Sample records for chemical compounds by primary element or compound

  1. Three Packets of Minerals of the Periodic Table of Chemical Elements and Chemical Compounds

    CERN Document Server

    Labushev, Mikhail M


    The concepts of alpha- and beta-packets of the periodic table of chemical elements and chemical compounds are defined. The first of the 47 minerals alpha-packets is composed. In it all minerals are arranged in increasing Iav index of proportionality of atomic weights of composing chemical elements, the same way as chemical elements are located in increasing atomic weights in the Periodic table. The packet includes 93 known minerals and two compounds - N2O5 and CO2 - being actually minerals. Beta-packet of oxides and hydroxides minerals includes 88 known minerals and five chemical compounds - N2O5, CO2, CO, SO3 and SO2. Two minerals of the packet have not been determined yet. Besides, beta-packet of minerals with sulfur, selenium or arsenic is composed, with one mineral not defined yet. The results of the calculations can be used for further development of the Periodic Table of Chemical Elements and Chemical Compounds and their properties investigation.

  2. Formation of intermetallic compound at interface between rare earth elements and ferritic-martensitic steel by fuel cladding chemical interaction

    Institute of Scientific and Technical Information of China (English)

    Jun Hwan Kim; Byoung Oon Lee; Chan Bock Lee; Seung Hyun Jee; Young Soo Yoon


    The intermetallic compounds formation at interface between rare earth elements and clad material were investigated to demonstrate the effects of rare earth elements on fuel-cladding chemical interaction (FCCI) behavior.Mischmetal (70Ce-30La) and Nd were prepared as rare earth elements.Diffusion couple testing was performed on the rare earth elements and cladding (9Cr2W steel) near the operation temperature of(sodium-cooled fast reactor) SFR fuel.The performance of a diffusion barrier consisting of Zr and V metallic foil against the rare earth elements was also evaluated.Our results showed that Ce and Nd in the rare earth elements and Fe in the clad material interdiffused and reacted to form intermetallic species according to the parabolic rate law,describing the migration of the rare earth element.The diffusion of Fe limited the reaction progress such that the entire process was governed by the cubic rate law.Rare earth materials could be used as a surrogate for high burnup metallic fuels,and the performance of the barrier material was demonstrated to be effective.

  3. Element and chemical compounds transfer in bio-crude from hydrothermal liquefaction of microalgae. (United States)

    Tang, Xiaohan; Zhang, Chao; Li, Zeyu; Yang, Xiaoyi


    In this study, hydrothermal liquefaction (HTL) experiments of Nannochloropsis and Spirulina were carried out at different temperatures (220-300 °C) to explore the effects of temperature on bio-crude yield and properties. The optimal temperature for bio-crude yield was around 260-280 °C. Transfers of element and chemical compounds in bio-crude were discussed in detail to deduce the reaction mechanism. The hydrogen and carbon recoveries were consistent with the results of bio-crude yields at every temperature point. The relative percentage of fatty acid in bio-crude decreased and the amine and amide increased for both microalgae with temperature rising. The N-heterocyclic compounds in bio-crude increased with temperature rising for Nannochloropsis, while decreased when temperature increased from 220 °C to 280 °C for Spirulina. Bio-crude gained at higher temperature or from microalgae with high protein content may contain high heteroatom compounds.

  4. Public chemical compound databases. (United States)

    Williams, Anthony J


    The internet has rapidly become the first port of call for all information searches. The increasing array of chemistry-related resources that are now available provides chemists with a direct path to the information that was previously accessed via library services and was limited by commercial and costly resources. The diversity of the information that can be accessed online is expanding at a dramatic rate, and the support for publicly available resources offers significant opportunities in terms of the benefits to science and society. While the data online do not generally meet the quality standards of manually curated sources, there are efforts underway to gather scientists together and 'crowdsource' an improvement in the quality of the available data. This review discusses the types of public compound databases that are available online and provides a series of examples. Focus is also given to the benefits and disruptions associated with the increased availability of such data and the integration of technologies to data mine this information.

  5. Targeting apoptosis pathways by natural compounds in cancer: marine compounds as lead structures and chemical tools for cancer therapy. (United States)

    von Schwarzenberg, Karin; Vollmar, Angelika M


    Natural compounds derived from marine organisms have shown a wide variety of anti-tumor effects and a lot of attention has been drawn to further development of the isolated compounds. A vast quantity of individual chemical structures from different organisms has shown a variety of apoptosis inducing mechanisms in a variety of tumor cells. The bis-steroidal cephalostatin 1 for example, induces apoptosis via activation of caspases whereas the polyketide discodermolide inhibits cell growth by binding to and stabilizing microtubule and salisporamide A, the product of an actinobacterial strain, is an inhibitor of the proteasome. This great variety of mechanisms of action can help to overcome the multitude of resistances exhibited by different tumor specimens. Products from marine organisms and their synthetic derivates are therefore an important source for new therapeutics for single agent or combined therapy with other chemotherapeutics to support the struggle against cancer.

