Complexes

    Science.gov (United States)

    2012-01-01

    Octahedral platinum(IV) complexes are promising candidates in the fight against cancer. In order to rationalize the further development of this class of compounds, detailed studies on their mechanisms of action, toxicity, and resistance must be provided and structure–activity relationships must be drawn. Herein, we report on theoretical and QSAR investigations of a series of 53 novel bis-, tris-, and tetrakis(carboxylato)platinum(IV) complexes, synthesized and tested for cytotoxicity in our laboratories. The hybrid DFT functional wb97x was used for optimization of the structure geometry and calculation of the descriptors. Reliable and robust QSAR models with good explanatory and predictive properties were obtained for both the cisplatin sensitive cell line CH1 and the intrinsically cisplatin resistant cell line SW480, with a set of four descriptors. PMID:23214999

  8. Relationship between quantitative cardiac neuronal imaging with {sup 123}I-meta-iodobenzylguanidine and hospitalization in patients with heart failure

    Energy Technology Data Exchange (ETDEWEB)

    Parker, Matthew W.; Sood, Nitesh [University of Connecticut, School of Medicine Department of Medicine, Farmington, CT (United States); Hartford Hospital, Division of Cardiology, Hartford, CT (United States); Ahlberg, Alan W. [Hartford Hospital, Division of Cardiology, Hartford, CT (United States); Jacobson, Arnold F. [GE Healthcare, Princeton, NJ (United States); Heller, Gary V. [The Intersocietal Accreditation Commission, Ellicott City, MD (United States); Lundbye, Justin B. [University of Connecticut, School of Medicine Department of Medicine, Farmington, CT (United States); The Hospital of Central Connecticut, Division of Cardiology, New Britain, CT (United States)

    2014-09-15

    Hospitalization in patients with systolic heart failure is associated with morbidity, mortality, and cost. Myocardial sympathetic innervation, imaged by {sup 123}I-meta-iodobenzylguanidine ({sup 123}I-mIBG), has been associated with cardiac events in a recent multicenter study. The present analysis explored the relationship between {sup 123}I-mIBG imaging findings and hospitalization. Source documents from the ADMIRE-HF trial were reviewed to identify hospitalization events in patients with systolic heart failure following cardiac neuronal imaging using {sup 123}I-mIBG. Time to hospitalization was analyzed with the Kaplan-Meier method and compared to the mIBG heart-to-mediastinum (H/M) ratio using multiple-failure Cox regression. During 1.4 years of median follow-up, 362 end-point hospitalizations occurred in 207 of 961 subjects, 79 % of whom had H/M ratio <1.6. Among subjects hospitalized for any cause, 88 % had H/M ratio <1.6 and subjects with H/M ratio <1.6 experienced hospitalization earlier than subjects with higher H/M ratios (log-rank p = 0.003). After adjusting for elevated brain natriuretic peptide (BNP) and time since heart failure diagnosis, a low mIBG H/M ratio was associated with cardiac-related hospitalization (HR 1.48, 95 % CI 1.05 - 2.0; p = 0.02). The mIBG H/M ratio may risk-stratify patients with heart failure for cardiac-related hospitalization, especially when used in conjunction with BNP. Further studies are warranted to examine these relationships. (orig.)

  9. Relationships between diffusing capacity for carbon monoxide (D{sub L}CO), and quantitative computed tomography measurements and visual assessment for chronic obstructive pulmonary disease

    Energy Technology Data Exchange (ETDEWEB)

    Nambu, Atsushi, E-mail: nambu-a@gray.plala.or.jp [Department of Radiology, National Jewish Health, 1400 Jackson Street, Denver, CO 80206 (United States); Department of Radiology, Teikyo University Mizonokuchi Hospital (Japan); Zach, Jordan, E-mail: ZachJ@NJHealth.org [Department of Radiology, National Jewish Health, 1400 Jackson Street, Denver, CO 80206 (United States); Schroeder, Joyce, E-mail: Joyce.schroeder@stanfordalumni.org [Department of Radiology, National Jewish Health, 1400 Jackson Street, Denver, CO 80206 (United States); Jin, Gong Yong, E-mail: gyjin@chonbuk.ac.kr [Department of Radiology, National Jewish Health, 1400 Jackson Street, Denver, CO 80206 (United States); Department of Radiology, Chonbuk National University Hospital (Korea, Republic of); Kim, Song Soo, E-mail: haneul88@hanmail.net [Department of Radiology, National Jewish Health, 1400 Jackson Street, Denver, CO 80206 (United States); Department of Radiology, Chungnam National Hospital, Chungnam National University School of Medicine (Korea, Republic of); Kim, Yu-IL, E-mail: kyionly@chonnam.ac.kr [Department of Medicine, National Jewish Health, Denver, CO (United States); Department of Internal Medicine, Chonnam National University Hospital, Gwangju (Korea, Republic of); Schnell, Christina, E-mail: SchnellC@NJHealth.org [Department of Medicine, National Jewish Health, Denver, CO (United States); Bowler, Russell, E-mail: BowlerR@NJHealth.org [Division of Pulmonary Medicine, Department of Medicine, National Jewish Health (United States); Lynch, David A., E-mail: LynchD@NJHealth.org [Department of Radiology, National Jewish Health, 1400 Jackson Street, Denver, CO 80206 (United States)

    2015-05-15

    Highlights: • Quantitative CT measurements significantly correlated with D{sub L}CO/V{sub A}. • 15{sup th} percentile HU had the strongest correlation with D{sub L}CO/V{sub A}. • Visual scoring of emphysema had independent significant correlations with D{sub L}CO/V{sub A}. - Abstract: Purpose: To evaluate the relationships between D{sub L}CO, and Quantitative CT (QCT) measurements and visual assessment of pulmonary emphysema and to test the relative roles of visual and quantitative assessment of emphysema. Materials and methods: The subjects included 199 current and former cigarette smokers from the COPDGene cohort who underwent inspiratory and expiratory CT and also had diffusing capacity for carbon monoxide corrected for alveolar volume (D{sub L}CO/V{sub A}). Quantitative CT measurements included % low attenuation areas (%LAA−950ins = voxels ≤−950 Hounsfield unit (HU), % LAA{sub −910ins}, and % LAA{sub −856ins}), mean CT attenuation and 15th percentile HU value on inspiratory CT, and %LAA{sub −856exp} (voxels ≤−856 HU on expiratory CT). The extent of emphysema was visually assessed using a 5-point grading system. Univariate and multiple variable linear regression analyses were employed to evaluate the correlations between D{sub L}CO/V{sub A} and QCT parameters and visual extent of emphysema. Results: The D{sub L}CO/V{sub A} correlated most strongly with 15th percentile HU (R{sup 2} = 0.440, p < 0.001) closely followed by % LAA{sub −950ins} (R{sup 2} = 0.417, p < 0.001) and visual extent of emphysema (R{sup 2} = 0.411, p < 0.001). Multiple variable analysis showed that visual extent of emphysema and 15th percentile HU were independent significant predictors of D{sub L}CO/V{sub A} at an R{sup 2} of 0.599. Conclusions: 15th percentile HU seems the best parameter to represent the respiratory condition of COPD. Visual and Quantitative CT assessment of emphysema provide complementary information to QCT analysis.

  10. Synthesis, quantitative structure-activity relationship and biological evaluation of 1,3,4-oxadiazole derivatives possessing diphenylamine moiety as potential anticancer agents.

    Science.gov (United States)

    Abdel Rahman, Doaa Ezzat

    2013-01-01

    Synthesis of 2,5-disubstituted-1,3,4-oxadiazole (2a-c), 3-substituted aminomethyl-5-substituted-1,3,4-oxadiazole-2(3H)-thione (4a-m) and 2-substituted thio-5-substituted-1,3,4-oxadiazole (5a, b) had been described. All the synthesized derivatives were screened for anticancer activity against HT29 and MCF7 cancer cell lines using Sulfo-Rodamine B (SRB) standard method. Most of the tested compounds exploited potent antiproliferative activity against HT29 cancer cell line rather than MCF7 cancer cell line. Compounds 2a-c, 4f and 5a exhibited potent cytotoxicity (IC(50) 1.3-2.0 µM) and selectivity against HT29 cancer cell line. Quantitative structure-activity relationship (QSAR) study was applied to find a correlation between the experimental antiproliferative activities of the newly synthesized oxadiazole derivatives with their physicochemical parameter and topological index.

  11. Using quantitative structure activity relationship models to predict an appropriate solvent system from a common solvent system family for countercurrent chromatography separation.

    Science.gov (United States)

    Marsden-Jones, Siân; Colclough, Nicola; Garrard, Ian; Sumner, Neil; Ignatova, Svetlana

    2015-06-12

    Countercurrent chromatography (CCC) is a form of liquid-liquid chromatography. It works by running one immiscible solvent (mobile phase) over another solvent (stationary phase) being held in a CCC column using centrifugal force. The concentration of compound in each phase is characterised by the partition coefficient (Kd), which is the concentration in the stationary phase divided by the concentration in the mobile phase. When Kd is between approximately 0.2 and 2, it is most likely that optimal separation will be achieved. Having the Kd in this range allows the compound enough time in the column to be separated without resulting in a broad peak and long run time. In this paper we report the development of quantitative structure activity relationship (QSAR) models to predict logKd. The QSAR models use only the molecule's 2D structure to predict the molecular property logKd.

  12. Multiobjective optimization on antiplatelet effects of three components combination by quantitative composition-activity relationship modeling and weighted-sum method.

    Science.gov (United States)

    Huang, Yi; Jiang, Wei; Xiao, Yang; Wang, Yi; Wang, Yi

    2014-11-01

    Multicomponent therapeutic has become an increasingly favored strategy for treating complex diseases in recent years. In this study, a multiple objective optimization approach was proposed to design the optimal combination of three components for antiplatelet activity. The platelet aggregation assays induced by three different ways, adenosine diphosphate, arachidonic acid, and collagen, were applied to evaluate the in vitro antiplatelet activities of three active components derived from a traditional Chinese medicine. After analyzing this dataset by quantitative composition-activity relationship modeling, a weighted-sum optimization method was adopted to calculate the optimal ratio between three components for antiplatelet effects. Further experiments validated our method and showed that better antiplatelet activity was exerted by the optimized combination than the individual component or other combinations. Our findings suggested that the proposed multiobjective optimization approach is a novel method for multicomponent drug design.

  13. Relationship Between Ebola Virus Real-Time Quantitative Polymerase Chain Reaction-Based Threshold Cycle Value and Virus Isolation From Human Plasma.

    Science.gov (United States)

    Spengler, Jessica R; McElroy, Anita K; Harmon, Jessica R; Ströher, Ute; Nichol, Stuart T; Spiropoulou, Christina F

    2015-10-01

    We performed a longitudinal analysis of plasma samples obtained from 4 patients with Ebola virus (EBOV) disease (EVD) to determine the relationship between the real-time quantitative reverse transcriptase polymerase chain reaction (qRT-PCR)-based threshold cycle (Ct) value and the presence of infectious EBOV. EBOV was not isolated from plasma samples with a Ct value of >35.5 or >12 days after onset of symptoms. EBOV was not isolated from plasma samples in which anti-EBOV nucleoprotein immunoglobulin G was detected. These data demonstrate the utility of interpreting qRT-PCR results in the context of the course of EBOV infection and associated serological responses for patient-management decisions. Published by Oxford University Press on behalf of the Infectious Diseases Society of America 2015. This work is written by (a) US Government employee(s) and is in the public domain in the US.

  14. Hologram quantitative structure-activity relationship and comparative molecular field analysis studies within a series of tricyclic phthalimide HIV-1 integrase inhibitors.

    Science.gov (United States)

    Magalhães, Uiaran de Oliveira; Souza, Alessandra Mendonça Teles de; Albuquerque, Magaly Girão; Brito, Monique Araújo de; Bello, Murilo Lamim; Cabral, Lucio Mendes; Rodrigues, Carlos Rangel

    2013-01-01

    Acquired immunodeficiency syndrome is a public health problem worldwide caused by the Human immunodeficiency virus (HIV). Treatment with antiretroviral drugs is the best option for viral suppression, reducing morbidity and mortality. However, viral resistance in HIV-1 therapy has been reported. HIV-1 integrase (IN) is an essential enzyme for effective viral replication and an attractive target for the development of new inhibitors. In the study reported here, two- and three-dimensional quantitative structure-activity relationship (2D/3D-QSAR) studies, applying hologram quantitative structure-activity relationship (HQSAR) and comparative molecular field analysis (CoMFA) methods, respectively, were performed on a series of tricyclic phthalimide HIV-1 IN inhibitors. The best HQSAR model (q (2) = 0.802, r (2) = 0.972) was obtained using atoms, bonds, and connectivity as the fragment distinction, a fragment size of 2-5 atoms, hologram length of 61 bins, and six components. The best CoMFA model (q (2) = 0.748, r (2) = 0.974) was obtained with alignment of all atoms of the tricyclic phthalimide moiety (alignment II). The HQSAR contribution map identified that the carbonyl-hydroxy-aromatic nitrogen motif made a positive contribution to the activity of the compounds. Furthermore, CoMFA contour maps suggested that bulky groups in meta and para positions in the phenyl ring would increase the biological activity of this class. The conclusions of this work may lead to a better understanding of HIV-1 IN inhibition and contribute to the design of new and more potent derivatives.

  15. The relationship of bone properties using high resolution peripheral quantitative computed tomography to radiographic components of hip osteoarthritis.

    Science.gov (United States)

    Edwards, M H; Paccou, J; Ward, K A; Jameson, K A; Moss, C; Woolston, J; Javaid, M K; Cooper, C; Dennison, E M

    2017-09-01

    Positive associations between radiographic osteoarthritis (OA) and areal bone mineral density (BMD) have been demonstrated and appear strongest when bony features of OA are considered. To date, these associations have not been assessed using HRpQCT. A total of 318 participants (170 men and 148 women), aged 72.1-81.4 years from a non-selected cohort, underwent HRpQCT of the distal radius and tibia along with hip radiography. Differences in bone microarchitecture were assessed between those with and without osteophytes, sclerosis or joint space narrowing (JSN) in either hip. Men with osteophytes alone had significantly higher radial trabecular volumetric BMD (Tb.vBMD) and radial and tibial trabecular thickness (Tb.Th). Men with both sclerosis and osteophytes had significantly higher cortical volumetric BMD (Ct.vBMD) and cortical thickness (Ct.Th) at the distal tibia than those with osteophytes alone (P < 0.05). These relationships were maintained after adjustment for age and Body Mass Index (BMI), and were not replicated in women. Bone microarchitecture did not differ significantly in those with JSN from those without it in men or women. Our findings suggest higher Tb.vBMD and Tb.Th in men with osteophytosis but higher tibial Ct.vBMD and Ct.Th in men with hip joint sclerosis. These results do however require replication in other cohorts. Copyright © 2017 Osteoarthritis Research Society International. Published by Elsevier Ltd. All rights reserved.

  16. A pilot study of quantitative assessment of mandible advancement using pressure-flow relationship during midazolam sedation.

    Science.gov (United States)

    Ayuse, T; Hoshino, Y; Inazawa, T; Oi, K; Schneider, H; Schwartz, A R

    2006-11-01

    It has been proposed that a titration of the mandibular positioner would be a promising method for predicting the outcome of nasal continuous positive airway pressure (CPAP) therapy. This study was carried out to test the hypothesis that mandible advancement could be evaluated by analysis of inspiratory flow limitation using a titration procedure. To explore its effect, we examined upper airway pressure-flow relationships using a titrated mandible positioner during midazolam sedation. Non-flow limited inspiration occurred when the mandible was advanced 7.1 +/- 1.2 mm from centric occlusion position. In the centric occlusion position (0 mm advancement), Pcrit was -1.9 +/- 2.9 cmH2O and Rua was 23.3 +/- 4.5 cmH2O L(-1) s(-1). In the eMAP position, Pcrit was -7.3 +/- 1.9 cmH2O and Rua was 27.8 +/- 3.3 cmH2O L(-1) s(-1). Essentially no CPAP was required to overcome flow limitation in eMAP position, whereas 3.7 +/- 2.2 cmH2O CPAP was required in centric occlusion position. We conclude that assessing inspiratory flow limitation using a titrated mandible positioner was effective for estimating individual-matched mandible positions.

  17. Quantitative data on the magnitude of the systemic inflammatory response and its relationship with serum measures of iron status.

    Science.gov (United States)

    McSorley, Stephen T; Jones, Iain; McMillan, Donald C; Talwar, Dinesh

    2016-10-01

    The present study aimed to quantify the magnitude of the systemic inflammatory response, measured by C-reactive protein (CRP) and albumin, and its relationship with common serum biochemical measures of iron status including total iron, transferrin, transferrin saturation, and ferritin. Retrospective interrogation of laboratory computer databases at 4 centers between 2006 and 2011 provided results from patients in which serum CRP and albumin had been measured together with iron studies (iron, transferrin, and transferrin saturation, n = 16,522) and ferritin (n = 7,226). Analyte results were categorized into groups according to CRP and albumin. When those groups with CRP 35 g/L, CRP 11-80 mg/L and albumin 25-35 mg/L, and CRP >80 mg/L and albumin serum total iron was 15.0, 7.0, and 3.0 μmol/L, respectively (P serum transferrin concentration was 2.6, 2.0, and 1.3 μmol/L respectively (P serum ferritin was 77, 173, and 445 μg/L respectively (P serum measures of iron status. This association should be taken into account when measures of iron status are requested and interpreted to prevent misdiagnosis. Copyright © 2016 Elsevier Inc. All rights reserved.

  18. Quantitative Relationship between Cadmium Uptake and the Kinetics of Phytochelatin Induction by Cadmium in a Marine Diatom

    Science.gov (United States)

    Wu, Yun; Guo, Zhiqiang; Zhang, Wei; Tan, Qiaoguo; Zhang, Li; Ge, Xinlei; Chen, Mindong

    2016-01-01

    Heavy metals activate the synthesis of phytochelatins (PCs), while the induced PCs might affect metal uptake via chelating intracellular free metals. However, the relationship of PCs to metal uptake is poorly understood. In this study, we examined the kinetics of cadmium (Cd) accumulation and the synthesis of PCs in a marine diatom, Thalassiosira weissflogii, under different irradiance levels. Irradiance alone could not change the concentrations of PCs in the Cd-free treatments, while higher irradiance accelerated the induction of intracellular PCs at the same [Cd2+] level. PC-SH (2 × PC2 + 3 × PC3 + 4 × PC4) was bound with Cd at a stoichiometric ratio of 2 to 49 in our short-term uptake experiments, indicating that PC induction is sufficient to serve as the first line of defense against Cd stress. A positive linear correlation between the induction rate of PCs and the Cd uptake rate was observed, while the ratio of the PC content to intracellular Cd varied greatly when the irradiance was increased several fold. Because metal uptake has been successfully used in predicting acute metal toxicity, our findings are helpful for understanding the role of PCs in metal detoxification and developing PCs as biomarkers for metal sensitivity. PMID:27779209

  19. Quantitative relationship between coronary calcium content and coronary flow reserve as assessed by integrated PET/CT imaging

    Energy Technology Data Exchange (ETDEWEB)

    Curillova, Zelmira [Brigham and Women' s Hospital, Division of Nuclear Medicine and Molecular Imaging, Department of Radiology, Boston, MA (United States); VA Boston Healthcare System, Division of Cardiology, Department of Medicine, West Roxbury, MA (United States); Yaman, Bettina F.; Sitek, Arkadius; El Fakhri, Georges [Brigham and Women' s Hospital, Division of Nuclear Medicine and Molecular Imaging, Department of Radiology, Boston, MA (United States); Dorbala, Sharmila [Brigham and Women' s Hospital, Division of Nuclear Medicine and Molecular Imaging, Department of Radiology, Boston, MA (United States); Brigham and Women' s Hospital, Noninvasive Cardiovascular Imaging Program, Departments of Medicine (Cardiology) and Radiology, Boston, MA (United States); Kwong, Raymond Y. [Harvard Medical School, Division of Cardiovascular Medicine, Department of Medicine, Brigham and Women' s Hospital, Boston, MA (United States); Brigham and Women' s Hospital, Noninvasive Cardiovascular Imaging Program, Departments of Medicine (Cardiology) and Radiology, Boston, MA (United States); Anagnostopoulos, Constantinos [Brigham and Women' s Hospital, Division of Nuclear Medicine and Molecular Imaging, Department of Radiology, Boston, MA (United States); Royal Brompton Hospital, Department of Nuclear Medicine, London (United Kingdom); Di Carli, Marcelo F. [Brigham and Women' s Hospital, Division of Nuclear Medicine and Molecular Imaging, Department of Radiology, Boston, MA (United States); Harvard Medical School, Division of Cardiovascular Medicine, Department of Medicine, Brigham and Women' s Hospital, Boston, MA (United States); Brigham and Women' s Hospital, Noninvasive Cardiovascular Imaging Program, Departments of Medicine (Cardiology) and Radiology, Boston, MA (United States); Brigham and Women' s Hospital, Division of Nuclear Medicine and Molecular Imaging, Boston, MA (United States)

    2009-10-15

    To evaluate the relationship between coronary artery calcium (CAC) and coronary vasodilator function. We evaluated 136 patients without known coronary artery disease (CAD) undergoing vasodilator stress {sup 82}Rb PET/CT and CAC scoring who showed normal myocardial perfusion. The CAC score, resting and hyperemic myocardial blood flow (MBF), coronary flow reserve (CFR) and coronary vascular resistance were analyzed. Global and regional CAC scores showed significant but weak inverse correlations with hyperemic MBF (r=-0.31 and r=-0.26, p{<=}0.0002 respectively) and CFR (r=-0.28 and r=-0.2, p{<=}0.001 respectively). With increasing CAC score, there was a modest stepwise decline in CFR on a per-patient basis (1.8{+-}0.5 vs 1.7{+-}0.5 vs 1.5{+-}0.4, p=0.048, with total CAC=0, 1-400 and >400, respectively) and on a per-vessel basis. In multivariable modeling only body mass index and CAC score were predictive of CFR. In patients with an intermediate likelihood of, but without overt, CAD, there is a statistically significant but weak inverse correlation between CAC content and coronary vasodilator function. The strength of this association weakens after adjusting CAC scores for age, gender and coronary risk factors. This suggests that CAC and coronary vasodilator function provide biologically different information regarding atherosclerosis. (orig.)