  6. [Experience in the use of chemical compounds for the primary identification and differentiation of enteroviruses]. (United States)

    Amvros'eva, T V; Votiakov, V I; Andreeva, O T; Kazinets, O N; Bogush, Z F; Sharko, R M; Kvacheva, Z B


    Data on the usage of chemical inhibitors nifan and belvtazid, which possess a selective and antienteroviral effect, in the primary identification of enteroviruses and their differentiation into polio- and non-poliomyelytic ones isolated from human clinical materials or the environment by using the cell culture are presented in the article. The method is recommended for the practical use by the virology service in the diagnostics of enteroviral infections and in the identification of cytopathic agents isolated from the enviroment.

  7. Inhibition of the compound action potentials of frog sciatic nerves by aroma oil compounds having various chemical structures. (United States)

    Ohtsubo, Sena; Fujita, Tsugumi; Matsushita, Akitomo; Kumamoto, Eiichi


    Plant-derived chemicals including aroma oil compounds have an ability to inhibit nerve conduction and modulate transient receptor potential (TRP) channels. Although applying aroma oils to the skin produces a local anesthetic effect, this has not been yet examined throughly. The aim of the present study was to know how nerve conduction inhibitions by aroma oil compounds are related to their chemical structures and whether these activities are mediated by TRP activation. Compound action potentials (CAPs) were recorded from the frog sciatic nerve by using the air-gap method. Citral (aldehyde), which activates various types of TRP channels, attenuated the peak amplitude of CAP with the half-maximal inhibitory concentration (IC50) value of 0.46 mmol/L. Another aldehyde (citronellal), alcohol (citronellol, geraniol, (±)-linalool, (-)-linalool, (+)-borneol, (-)-borneol, α-terpineol), ester (geranyl acetate, linalyl acetate, bornyl acetate), and oxide (rose oxide) compounds also reduced CAP peak amplitudes (IC50: 0.50, 0.35, 0.53, 1.7, 2.0, 1.5, 2.3, 2.7, 0.51, 0.71, 0.44, and 2.6 mmol/L, respectively). On the other hand, the amplitudes were reduced by a small extent by hydrocarbons (myrcene and p-cymene) and ketone (camphor) at high concentrations (2-5 mmol/L). The activities of citral and other TRP agonists ((+)-borneol and camphor) were resistant to TRP antagonist ruthenium red. An efficacy sequence for the CAP inhibitions was generally aldehydes ≥ esters ≥ alcohols > oxides > hydrocarbons. The CAP inhibition by the aroma oil compound was not related to its octanol-water partition coefficient. It is suggested that aroma oil compounds inhibit nerve conduction in a manner specific to their chemical structures without TRP activation.

  8. Improving solubility and chemical stability of natural compounds for medicinal use by incorporation into liposomes. (United States)

    Coimbra, Maria; Isacchi, Benedetta; van Bloois, Louis; Torano, Javier Sastre; Ket, Aldo; Wu, Xiaojie; Broere, Femke; Metselaar, Josbert M; Rijcken, Cristianne J F; Storm, Gert; Bilia, Rita; Schiffelers, Raymond M


    Natural bioactive compounds have been studied for a long time for their chemopreventive and therapeutic potential in several chronic inflammatory diseases, including cancer. However, their physicochemical properties generally result in poor chemical stability and lack of in vivo bioavailability. Very few human clinical trials have addressed absorption, distribution, metabolism, and excretion of these compounds in relation to efficacy. This limits the use of these valuable natural compounds in the clinic. In this study, we examined caffeic acid (derivatives), carvacrol (derivatives), thymol, pterostilbene (derivatives), and N-(3-oxo-dodecanoyl)-l-homoserine lactone. These are natural compounds with strong anti-inflammatory properties derived from plants and bacteria. However, these compounds have poor water solubility or are chemically unstable. To overcome these limitations we have prepared liposomal formulations. Our results show that lipophilic 3-oxo-C(12)-homoserine lactone and stilbene derivatives can be loaded into liposomal lipid bilayer with efficiencies of 50-70%. Thereby, the liposomes solubilize these compounds, allowing intravenous administration without use of solvents. When compounds could not be loaded into the lipid bilayer (carvacrol and thymol) or are rapidly extracted from the liposomes in the presence of serum albumin (3-oxo-C(12)-homoserine lactone and pterostilbene derivatives), derivatization of the compound into a water-soluble prodrug was shown to improve loading efficiency and encapsulation stability. The phosphate forms of carvacrol and pterostilbene were loaded into the aqueous interior of the liposomes and encapsulation was unaffected by the presence of serum albumin. Chemical instability of resveratrol was improved by liposome-encapsulation, preventing inactivating cis-trans isomerization. For caffeic acid, liposomal encapsulation did not prevent oxidation into a variety of products. Still, by derivatization into a phenyl ester, the

  9. Monitoring the Evolution of Major Chemical Compound in Dairy Products During Shelf-Life by FTIR

    Directory of Open Access Journals (Sweden)