  20. Structure-Property Correlations in Microwave Joining of Inconel 718

    Science.gov (United States)

    Bansal, Amit; Sharma, Apurbba Kumar; Kumar, Pradeep; Das, Shantanu

    2015-09-01

    The butt joining of Inconel 718 plates at 981°C solution treated and aged (981STA) condition was carried out using the microwave hybrid heating technique with Inconel 718 powder as a filler material. The developed joints were free from any microfissures (cracks) and were metallurgically bonded through complete melting of the powder particles. The as-welded joints were subjected to postweld heat treatments, including direct-aged, 981STA and 1080STA. The microstructural features of the welded joints were investigated using a field emission-scanning electron microscope equipped with x-ray elemental analysis. Microhardness and room-temperature tensile properties of the welded joints were evaluated. The postweld heat-treated specimens exhibited higher microhardness and tensile strength than the as-welded specimens due to the formation of strengthening precipitates in the microstructure after postweld heat treatments. The microhardness of the fusion zone of the joint in 1080STA condition was higher than all welded conditions due to the complete dissolution of Laves phase after 1080STA treatment. However, the tensile strength of the welded specimen in 981STA condition was higher than all welded conditions. The tensile strength in 1080STA condition was lower than that in 981STA condition because of the grain coarsening that took place after 1080STA condition. The fractography of the fractured surfaces was carried out to determine the structure-property-fracture correlation.

  1. Dielectric and structural properties of ferroelectric betaine arsenate films

    Science.gov (United States)

    Balashova, E. V.; Krichevtsov, B. B.; Zaitseva, N. V.; Yurko, E. I.; Svinarev, F. B.

    2014-12-01

    Ferroelectric films of betaine arsenate and partially deuterated betaine arsenate have been grown by evaporation on LiNbO3, α-Al2O3, and NdGaO3 substrates with a preliminarily deposited structure of interdigitated electrodes, as well as on the Al/glass substrate. This paper presents the results of the examination of the block structure of the films in a polarizing microscope, the X-ray diffraction analysis of their crystal structure, and the investigation of the dielectric properties in a measuring field oriented both parallel and perpendicular to the plane of the film. The transition of the films to the ferroelectric state at T = T c is accompanied by anomalies of the capacitance of the structure, an increase in the dielectric loss, and the appearance of dielectric hysteresis loops. The growth of the films from a solution of betaine arsenate in a heavy water leads to an increase in the ferroelectric transition temperature from T c = 119 K in the films without deuterium to T c = 149 K, which corresponds to the degree of deuteration of approximately 60-70%. The dielectric and structural properties of the films are compared with those of the betaine arsenate single crystals and the previously studied films of betaine phosphite and glycine phosphite.

  2. Experimental Studies of Band-Structure Properties in Bloch Transistors

    Science.gov (United States)

    Flees, Daniel J.

    1998-03-01

    One of the most striking features in small SIS tunnel junctions is the energy-band structure produced by Josephson coupling and charging effects. These energy bands are analogous to Bloch bands in crystalline solids. The superconducting single-electron (Bloch) transistor is the simplest system in which the energy bands can be readily studied. It consists of a superconducting island coupled to a source and drain through two small tunnel junctions. The elastic tunneling of Cooper-Pairs onto the island mixes the discrete charge states of the island. The shapes of the resulting energy bands can be modified by changing the electrostatic energies of these charge states with a voltage applied to a capacitively coupled gate. The maximum zero-voltage current (supercurrent) of each band depends upon the shape of the band and so the gate modulates the supercurrent. Each band has a different characteristic supercurrent modulation, with excited bands generally having lower currents. Thus! we can use the reduction in super current associated with a transition to an excited band to begin probing aip.org/journal_cgi/ getabs?KEY=PRLTAO&cvips=PRLTAO000078000025004817000001&gifs=No>band- structure properties such as the band-gap.(Daniel J. Flees, Siyuan Han, and J.E. Lukens, Phys. Rev. Lett. 78), 4817 (1997).

  3. Structural properties of planar graphs of urban street patterns

    Science.gov (United States)

    Cardillo, Alessio; Scellato, Salvatore; Latora, Vito; Porta, Sergio

    2006-06-01

    Recent theoretical and empirical studies have focused on the structural properties of complex relational networks in social, biological, and technological systems. Here we study the basic properties of twenty 1-square-mile samples of street patterns of different world cities. Samples are turned into spatial valued graphs. In such graphs, the nodes are embedded in the two-dimensional plane and represent street intersections, the edges represent streets, and the edge values are equal to the street lengths. We evaluate the local properties of the graphs by measuring the meshedness coefficient and counting short cycles (of three, four, and five edges), and the global properties by measuring global efficiency and cost. We also consider, as extreme cases, minimal spanning trees (MST) and greedy triangulations (GT) induced by the same spatial distribution of nodes. The measures found in the real and the artificial networks are then compared. Surprisingly, cities of the same class, e.g., grid-iron or medieval, exhibit roughly similar properties. The correlation between a priori known classes and statistical properties is illustrated in a plot of relative efficiency vs cost.

  4. Comparison of serum HBsAg quantitation by four immunoassays, and relationships of HBsAg level with HBV replication and HBV genotypes.

    Directory of Open Access Journals (Sweden)

    Edouard Tuaillon

    Full Text Available BACKGROUND: The decline in hepatitis B virus surface antigen (HBsAg may be an early predictor of the viral efficacy of Hepatitis B virus (HBV therapy. The HBsAg levels obtained by different immunoassays now need comparing and the relationships between levels of HBsAg and HBV DNA alongside HBsAg and genotype must be evaluated. METHODOLOGY/PRINCIPAL FINDINGS: HBsAg levels were compared among 80 patients using the Abbott Architect assay, a commercial immunoassay approved for HBsAg detection and quantitation, and three other assays derived from immunoassays approved for HBsAg detection (manufactured by Diasorin, Bio-Rad and Roche. Good correlation was found between the Abbot vs. Diasorin, Bio-Rad and Roche assays with narrow 95% limits of agreement and small mean differences: -0.06 to 0.11, -0.09 log(10 IU/mL; -0.57 to 0.64, -0.04 log(10 IU/mL; -0.09 to 0.45, -0.27 log(10 IU/mL, respectively. These agreements were not affected by genotypes A or D. HBsAg was weakly correlated with HBV DNA, whatever the HBsAg assay used: Abbott, ρ = 0.36 p = 0.001, Diasorin ρ = 0.34, p = 0.002; Bio-Rad ρ = 0.37, p<0.001; or Roche ρ = 0.41, p<0.001. This relationship between levels of HBsAg and HBV DNA seemed to depend on genotypes. Whereas HBsAg (Abbott assay tended to correlate with HBV DNA for genotype A (ρ = 0.44, p = 0.02, no such correlation was significant for genotypes D (ρ = 0.29, p = 0.15. CONCLUSION/SIGNIFICANCE: The quantitation of HBsAg in routine clinical samples is comparable between the reference assay and the adapted assays with acceptable accuracy limits, low levels of variability and minimum discrepancy. While HBsAg quantitation is not affected by HBV genotype, the observed association between levels of HBsAg and HBV DNA seems genotype dependent.

  5. Sexual Dimorphism and Population Differences in Structural Properties of Barn Swallow (Hirundo rustica Wing and Tail Feathers.

    Directory of Open Access Journals (Sweden)

    Péter L Pap

    Full Text Available Sexual selection and aerodynamic forces affecting structural properties of the flight feathers of birds are poorly understood. Here, we compared the structural features of the innermost primary wing feather (P1 and the sexually dimorphic outermost (Ta6 and monomorphic second outermost (Ta5 tail feathers of barn swallows (Hirundo rustica from a Romanian population to investigate how sexual selection and resistance to aerodynamic forces affect structural differences among these feathers. Furthermore, we compared structural properties of Ta6 of barn swallows from six European populations. Finally, we determined the relationship between feather growth bars width (GBW and the structural properties of tail feathers. The structure of P1 indicates strong resistance against aerodynamic forces, while the narrow rachis, low vane density and low bending stiffness of tail feathers suggest reduced resistance against airflow. The highly elongated Ta6 is characterized by structural modifications such as large rachis width and increased barbule density in relation to the less elongated Ta5, which can be explained by increased length and/or high aerodynamic forces acting at the leading tail edge. However, these changes in Ta6 structure do not allow for full compensation of elongation, as reflected by the reduced bending stiffness of Ta6. Ta6 elongation in males resulted in feathers with reduced resistance, as shown by the low barb density and reduced bending stiffness compared to females. The inconsistency in sexual dimorphism and in change in quality traits of Ta6 among six European populations shows that multiple factors may contribute to shaping population differences. In general, the difference in quality traits between tail feathers cannot be explained by the GBW of feathers. Our results show that the material and structural properties of wing and tail feathers of barn swallows change as a result of aerodynamic forces and sexual selection, although the

  6. Quantitative analysis of relationships between irradiation parameters and the reproducibility of cyclotron-produced (99m)Tc yields.

    Science.gov (United States)

    Tanguay, J; Hou, X; Buckley, K; Schaffer, P; Bénard, F; Ruth, T J; Celler, A

    2015-05-21

    Cyclotron production of (99m)Tc through the (100)Mo(p,2n) (99m)Tc reaction channel is actively being investigated as an alternative to reactor-based (99)Mo generation by nuclear fission of (235)U. An exciting aspect of this approach is that it can be implemented using currently-existing cyclotron infrastructure to supplement, or potentially replace, conventional (99m)Tc production methods that are based on aging and increasingly unreliable nuclear reactors. Successful implementation will require consistent production of large quantities of high-radionuclidic-purity (99m)Tc. However, variations in proton beam currents and the thickness and isotopic composition of enriched (100)Mo targets, in addition to other irradiation parameters, may degrade reproducibility of both radionuclidic purity and absolute (99m)Tc yields. The purpose of this article is to present a method for quantifying relationships between random variations in production parameters, including (100)Mo target thicknesses and proton beam currents, and reproducibility of absolute (99m)Tc yields (defined as the end of bombardment (EOB) (99m)Tc activity). Using the concepts of linear error propagation and the theory of stochastic point processes, we derive a mathematical expression that quantifies the influence of variations in various irradiation parameters on yield reproducibility, quantified in terms of the coefficient of variation of the EOB (99m)Tc activity. The utility of the developed formalism is demonstrated with an example. We show that achieving less than 20% variability in (99m)Tc yields will require highly-reproducible target thicknesses and proton currents. These results are related to the service rate which is defined as the percentage of (99m)Tc production runs that meet the minimum daily requirement of one (or many) nuclear medicine departments. For example, we show that achieving service rates of 84.0%, 97.5% and 99.9% with 20% variations in target thicknesses requires producing on average

  7. Quantitative structure–activity relationship study of P2X7 receptor inhibitors using combination of principal component analysis and artificial intelligence methods

    Science.gov (United States)

    Ahmadi, Mehdi; Shahlaei, Mohsen

    2015-01-01

    P2X7 antagonist activity for a set of 49 molecules of the P2X7 receptor antagonists, derivatives of purine, was modeled with the aid of chemometric and artificial intelligence techniques. The activity of these compounds was estimated by means of combination of principal component analysis (PCA), as a well-known data reduction method, genetic algorithm (GA), as a variable selection technique, and artificial neural network (ANN), as a non-linear modeling method. First, a linear regression, combined with PCA, (principal component regression) was operated to model the structure–activity relationships, and afterwards a combination of PCA and ANN algorithm was employed to accurately predict the biological activity of the P2X7 antagonist. PCA preserves as much of the information as possible contained in the original data set. Seven most important PC's to the studied activity were selected as the inputs of ANN box by an efficient variable selection method, GA. The best computational neural network model was a fully-connected, feed-forward model with 7−7−1 architecture. The developed ANN model was fully evaluated by different validation techniques, including internal and external validation, and chemical applicability domain. All validations showed that the constructed quantitative structure–activity relationship model suggested is robust and satisfactory. PMID:26600858

  8. A systematic investigation of quaternary ammonium ions as asymmetric phase-transfer catalysts. Application of quantitative structure activity/selectivity relationships.

    Science.gov (United States)

    Denmark, Scott E; Gould, Nathan D; Wolf, Larry M

    2011-06-01

    Although the synthetic utility of asymmetric phase-transfer catalysis continues to expand, the number of proven catalyst types and design criteria remains limited. At the origin of this scarcity is a lack in understanding of how catalyst structural features affect the rate and enantioselectivity of phase transfer catalyzed reactions. Described in this paper is the development of quantitative structure-activity relationships (QSAR) and -selectivity relationships (QSSR) for the alkylation of a protected glycine imine with libraries of quaternary ammonium ion catalysts. Catalyst descriptors including ammonium ion accessibility, interfacial adsorption affinity, and partition coefficient were found to correlate meaningfully with catalyst activity. The physical nature of the descriptors was rationalized through differing contributions of the interfacial and extraction mechanisms to the reaction under study. The variation in the observed enantioselectivity was rationalized employing a comparative molecular field analysis (CoMFA) using both the steric and electrostatic fields of the catalysts. A qualitative analysis of the developed model reveals preferred regions for catalyst binding to afford both configurations of the alkylated product.

  9. Quantitative structure-activity relationships of antibacterial agents, 7-heterocyclic amine substituted 1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acids.

    Science.gov (United States)

    Okada, T; Ezumi, K; Yamakawa, M; Sato, H; Tsuji, T; Tsushima, T; Motokawa, K; Komatsu, Y

    1993-01-01

    Quantitative structure-activity relationships (QSAR) of various 7-(3-substituted-azetidin-1-yl)-1-cyclopropyl-6,8-difluoro-1,4-dih ydro-4- oxoquinoline-3-carboxylic acids, 14-25, were studied to clarify the structural requirements for 3-substituted azetidines to potentiate antibacterial activity. A good parabolic relationship seemed to exist between the relative mean antibacterial activity indices against five representative gram-negative bacteria, GNM, and the calculated hydrophobic parameters, CLOG P, of these molecules. The CLOG P value of the most potent derivative was predicted to be around 2.3. On the other hand, against five representative gram-positive bacteria, the relative mean antibacterial activity indices, GPM, remained high and rather constant regardless of structural variation in the azetidine moiety. In order to confirm these findings, the QSAR analysis was extended with success to the quinolonecarboxylic acids, 26-34, which bear various substituted pyrrolidine, piperazine and piperidine derivatives instead of azetidines. The findings showed that the introduction of any amide substituent group to these heterocyclic amine moieties would lead to marked decrease in GNM, whereas incorporation of some amino substituent groups at a position two or three carbons remote from the N-1 position resulted in great enhancement of GNM. As azetidine quinolones exhibited somewhat low in vivo antibacterial activities, possibly reflecting their lesser bioavailability, we finally selected 3-amino-4-methoxypyrrolidine as one of the most promising C-7 substituent groups based on our QSAR analysis.

  10. Quantitative structure-activity relationship study of P2X7 receptor inhibitors using combination of principal component analysis and artificial intelligence methods.

    Science.gov (United States)

    Ahmadi, Mehdi; Shahlaei, Mohsen

    2015-01-01

    P2X7 antagonist activity for a set of 49 molecules of the P2X7 receptor antagonists, derivatives of purine, was modeled with the aid of chemometric and artificial intelligence techniques. The activity of these compounds was estimated by means of combination of principal component analysis (PCA), as a well-known data reduction method, genetic algorithm (GA), as a variable selection technique, and artificial neural network (ANN), as a non-linear modeling method. First, a linear regression, combined with PCA, (principal component regression) was operated to model the structure-activity relationships, and afterwards a combination of PCA and ANN algorithm was employed to accurately predict the biological activity of the P2X7 antagonist. PCA preserves as much of the information as possible contained in the original data set. Seven most important PC's to the studied activity were selected as the inputs of ANN box by an efficient variable selection method, GA. The best computational neural network model was a fully-connected, feed-forward model with 7-7-1 architecture. The developed ANN model was fully evaluated by different validation techniques, including internal and external validation, and chemical applicability domain. All validations showed that the constructed quantitative structure-activity relationship model suggested is robust and satisfactory.

  11. Application of a quantitative structure retention relationship approach for the prediction of the two-dimensional gas chromatography retention times of polycyclic aromatic sulfur heterocycle compounds.

    Science.gov (United States)

    Gieleciak, Rafal; Hager, Darcy; Heshka, Nicole E

    2016-03-11

    Information on the sulfur classes present in petroleum is a key factor in determining the value of refined products and processing behavior in the refinery. A large part of the sulfur present is included in polycyclic aromatic sulfur heterocycles (PASHs), which in turn are difficult to desulfurize. Furthermore, some PASHs are potentially more mutagenic and carcinogenic than polycyclic aromatic hydrocarbons, PAHs. All of this calls for improved methods for the identification and quantification of individual sulfur species. Recent advances in analytical techniques such as comprehensive two-dimensional gas chromatography (GC×GC) have enabled the identification of many individual sulfur species. However, full identification of individual components, particularly in virgin oil fractions, is still out of reach as standards for numerous compounds are unavailable. In this work, a method for accurately predicting retention times in GC×GC using a QSRR (quantitative structure retention relationship) method was very helpful for the identification of individual sulfur compounds. Retention times for 89 saturated, aromatic, and polyaromatic sulfur-containing heterocyclic compounds were determined using two-dimensional gas chromatography. These retention data were correlated with molecular descriptors generated with CODESSA software. Two independent QSRR relationships were derived for the primary as well as the secondary retention characteristics. The predictive ability of the relationships was tested by using both independent sets of compounds and a cross-validation technique. When the corresponding chemical standards are unavailable, the equations developed for predicting retention times can be used to identify unknown chromatographic peaks by matching their retention times with those of sulfur compounds of known molecular structure.

  12. Biochemical and Structural Properties of Mouse Kynurenine Aminotransferase III

    Energy Technology Data Exchange (ETDEWEB)

    Han, Q.; Robinson, H; Cai, T; Tagle, D; Li, J

    2009-01-01

    Kynurenine aminotransferase III (KAT III) has been considered to be involved in the production of mammalian brain kynurenic acid (KYNA), which plays an important role in protecting neurons from overstimulation by excitatory neurotransmitters. The enzyme was identified based on its high sequence identity with mammalian KAT I, but its activity toward kynurenine and its structural characteristics have not been established. In this study, the biochemical and structural properties of mouse KAT III (mKAT III) were determined. Specifically, mKAT III cDNA was amplified from a mouse brain cDNA library, and its recombinant protein was expressed in an insect cell protein expression system. We established that mKAT III is able to efficiently catalyze the transamination of kynurenine to KYNA and has optimum activity at relatively basic conditions of around pH 9.0 and at relatively high temperatures of 50 to 60C. In addition, mKAT III is active toward a number of other amino acids. Its activity toward kynurenine is significantly decreased in the presence of methionine, histidine, glutamine, leucine, cysteine, and 3-hydroxykynurenine. Through macromolecular crystallography, we determined the mKAT III crystal structure and its structures in complex with kynurenine and glutamine. Structural analysis revealed the overall architecture of mKAT III and its cofactor binding site and active center residues. This is the first report concerning the biochemical characteristics and crystal structures of KAT III enzymes and provides a basis toward understanding the overall physiological role of mammalian KAT III in vivo and insight into regulating the levels of endogenous KYNA through modulation of the enzyme in the mouse brain.

  13. Tyrosine aminotransferase: biochemical and structural properties and molecular dynamics simulations.

    Science.gov (United States)

    Mehere, Prajwalini; Han, Qian; Lemkul, Justin A; Vavricka, Christopher J; Robinson, Howard; Bevan, David R; Li, Jianyong

    2010-11-01

    Tyrosine aminotransferase (TAT) catalyzes the transamination of tyrosine and other aromatic amino acids. The enzyme is thought to play a role in tyrosinemia type II, hepatitis and hepatic carcinoma recovery. The objective of this study is to investigate its biochemical and structural characteristics and substrate specificity in order to provide insight regarding its involvement in these diseases. Mouse TAT (mTAT) was cloned from a mouse cDNA library, and its recombinant protein was produced using Escherichia coli cells and purified using various chromatographic techniques. The recombinant mTAT is able to catalyze the transamination of tyrosine using α-ketoglutaric acid as an amino group acceptor at neutral pH. The enzyme also can use glutamate and phenylalanine as amino group donors and p-hydroxy-phenylpyruvate, phenylpyruvate and alpha-ketocaproic acid as amino group acceptors. Through macromolecular crystallography we have determined the mTAT crystal structure at 2.9 Å resolution. The crystal structure revealed the interaction between the pyridoxal-5'-phosphate cofactor and the enzyme, as well as the formation of a disulphide bond. The detection of disulphide bond provides some rational explanation regarding previously observed TAT inactivation under oxidative conditions and reactivation of the inactive TAT in the presence of a reducing agent. Molecular dynamics simulations using the crystal structures of Trypanosoma cruzi TAT and human TAT provided further insight regarding the substrate-enzyme interactions and substrate specificity. The biochemical and structural properties of TAT and the binding of its cofactor and the substrate may help in elucidation of the mechanism of TAT inhibition and activation.

  14. Biochemical and structural properties of mouse kynurenine aminotransferase III.

    Science.gov (United States)

    Han, Qian; Robinson, Howard; Cai, Tao; Tagle, Danilo A; Li, Jianyong

    2009-02-01

    Kynurenine aminotransferase III (KAT III) has been considered to be involved in the production of mammalian brain kynurenic acid (KYNA), which plays an important role in protecting neurons from overstimulation by excitatory neurotransmitters. The enzyme was identified based on its high sequence identity with mammalian KAT I, but its activity toward kynurenine and its structural characteristics have not been established. In this study, the biochemical and structural properties of mouse KAT III (mKAT III) were determined. Specifically, mKAT III cDNA was amplified from a mouse brain cDNA library, and its recombinant protein was expressed in an insect cell protein expression system. We established that mKAT III is able to efficiently catalyze the transamination of kynurenine to KYNA and has optimum activity at relatively basic conditions of around pH 9.0 and at relatively high temperatures of 50 to 60 degrees C. In addition, mKAT III is active toward a number of other amino acids. Its activity toward kynurenine is significantly decreased in the presence of methionine, histidine, glutamine, leucine, cysteine, and 3-hydroxykynurenine. Through macromolecular crystallography, we determined the mKAT III crystal structure and its structures in complex with kynurenine and glutamine. Structural analysis revealed the overall architecture of mKAT III and its cofactor binding site and active center residues. This is the first report concerning the biochemical characteristics and crystal structures of KAT III enzymes and provides a basis toward understanding the overall physiological role of mammalian KAT III in vivo and insight into regulating the levels of endogenous KYNA through modulation of the enzyme in the mouse brain.

  15. Biochemical and Structural Properties of Mouse Kynurenine Aminotransferase III▿

    Science.gov (United States)

    Han, Qian; Robinson, Howard; Cai, Tao; Tagle, Danilo A.; Li, Jianyong

    2009-01-01

    Kynurenine aminotransferase III (KAT III) has been considered to be involved in the production of mammalian brain kynurenic acid (KYNA), which plays an important role in protecting neurons from overstimulation by excitatory neurotransmitters. The enzyme was identified based on its high sequence identity with mammalian KAT I, but its activity toward kynurenine and its structural characteristics have not been established. In this study, the biochemical and structural properties of mouse KAT III (mKAT III) were determined. Specifically, mKAT III cDNA was amplified from a mouse brain cDNA library, and its recombinant protein was expressed in an insect cell protein expression system. We established that mKAT III is able to efficiently catalyze the transamination of kynurenine to KYNA and has optimum activity at relatively basic conditions of around pH 9.0 and at relatively high temperatures of 50 to 60°C. In addition, mKAT III is active toward a number of other amino acids. Its activity toward kynurenine is significantly decreased in the presence of methionine, histidine, glutamine, leucine, cysteine, and 3-hydroxykynurenine. Through macromolecular crystallography, we determined the mKAT III crystal structure and its structures in complex with kynurenine and glutamine. Structural analysis revealed the overall architecture of mKAT III and its cofactor binding site and active center residues. This is the first report concerning the biochemical characteristics and crystal structures of KAT III enzymes and provides a basis toward understanding the overall physiological role of mammalian KAT III in vivo and insight into regulating the levels of endogenous KYNA through modulation of the enzyme in the mouse brain. PMID:19029248

  16. Tyrosine Aminotransferase: Biochemical and Structural Properties and Molecular Dynamics Simulations

    Energy Technology Data Exchange (ETDEWEB)

    P Mehere; Q Han; J Lemkul; C Vavricka; H Robinson; D Bevan; J Li

    2011-12-31

    Tyrosine aminotransferase (TAT) catalyzes the transamination of tyrosine and other aromatic amino acids. The enzyme is thought to play a role in tyrosinemia type II, hepatitis and hepatic carcinoma recovery. The objective of this study is to investigate its biochemical and structural characteristics and substrate specificity in order to provide insight regarding its involvement in these diseases. Mouse TAT (mTAT) was cloned from a mouse cDNA library, and its recombinant protein was produced using Escherichia coli cells and purified using various chromatographic techniques. The recombinant mTAT is able to catalyze the transamination of tyrosine using {alpha}-ketoglutaric acid as an amino group acceptor at neutral pH. The enzyme also can use glutamate and phenylalanine as amino group donors and p-hydroxy-phenylpyruvate, phenylpyruvate and alpha-ketocaproic acid as amino group acceptors. Through macromolecular crystallography we have determined the mTAT crystal structure at 2.9 {angstrom} resolution. The crystal structure revealed the interaction between the pyridoxal-5'-phosphate cofactor and the enzyme, as well as the formation of a disulphide bond. The detection of disulphide bond provides some rational explanation regarding previously observed TAT inactivation under oxidative conditions and reactivation of the inactive TAT in the presence of a reducing agent. Molecular dynamics simulations using the crystal structures of Trypanosoma cruzi TAT and human TAT provided further insight regarding the substrate-enzyme interactions and substrate specificity. The biochemical and structural properties of TAT and the binding of its cofactor and the substrate may help in elucidation of the mechanism of TAT inhibition and activation.

  17. Tyrosine aminotransferase: biochemical and structural properties and molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Mehere, P.; Robinson, H.; Han, Q.; Lemkul, J. A.; Vavricka, C. J.; Bevan, D. R.; Li, J.

    2010-11-01

    Tyrosine aminotransferase (TAT) catalyzes the transamination of tyrosine and other aromatic amino acids. The enzyme is thought to play a role in tyrosinemia type II, hepatitis and hepatic carcinoma recovery. The objective of this study is to investigate its biochemical and structural characteristics and substrate specificity in order to provide insight regarding its involvement in these diseases. Mouse TAT (mTAT) was cloned from a mouse cDNA library, and its recombinant protein was produced using Escherichia coli cells and purified using various chromatographic techniques. The recombinant mTAT is able to catalyze the transamination of tyrosine using {alpha}-ketoglutaric acid as an amino group acceptor at neutral pH. The enzyme also can use glutamate and phenylalanine as amino group donors and p-hydroxy-phenylpyruvate, phenylpyruvate and alpha-ketocaproic acid as amino group acceptors. Through macromolecular crystallography we have determined the mTAT crystal structure at 2.9 {angstrom} resolution. The crystal structure revealed the interaction between the pyridoxal-5'-phosphate cofactor and the enzyme, as well as the formation of a disulphide bond. The detection of disulphide bond provides some rational explanation regarding previously observed TAT inactivation under oxidative conditions and reactivation of the inactive TAT in the presence of a reducing agent. Molecular dynamics simulations using the crystal structures of Trypanosoma cruzi TAT and human TAT provided further insight regarding the substrate-enzyme interactions and substrate specificity. The biochemical and structural properties of TAT and the binding of its cofactor and the substrate may help in elucidation of the mechanism of TAT inhibition and activation.

  18. Structural properties of carbon nanotubes derived from 13C NMR

    KAUST Repository

    Abou-Hamad, E.

    2011-10-10

    We present a detailed experimental and theoretical study on how structural properties of carbon nanotubes can be derived from 13C NMR investigations. Magic angle spinning solid state NMR experiments have been performed on single- and multiwalled carbon nanotubes with diameters in the range from 0.7 to 100 nm and with number of walls from 1 to 90. We provide models on how diameter and the number of nanotube walls influence NMR linewidth and line position. Both models are supported by theoretical calculations. Increasing the diameter D, from the smallest investigated nanotube, which in our study corresponds to the inner nanotube of a double-walled tube to the largest studied diameter, corresponding to large multiwalled nanotubes, leads to a 23.5 ppm diamagnetic shift of the isotropic NMR line position δ. We show that the isotropic line follows the relation δ = 18.3/D + 102.5 ppm, where D is the diameter of the tube and NMR line position δ is relative to tetramethylsilane. The relation asymptotically tends to approach the line position expected in graphene. A characteristic broadening of the line shape is observed with the increasing number of walls. This feature can be rationalized by an isotropic shift distribution originating from different diamagnetic shielding of the encapsulated nanotubes together with a heterogeneity of the samples. Based on our results, NMR is shown to be a nondestructive spectroscopic method that can be used as a complementary method to, for example, transmission electron microscopy to obtain structural information for carbon nanotubes, especially bulk samples.

  19. Invariants and Other Structural Properties of Biochemical Models as a Constraint Satisfaction Problem

    Directory of Open Access Journals (Sweden)

    Soliman Sylvain

    2012-05-01

    Full Text Available Abstract Background We present a way to compute the minimal semi-positive invariants of a Petri net representing a biological reaction system, as resolution of a Constraint Satisfaction Problem. The use of Petri nets to manipulate Systems Biology models and make available a variety of tools is quite old, and recently analyses based on invariant computation for biological models have become more and more frequent, for instance in the context of module decomposition. Results In our case, this analysis brings both qualitative and quantitative information on the models, in the form of conservation laws, consistency checking, etc. thanks to finite domain constraint programming. It is noticeable that some of the most recent optimizations of standard invariant computation techniques in Petri nets correspond to well-known techniques in constraint solving, like symmetry-breaking. Moreover, we show that the simple and natural encoding proposed is not only efficient but also flexible enough to encompass sub/sur-invariants, siphons/traps, etc., i.e., other Petri net structural properties that lead to supplementary insight on the dynamics of the biochemical system under study. Conclusions A simple implementation based on GNU-Prolog's finite domain solver, and including symmetry detection and breaking, was incorporated into the BIOCHAM modelling environment and in the independent tool Nicotine. Some illustrative examples and benchmarks are provided.

  20. Water absorption characteristics and structural properties of rice for sake brewing.

    Science.gov (United States)

    Mizuma, Tomochika; Kiyokawa, Yoshifumi; Wakai, Yoshinori

    2008-09-01

    This study investigated the water absorption curve characteristics and structural properties of rice used for sake brewing. The parameter values in the water absorption rate equation were calculated using experimental data. Differences between sample parameters for rice used for sake brewing and typical rice were confirmed. The water absorption curve for rice suitable for sake brewing showed a quantitatively sharper turn in the S-shaped water absorption curve than that of typical rice. Structural characteristics, including specific volume, grain density, and powdered density of polished rice, were measured by a liquid substitution method using a Gay-Lussac pycnometer. In addition, we calculated internal porosity from whole grain and powdered grain densities. These results showed that a decrease in internal porosity resulted from invasion of water into the rice grain, and that a decrease in the grain density affected expansion during the water absorption process. A characteristic S-shape water absorption curve for rice suitable for sake brewing was related to the existence of an invisible Shinpaku-like structure.

  1. Relationship between DNA damage response, initiated by camptothecin or oxidative stress, and DNA replication, analyzed by quantitative 3D image analysis.

    Science.gov (United States)

    Berniak, K; Rybak, P; Bernas, T; Zarębski, M; Biela, E; Zhao, H; Darzynkiewicz, Z; Dobrucki, J W

    2013-10-01

    A method of quantitative analysis of spatial (3D) relationship between discrete nuclear events detected by confocal microscopy is described and applied in analysis of a dependence between sites of DNA damage signaling (γH2AX foci) and DNA replication (EdU incorporation) in cells subjected to treatments with camptothecin (Cpt) or hydrogen peroxide (H2O2). Cpt induces γH2AX foci, likely reporting formation of DNA double-strand breaks (DSBs), almost exclusively at sites of DNA replication. This finding is consistent with the known mechanism of induction of DSBs by DNA topoisomerase I (topo1) inhibitors at the sites of collisions of the moving replication forks with topo1-DNA "cleavable complexes" stabilized by Cpt. Whereas an increased level of H2AX histone phosphorylation is seen in S-phase of cells subjected to H2O2, only a minor proportion of γH2AX foci coincide with DNA replication sites. Thus, the increased level of H2AX phosphorylation induced by H2O2 is not a direct consequence of formation of DNA lesions at the sites of moving DNA replication forks. These data suggest that oxidative stress induced by H2O2 and formation of the primary H2O2-induced lesions (8-oxo-7,8-dihydroguanosine) inhibits replication globally and triggers formation of γH2AX at various distances from replication forks. Quantitative analysis of a frequency of DNA replication sites and γH2AX foci suggests also that stalling of replicating forks by Cpt leads to activation of new DNA replication origins. © 2013 International Society for Advancement of Cytometry.

  2. Hologram quantitative structure–activity relationship and comparative molecular field analysis studies within a series of tricyclic phthalimide HIV-1 integrase inhibitors

    Directory of Open Access Journals (Sweden)

    Magalhães UO

    2013-09-01

    Full Text Available Uiaran de Oliveira Magalhães,1 Alessandra Mendonça Teles de Souza,1 Magaly Girão Albuquerque,2 Monique Araújo de Brito,3 Murilo Lamim Bello,1 Lucio Mendes Cabral,4 Carlos Rangel Rodrigues1 1Universidade Federal do Rio de Janeiro (UFRJ, Faculdade de Farmácia, Laboratório de Modelagem Molecular and QSAR (ModMolQSAR, Rio de Janeiro, RJ, Brazil; 2Universidade Federal do Rio de Janeiro (UFRJ, Instituto de Química, Laboratório de Modelagem Molecular (LabMMol, Rio de Janeiro, RJ, Brazil; 3Universidade Federal Fluminense (UFF, Faculdade de Farmácia, Laboratório de Química Medicinal Computacional (LabQMC, Niterói, RJ, Brazil; 4Universidade Federal do Rio de Janeiro (UFRJ, Faculdade de Farmácia, Laboratório de Tecnologia Farmacêutica Industrial (LabTIF, Rio de Janeiro, RJ, Brazil Abstract: Acquired immunodeficiency syndrome is a public health problem worldwide caused by the Human immunodeficiency virus (HIV. Treatment with antiretroviral drugs is the best option for viral suppression, reducing morbidity and mortality. However, viral resistance in HIV-1 therapy has been reported. HIV-1 integrase (IN is an essential enzyme for effective viral replication and an attractive target for the development of new inhibitors. In the study reported here, two- and three-dimensional quantitative structure–activity relationship (2D/3D-QSAR studies, applying hologram quantitative structure–activity relationship (HQSAR and comparative molecular field analysis (CoMFA methods, respectively, were performed on a series of tricyclic phthalimide HIV-1 IN inhibitors. The best HQSAR model (q2 = 0.802, r2 = 0.972 was obtained using atoms, bonds, and connectivity as the fragment distinction, a fragment size of 2–5 atoms, hologram length of 61 bins, and six components. The best CoMFA model (q2 = 0.748, r2 = 0.974 was obtained with alignment of all atoms of the tricyclic phthalimide moiety (alignment II. The HQSAR contribution map identified that the carbonyl

  3. Structural properties of superconducting Bi-2223/Ag tapes

    Energy Technology Data Exchange (ETDEWEB)

    Gottschalck Andersen, L.

    2001-05-01

    The structural properties of silver clad high-T{sub c} superconducting ceramic tapes of (Bi,Pb){sub 2}Sr{sub 2}Ca{sub 2}Cu{sub 3}O{sub x} (Bi-2223) have been investigated by means of synchrotron X-ray diffraction (including the 3DXRD microscope setup), transmission electron microscopy (TEM) and scanning electron microscopy (SEM) with energy dispersive X-ray analysis (EDS). By synchrotron X-ray diffraction in situ studies of the phase development during the transformation of (Bi,Pb){sub 2}Sr{sub 2}Ca{sub 1}Cu{sub 2}O{sub x} (Bi-2212) into Bi-2223, the stoichiometry changes and the texture have been performed during annealing in 8% O{sub 2} and in air. Furthermore, an annealing with two high temperature cycles has been performed to study the equilibrium phenomena. During heating (Ca,Sr){sub 2}PbO{sub 4} decomposes at temperatures between 700 deg. C and 840 deg.C. Simultaneously, the Bi-2212 lattice contracts, indicating an incorporation of Pb. Moreover, the grain mis-alignment decreases significantly. In air we have observed that Bi-2212 partly dissociates into (Ca,Sr){sub 2}CuO{sub 3} and a liquid at temperatures above 812 deg. C. At the annealing temperature Bi-2212 and (Ca,Sr){sub 2}CuO{sub 3} react with the liquid to form Bi-2223. The transformation mechanism is discussed. During cooling below {approx}750 deg.C (Ca,Sr){sub 2}CuO{sub 3} and the liquid mainly transform into Bi-2201. Below {approx}780 deg. C Bi-2223 decomposes to 3221. In addition, a two-step cooling experiment and a decomposition study have been performed in 8% O{sub 2}. By TEM the grain and colony size in the c-axis direction, the angles of c-axis tilt grain boundaries and the intergrowth content are investigated. A fully processed tape has on average 50% thicker grains than a tape after the 1st annealing. The angles of c-axis tilt grain boundaries are on average 14 deg. and 26 deg. for the fully processed tape and the tape after the 1st annealing, respectively. The intergrowth content (15%) and

  4. Thermal, dielectric and structural properties of Enceladus' leading face

    Science.gov (United States)

    Le Gall, Alice; Bonnefoy, Léa; Leyrat, Cedric; Janssen, Michael A.

    2016-10-01

    The Cassini RADAR was initially designed to examine the surface of Titan through the veil of its optically-opaque atmosphere. However, it is occasionally used to observe airless Saturn's moons from long range and, less frequently, during targeted flybys. In particular, the 16th targeted encounter of Enceladus (Nov. 6, 2011, flyby E16) was dedicated to the RADAR instrument which then acquired data for over 4 hours. This paper focuses on the mid-resolution (0.1-0.6REnceladus) and low-resolution polarized data (0.6-1.0REnceladus) collected during the E16 flyby in the radiometry mode of the RADAR, mainly on the leading side of the moon.In its passive mode, the RADAR records the thermal emission at 2-cm wavelength from, likely, the first meters of an icy surface. Ries and Janssen (2015) first analyzed the E16 mid-resolution radiometry observation and reported on a large-scale emissivity anomaly, possibly associated with the seemingly young tectonized Leading Hemisphere Terrain mapped by Crow-Willard and Pappalardo (2015). With the goal of further investigating the extension of the anomaly region and providing constrains on the thermal, dielectric and structural properties of Enceladus' near surface, we have re-examined this dataset as well as observations acquired in two orthogonal polarizations with the help of a thermal model. This thermal model accounts for both diurnal and seasonal variations of the incident flux, including eclipses which is of importance for the E16 observations partially occurred during a solar eclipse by Saturn.Preliminary results suggest that the average thermal inertia of the near surface of Enceladus' leading face is relatively low, as low as 40 Jm-2K-1s-1/2 . This value does not depart much from the one inferred from measurements in the IR suggesting that the surface of Enceladus is covered by a very porous regolith, at least a few meters thick. In agreement, with this interpretation, the degree of volume scattering (i.e., high

  5. Theory of the electronic and structural properties of solid state oxides

    Energy Technology Data Exchange (ETDEWEB)

    Chelikowsky, J.R.

    1990-01-01

    Studies on electronic and structural properties of solid state oxides continued. This quarter, studies have concentrated on silica. Progress is discussed in the following sections: interatomic potentials and the structural properties of silica; chemical reactivity and covalent/metallic bonding on Si clusters; and surface and thermodynamic interatomic forces fields for silicon. 64 refs., 20 figs., 5 tabs. (CBS)

  6. Rational design of novel anti-microtubule agent (9-azido-noscapine) from quantitative structure activity relationship (QSAR) evaluation of noscapinoids.

    Science.gov (United States)

    Santoshi, Seneha; Naik, Pradeep K; Joshi, Harish C

    2011-10-01

    An anticough medicine, noscapine [(S)-3-((R)4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxyiso-benzofuran-1(3H)-one], was discovered in the authors' laboratory as a novel type of tubulin-binding agent that mitigates polymerization dynamics of microtubule polymers without changing overall subunit-polymer equilibrium. To obtain systematic insight into the relationship between the structural framework of noscapine scaffold and its antitumor activity, the authors synthesized strategic derivatives (including two new ones in this article). The IC(50) values of these analogs vary from 1.2 to 56.0 µM in human acute lymphoblastic leukemia cells (CEM). Geometrical optimization was performed using semiempirical quantum chemical calculations at the 3-21G* level. Structures were in agreement with nuclear magnetic resonance analysis of molecular flexibility in solution and crystal structures. A genetic function approximation algorithm of variable selection was used to generate the quantitative structure activity relationship (QSAR) model. The robustness of the QSAR model (R(2) = 0.942) was analyzed by values of the internal cross-validated regression coefficient (R(2) (LOO) = 0.815) for the training set and determination coefficient (R(2) (test) = 0.817) for the test set. Validation was achieved by rational design of further novel and potent antitumor noscapinoid, 9-azido-noscapine, and reduced 9-azido-noscapine. The experimentally determined value of pIC(50) for both the compounds (5.585 M) turned out to be very close to predicted pIC(50) (5.731 and 5.710 M).

  7. A reappraisal of the quantitative relationship between sugar intake and dental caries: the need for new criteria for developing goals for sugar intake.

    Science.gov (United States)

    Sheiham, Aubrey; James, W Philip T

    2014-09-16

    There is a clear relation between sugars and caries. However, no analysis has yet been made of the lifetime burden of caries induced by sugar to see whether the WHO goal of 10% level is optimum and compatible with low levels of caries. The objective of this study was to re-examine the dose-response and quantitative relationship between sugar intake and the incidence of dental caries and to see whether the WHO goal for sugar intake of 10% of energy intake (E) is optimum for low levels of caries in children and adults. Analyses focused on countries where sugar intakes changed because of wartime restrictions or as part of the nutritional transition. A re-analysis of the dose-response relation between dietary sugar and caries incidence in teeth with different levels of susceptibility to dental caries in nationally representative samples of Japanese children. The impact of fluoride on levels of caries was also assessed. Meticulous Japanese data on caries incidence in two types of teeth show robust log-linear relationships to sugar intakes from 0%E to 10%E sugar with a 10 fold increase in caries if caries is assessed over several years' exposure to sugar rather than only for the first year after tooth eruption. Adults aged 65 years and older living in water fluoridated areas where high proportions of people used fluoridated toothpastes, had nearly half of all tooth surfaces affected by caries. This more extensive burden of disease in adults does not occur if sugar intakes are limited to fluoride is widely used. Adult as well as children's caries burdens should define the new criteria for developing goals for sugar intake.

  8. Magnetic and structural properties of thin films and nanoparticles studied by scattering methods

    Energy Technology Data Exchange (ETDEWEB)

    Feygenson, M.

    2007-12-20

    The present work concerns the magnetic and structural properties of magnetic thin films and magnetic nanoparticles studied by scattering methods. The structural properties of epitaxially grown Fe/Cr/Fe trilayer were studied with anomalous x-ray scattering. Two different X-ray energies have been used; (i) one E{sub 1}=5985 eV to match the maximum contrast of the Fe/Cr interface close to the Cr absorption K-edge and (ii) a second one E{sub 2}=6940 eV where the Fe/Cr interface displays the lowest contrast. The specular reflectivity and longitudinal diffuse scans together with omega scans for both energies were measured. The simulations within the frame of Distorted Wave Born Approximation (DWBA) allowed us to describe quantitatively the morphology of each interface. The roughness, Hurst parameter and the thickness of every layer as well as an oxidation effect at the surface of the sample are derived. The influence of confinement on the magnetic behavior, was investigated in MnO embedded in a porous glass. We studied the magnetic order and phase transition of MnO nanoparticles by polarized neutron scattering. From the temperature dependence of the magnetic ((1)/(2) (1)/(2) (1)/(2)) Bragg intensity we obtained that for the MnO nanoparticles the phase transition is continuous with a Neel temperature T{sub N}=122 K. Furthermore, we observed that a part of the MnO nanoparticle material remains disordered even at 10 K. In order to study the spin-canting effect in magnetic nanoparticles, we explored a synthesis route of Co nanoparticles in which we employed water-in-oil microemulsions that are stabilized by the nonionic surfactants of the ethoxylated alkyl- or arylether series such as C{sub 12}E{sub 5} and Igepal CO520 and contain the NaBH{sub 4}-solution. Co nanoparticle formation is then induced by injecting a solution of Co(AOT){sub 2} in hexane. For a structural characterization of the Co nanoparticles, we performed small-angle X-ray scattering experiments at the JUSIFA

  9. Structure-property relationships in ABA copolymer gels with A homopolymer additions

    Science.gov (United States)

    Seitz, Michelle; Rottsolk, Rebecca; Page, Kirt; Shull, Kenneth

    2009-03-01

    ABA acrylic triblock copolymers with poly(methyl methacrylate) endblocks and poly(butyl acrylate) midblocks transition from free flowing liquids to elastic solids with decreasing temperature in alcohol solvents. Homopolymer PMMA chains can be solubilized in the micelle cores if they are shorter than the endblocks. Indentation and compression tests were used to determine gel's modulus and large strain behavior. Gels with volume fractions of PMMA less than ˜0.2 are highly elastic and have moduli dictated by stretching of bridging midblocks. At higher PMMA contents, gels exhibit greater permanent deformation and moduli over an order of magnitude larger than would be expected from rubber elasticity alone. Small angle X-ray and neutron scattering and mean field simulations were used to correlate changes in gel structure and micelle morphology with the addition of homopolymer.

  10. Structure-Property Relationships of Poly(lactide)-based Triblock and Multiblock Copolymers

    Science.gov (United States)

    Panthani, Tessie Rose

    Replacing petroleum-based plastics with alternatives that are degradable and synthesized from annually renewable feedstocks is a critical goal for the polymer industry. Achieving this goal requires the development of sustainable analogs to commodity plastics which have equivalent or superior properties (e.g. mechanical, thermal, optical etc.) compared to their petroleum-based counterparts. This work focuses on improving and modulating the properties of a specific sustainable polymer, poly(lactide) (PLA), by incorporating it into triblock and multiblock copolymer architectures. The multiblock copolymers in this work are synthesized directly from dihydroxy-terminated triblock copolymers by a simple step-growth approach: the triblock copolymer serves as a macromonomer and addition of stoichiometric quantities of either an acid chloride or diisocyanate results in a multiblock copolymer. This work shows that over wide range of compositions, PLA-based multiblock copolymers have superior mechanical properties compared to triblock copolymers with equivalent chemical compositions and morphologies. The connectivity of the blocks within the multiblock copolymers has other interesting consequences on properties. For example, when crystallizable poly(L-lactide)-based triblock and multiblock copolymers are investigated, it is found that the multiblock copolymers have much slower crystallization kinetics. Additionally, the total number of blocks connected together is found to effect the linear viscoelastic properties as well as the alignment of lamellar domains under uniaxial extension. Finally, the synthesis and characterization of pressure-sensitive adhesives based upon renewable PLA-containing triblock copolymers and a renewable tackifier is detailed. Together, the results give insight into the effect of chain architecture, composition, and morphology on the mechanical behavior, thermal properties, and rheological properties of PLA-based materials.

  11. The structure-property relationships of powder processed Fe-Al-Si alloys

    Energy Technology Data Exchange (ETDEWEB)

    Prichard, Paul D. [Iowa State Univ., Ames, IA (United States)

    1998-02-23

    Iron-aluminum alloys have been extensively evaluated as semi-continuous product such as sheet and bar, but have not been evaluated by net shape P/M processing techniques such as metal injection molding. The alloy compositions of iron-aluminum alloys have been optimized for room temperature ductility, but have limited high temperature strength. Hot extruded powder alloys in the Fe-Al-Si system have developed impressive mechanical properties, but the effects of sintering on mechanical properties have not been explored. This investigation evaluated three powder processed Fe-Al-Si alloys: Fe-15Al, Fe-15Al-2.8Si, Fe-15Al-5Si (atomic %). The powder alloys were produced with a high pressure gas atomization (HPGA) process to obtain a high fraction of metal injection molding (MIM) quality powder (D84 < 32 μm). The powders were consolidated either by P/M hot extrusion or by vacuum sintering. The extruded materials were near full density with grain sizes ranging from 30 to 50 μm. The vacuum sintering conditions produced samples with density ranging from 87% to 99% of theoretical density, with an average grain size ranging from 26 μm to 104 μm. Mechanical property testing was conducted on both extruded and sintered material using a small punch test. Tensile tests were conducted on extruded bar for comparison with the punch test data. Punch tests were conducted from 25 to 550 C to determine the yield strength, and fracture energy for each alloy as a function of processing condition. The ductile to brittle transition temperature (DBTT) was observed to increase with an increasing silicon content. The Fe-15Al-2.8Si alloy was selected for more extensive testing due to the combination of high temperature strength and low temperature toughness due to the two phase α + DO3 structure. This investigation provided a framework for understanding the effects of silicon in powder processing and mechanical property behavior of Fe-Al-Si alloys.

  12. Structure/Property Relationships of Cyanate Ester Resins from Renewable Sources

    Science.gov (United States)

    2013-04-11

    PA #13158 13. SUPPLEMENTARY NOTES Viewgraph for the ACS Spring 2013 National Meeting, New Orleans, LA, 10 April 2013. 14. ABSTRACT This work presents...Winding / RTM Compatible with Thermoplastic Tougheners and Nanoscale Reinforcements Good Flame, Smoke, & Toxicity Characteristics Low Water Uptake

  13. Structure-Property Relationships for Optimal Thermo-Mechanical Performance in Organic Cyanate Ester

    Science.gov (United States)

    2013-02-05

    DISTRIBUTION / AVAILABILITY STATEMENT Distribution A: Approved for Public Release; Distribution Unlimited. PA #13029 13. SUPPLEMENTARY NOTES Briefing Charts...Viscosity Suitable for Filament Winding / RTM Compatible with Thermoplastic Tougheners and Nanoscale Reinforcements Good Flame, Smoke, & Toxicity

  14. New Synthetic Methods and Structure-Property Relationships in Neptunium, Plutonium, and Americium Borates. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Albrecht-Schmitt, Thomas Edward

    2013-09-14

    The past three years of support by the Heavy Elements Chemistry Program have been highly productive in terms of advanced degrees awarded, currently supported graduate students, peer-reviewed publications, and presentations made at universities, national laboratories, and at international conferences. Ph.D. degrees were granted to Shuao Wang and Juan Diwu, who both went on to post-doctoral appointments at the Glenn T. Seaborg Center at Lawrence Berkeley National Laboratory with Jeff Long and Ken Raymond, respectively. Pius Adelani completed his Ph.D. with me and is now a post-doc with Peter C. Burns. Andrea Alsobrook finished her Ph.D. and is now a post-doc at Savannah River with Dave Hobbs. Anna Nelson completed her Ph.D. and is now a post-doc with Rod Ewing at the University of Michigan. As can be gleaned from this list, students supported by the Heavy Elements Chemistry grant have remained interested in actinide science after leaving my program. This follows in line with previous graduates in this program such as Richard E. Sykora, who did his post-doctoral work at Oak Ridge National Laboratory with R. G. Haire, and Amanda C. Bean, who is a staff scientist at Los Alamos National Laboratory, and Philip M. Almond and Thomas C. Shehee, who are both staff scientists at Savannah River National Laboratory, Gengbang Jin who is a staff scientist at Argonne National Lab, and Travis Bray who has been a post-doc at both LBNL and ANL. Clearly this program is serving as a pipe-line for students to enter into careers in the national laboratories. About half of my students depart the DOE complex for academia or industry. My undergraduate researchers also remain active in actinide chemistry after leaving my group. Dan Wells was a productive undergraduate of mine, and went on to pursue a Ph.D. on uranium and neptunium chalcogenides with Jim Ibers at Northwestern. After earning his Ph.D., he went directly into the nuclear industry.

  15. Novel multiphase systems based on thermoplastic chitosan: Analysis of the structure-properties relationships

    Science.gov (United States)

    Avérous, Luc; Pollet, Eric

    2016-03-01

    In the last years, biopolymers have attracted great attention. It is for instance the case of chitosan, a linear polysaccharide. It is a deacetylated derivative of chitin, which is the second most abundant polysaccharide found in nature after cellulose. Chitosan has been found to be nontoxic, biodegradable, biofunctional, and biocompatible in addition to having antimicrobial and antifungal properties, and thus has a great potential for environmental (packaging,) or biomedical applications.For preparing chitosan-based materials, only solution casting or similar methods have been used in all the past studies. Solution casting have the disadvantage in low efficiency and difficulty in scaling-up towards industrial applications. Besides, a great amount of environmentally unfriendly chemical solvents are used and released to the environment in this method. The reason for not using a melt processing method like extrusion or kneading in the past studies is that chitosan, like many other polysaccharides such as starch, has very low thermal stability and degrade prior to melting. Therefore, even if the melt processing method is more convenient and highly preferred for industrial production, its adaptation for polysaccharide-based materials remains very difficult. However, our recently published studies has demonstrated the successful use of an innovative melt processing method (internal mixer, extrusion,) as an alternative route to solution casting, for preparing materials based on thermoplastic chitosan. These promising thermoplastic materials, obtained by melt processing, have been the main topic of recent international projects, with partners from different countries Multiphase systems based on various renewable plasticizers have been elaborated and studied. Besides, different blends, and nano-biocomposites based on nanoclays, have been elaborated and fully analyzed. The initial consortium of this vast project was based on an international consortium (Canada, Australia, France). This project is currently ongoing and open, with new international academic partners (Mexico, Brazil and Spain).

  16. First-Principles Study of Structure Property Relationships of Monolayer (Hydroxy)Oxide-Metal Bifunctional Electrocatalysts

    DEFF Research Database (Denmark)

    Zeng, Zhenhua; Kubal, Joseph; Greeley, Jeffrey Philip

    2015-01-01

    In the present study, on the basis of detailed density functional theory (DFT) calculations, and using Ni hydroxy(oxide) films on Pt(111) and Au(111) electrodes as model systems, we describe a detailed structural and electrocatalytic analysis of hydrogen evolution (HER) at three-phase boundaries...... of information that is inaccessible by purely experimental means, and these structures, in turn, strongly suggest that a bifunctional reaction mechanism for alkaline HER will be operative at the interface between the films, the metal substrates, and the surrounding aqueous medium. This bifunctionality produces...... important changes in the calculated barriers of key elementary reaction steps, including water activation and dissociation, as compared to traditional monofunctional Pt surfaces. The successful identification of the structures of thin metal films and three-phase boundary catalysts is not only an important...

  17. Investigating the Structure-Property Relationships of Aqueous Self-Assembled Materials

    Science.gov (United States)

    Krogstad, Daniel Vincent

    The components of all living organisms are formed through aqueous self-assembly of organic and inorganic materials through physical interactions including hydrophobic, electrostatic, and hydrogen bonding. In this dissertation, these physical interactions were exploited to develop nanostructured materials for a range of applications. Peptide amphiphiles (PAs) self-assemble into varying structures depending on the physical interactions of the peptides and tails. PA aggregation was investigated by cryo-TEM to provide insight on the effects of varying parameters, including the number and length of the lipid tails as well as the number, length, charge, hydrophobicity, and the hydrogen bonding ability of the peptides. It was determined that cylindrical micelles are most commonly formed, and that specific criteria must be met in order to form spherical micelles, nanoribbons, vesicles or less ordered aggregates. Controlling the aggregated structure is necessary for many applications---particularly in therapeutics. Additionally, two-headed PAs were designed to act as a catalyst and template for biomimetic mineralization to control the formation of inorganic nanomaterials. Finally, injectable hydrogels made from ABA triblock copolymers were synthesized with the A blocks being functionalized with either guanidinium or sulfonate groups. These oppositely charged polyelectrolyte endblocks formed complex coacervate domains, which served as physical crosslinks in the hydrogel network. The mechanical properties, the network structure, the nature of the coacervate domain and the kinetics of hydrogel formation were investigated as a function of polymer concentration, salt concentration, pH and stoichiometry with rheometry, SAXS and SANS. It was shown that the mechanical properties of the hydrogels was highly dependent on the structural organization of the coacervate domains and that the properties could be tuned with polymer and salt concentration. Polymer and salt concentration were also shown to play roles in determining the size and density of the coacervate domains. Additionally, 20 wt% hydrogels were shown to form through a nucleation and growth pathway, in which the coacervate domains formed within minutes, the BCC structure was predominant within 100 minutes, but the equilibrium structure was not achieved for months. Ultimately, the work presented in this dissertation has resulted in an improved understanding of the physical interactions that are needed for self-assembly and may eventually lead to smarter design of nanomaterials for therapeutic, electronic and mechanical applications.

  18. Structure-property relationships in hybrid dental nanocomposite resins containing monofunctional and multifunctional polyhedral oligomeric silsesquioxanes.

    Science.gov (United States)

    Wang, Weiguo; Sun, Xiang; Huang, Li; Gao, Yu; Ban, Jinghao; Shen, Lijuan; Chen, Jihua

    2014-01-01

    Organic-inorganic hybrid materials, such as polyhedral oligomeric silsesquioxanes (POSS), have the potential to improve the mechanical properties of the methacrylate-based composites and resins used in dentistry. In this article, nanocomposites of methacryl isobutyl POSS (MI-POSS [bears only one methacrylate functional group]) and methacryl POSS (MA-POSS [bears eight methacrylate functional groups]) were investigated to determine the effect of structures on the properties of dental resin. The structures of the POSS-containing networks were determined by scanning electron microscopy, transmission electron microscopy, X-ray diffraction, and Fourier transform infrared spectroscopy. Monofunctional POSS showed a strong tendency toward aggregation and crystallization, while multifunctional POSS showed higher miscibility with the dimethacrylate monomer. The mechanical properties and wear resistance decreased with increasing amounts of MI-POSS, indicating that the MI-POSS agglomerates act as the mechanical weak point in the dental resins. The addition of small amounts of MA-POSS improved the mechanical and shrinkage properties. However, samples with a higher MA-POSS concentration showed lower flexural strength and flexural modulus, indicating that there is a limited range in which the reinforcement properties of MA-POSS can operate. This concentration dependence is attributed to phase separation at higher concentrations of POSS, which affects the structural integrity, and thus, the mechanical and shrinkage properties of the dental resin. Our results show that resin with 3% MA-POSS is a potential candidate for resin-based dental materials.

  19. Tribology, UV degradation, and structure-property-processing relationships of detonation nanodiamond-polyethylene nanocomposites

    Science.gov (United States)

    Tipton, John

    Nanoscale reinforcements offer the possibility of coupling the already proven high strength to weight properties of polymer matrix composites with additional multifunctional properties such as electrical conductivity, thermal conductivity, unique optics, UV/IR radiation absorption, and enhanced wear resistance. This work presents materials based on detonation nanodiamonds dispersed in two types of polyethylene. The work begins with an understanding of nucleation phenomena. It was discovered through isothermal kinetics using differential scanning calorimetry that nanodiamonds act as nucleating agents during polyethylene crystallization. A processing technique to disperse nanodiamonds into very viscous ultra-high molecular weight polyethylene was developed and analyzed. These composites were further studied using dynamic mechanical analysis which showed increases in both stiffness and energy absorbing modes over unfilled UHMWPE. Exposure to UV degradation caused a failure of the polymer microstructure which was found to be caused by residual tensile stresses between the polymer particles formed during processing. These high stress regions were more prone to photo oxidation even though the nanodiamond particles were shown to decrease surface oxidation. Additionally, the tribological properties of UHMWPE/nanodiamond composites were investigated. Ultra-high molecular weight polyethylene is an already proven ultra tough and wear resistant polymer that is used in many high performance thermoplastic applications such as bearings, surfaces (skids/wheels), ropes/nets, and orthopedic implants. This work showed that UHMWPE loaded with 5.0wt% nanodiamonds might be a candidate to replace the currently used crosslinked polyethylene material used in orthopedic implants.

  20. Kinetic Control of Aqueous Hydrolysis: Modulating Structure/Property Relationships in Inorganic Crystals

    Science.gov (United States)

    Neilson, James R.

    2011-12-01

    A grand challenge in materials science and chemistry revolves around the preparation of materials with desired properties by controlling structure on multiple length scales. Biology approaches this challenge by evolving tactics to transform soluble precursors into materials and composites with macro-scale and atomic precision. Studies of biomineralization in siliceous sponges led to the discovery of slow, catalytic hydrolysis of molecular precursors in the biogenesis of silica skeletal elements with well defined micro- and nano-scale architectures. However, the role of aqueous hydrolysis in the limit of kinetic control is not well understood; this allows us to form a central hypothesis: that the kinetics of hydrolysis modulate the structures of materials and their properties. As a model system, the diffusion of a simple hydrolytic catalyst (such as ammonia) across an air-water interface into a metal salt solution reproduces some aspects of the chemistry found in biomineralization, namely kinetic and vectorial control. Variation of the catalyst concentration modulates the hydrolysis rate, and thus alters the resulting structure of the inorganic crystals. Using aqueous solutions of cobalt(II) chloride, each product (cobalt hydroxide chloride) forms with a unique composition, despite being prepared from identical mother liquors. Synchrotron X-ray total scattering methods are needed to locate the atomic positions in the material, which are not aptly described by a traditional crystallographic unit cell due to structural disorder. Detailed definition of the structure confirms that the hydrolysis conditions systematically modulate the arrangement of atoms in the lattice. This tightly coupled control of crystal formation and knowledge of local and average structures of these materials provides insight into the unusual magnetic properties of these cobalt hydroxides. The compounds studied show significant and open magnetization loops with little variation with composition or structure, yet subtle and systematic changes in the mean-field spin interaction strength and spin entropy loss. Meanwhile, neutron powder diffraction reveals a fully compensated Ńeel state; a detailed analysis of the local structure defines the aperiodic clusters of polyhedra responsible for magnetic order. The rate of hydrolysis of metal precursors modulates the disposition of these polyhedral clusters. The strategy of kinetically controlling aqueous hydrolysis also extends to the formation of stoichiometrically ordered bimetallic crystals [MSn(OH)6], where the hydrolysis behavior for dissimilar metal cations must be controlled via counteranions or precursor selection. In the formation of these ordered double perovskite hydroxides, the rate of hydrolysis is held constant in the limit of kinetic control. Instead, the propensities of different cations to undergo controlled hydrolysis are probed by their ability to form ordered crystals. Collectively, these studies demonstrate how systematic variation in the kinetic conditions of materials preparation and the character of each solute control the structure and properties of materials, with a precision not attainable through traditional or near-equilibrium approaches.

  1. Electron irradiation effects on partially fluorinated polymer films: Structure-property relationships

    CERN Document Server

    Nasef, M M

    2003-01-01

    The effects of electron beam irradiation on two partially fluorinated polymer films i.e. poly(vinylidene fluoride) (PVDF) and poly(ethylene-tetrafluoroethylene) copolymer (ETFE) are studied at doses ranging from 100 to 1200 kGy in air at room temperature. Chemical structure, thermal and mechanical properties of irradiated films are investigated. FTIR show that both PVDF and ETFE films undergo similar changes in their chemical structures including the formation of carbonyl groups and double bonding. The changes in melting and crystallisation temperatures (T sub m and T sub c) in both irradiated films are functions of irradiation dose and reflect the disorder in the chemical structure caused by the competition between crosslinking and chain scission. The heat of melting (DELTA H sub m) and the degree of crystallinity (X sub c) of PVDF films show no significant changes with the dose increase, whereas those of ETFE films are reduced rapidly after the first 100 kGy. The tensi