    Adriana Păucean


    Full Text Available Fourier-transform infrared (FTIR spectroscopy is considered to be a comprehensive and sensitive method to characterize the chemical composition and for detection of molecular changes in different samples. In this study, FTIRspectroscopy  was employed as an rapid and low-cost technique in order to characterize the FTIR spectra and identify appropriate spectral regions for dairy product fermented by a lactic culture consisting by species of Lactococcus lactis and Leuconostoc mesenteroides. A second objective was to monitore the key chemical compounds (lactose, lactic acid, flavors during fermentation and refrigerated storage (1-21 days, at 4-6°C. By FT-IR fingerprint during fermentation we identified changes of the spectra pattern with specific increasing or decreasing peaks for lactose, lactic acid, esters, aromatic compounds, aminoacids, fatty acids. Also the technique was able to identify chemical compounds involved in the microbial activity such as phosphates and phosphorylated carbohydrates during fermentation and dairy product shelf-life. All the major chemical compounds recorded significant increaments during fermentation and refrigerated storage comparing with the raw milk.

  10. Predicting partitioning of volatile organic compounds from air into plant cuticular matrix by quantum chemical descriptors

    Institute of Scientific and Technical Information of China (English)


    Based on theoretical linear solvation energy relationship and quantum chemical descriptors computed by AM1 Hamiltonian, a new model is developed to predict the partitioning of some volatile organic compounds between the plant cuticular matrix and air.

  11. Chemical effect on diffusion in intermetallic compounds (United States)

    Chen, Yi-Ting

    With the trend of big data and the Internet of things, we live in a world full of personal electronic devices and small electronic devices. In order to make the devices more powerful, advanced electronic packaging such as wafer level packaging or 3D IC packaging play an important role. Furthermore, ?-bumps, which connect silicon dies together with dimension less than 10 ?m, are crucial parts in advanced packaging. Owing to the dimension of ?-bumps, they transform into intermetallic compound from tin based solder after the liquid state bonding process. Moreover, many new reliability issues will occur in electronic packaging when the bonding materials change; in this case, we no longer have tin based solder joint, instead, we have intermetallic compound ?-bumps. Most of the potential reliability issues in intermetallic compounds are caused by the chemical reactions driven by atomic diffusion in the material; thus, to know the diffusivities of atoms inside a material is significant and can help us to further analyze the reliability issues. However, we are lacking these kinds of data in intermetallic compound because there are some problems if used traditional Darken's analysis. Therefore, we considered Wagner diffusivity in our system to solve the problems and applied the concept of chemical effect on diffusion by taking the advantage that large amount of energy will release when compounds formed. Moreover, by inventing the holes markers made by Focus ion beam (FIB), we can conduct the diffusion experiment and obtain the tracer diffusivities of atoms inside the intermetallic compound. We applied the technique on Ni3Sn4 and Cu3Sn, which are two of the most common materials in electronic packaging, and the tracer diffusivities are measured under several different temperatures; moreover, microstructure of the intermetallic compounds are investigated to ensure the diffusion environment. Additionally, the detail diffusion mechanism was also discussed in aspect of diffusion

  12. Chemical Characterization of Compounds Released by Marine Mammals. (United States)


    W:.. CHEMICAL ANALYSIS . MATERIALS AND MODS One sample of urine and four of semen ( sperm and/or seminal fluid) were obtained from a male Atlantic...Analysis: Seminal Plasma and Prostatic Fluid Compositions and their Interrelations with Sperm Quality, Int J Fertil, vol 22(3), p 140-147, 1977 4o 43...Ahluwalia, B and Holman, RT, Fatty Acid Composition of Lipids of Bull, Boar , Rabbit and Human Semen, J Reprod Fert, vol 18, p 431-437, 1969 64. Glenn

  13. Protocol for serial cultivation of epithelial cells without enzymes or chemical compounds. (United States)

    Ye, Dongxia; Peramo, Antonio


    Deriving keratinocytes from epidermis or oral mucosa is a critical first step in the construction of cell-based tissue engineering and regenerative medicine applications. It would be advantageous to develop a methodology to grow adult somatic cells with maximum plasticity in a rapid fashion and in large numbers with minimal manipulation. With routine methods, keratinocytes are cultured in standard amount of medium and passaged with enzymes, and the confluence of the monolayer induces differentiation and eventual cell death. A protocol to expand keratinocytes in culture by growing keratinocyte in large numbers using a technique in which keratinocytes are released into the overlaying medium, effectively "popping-up" into suspension from the cell monolayer, is described in this chapter. This technique does not require the use of enzymes or chemical compounds for serial cultivation. The cells possess the ability of active cell proliferation at 100 % confluence over 1-2 months' time. Based on previous characterization reports, these are untransformed, normal keratinocytes that appear to be highly suitable for clinical applications.

  14. Chemical shift of U L3 edges in different uranium compounds obtained by X-ray absorption spectroscopy with synchrotron radiation

    Indian Academy of Sciences (India)

    D Joseph; C Nayak; P Venu Babu; S N Jha; D Bhattacharyya


    Uranium L3 X-ray absorption edge was measured in various compounds containing uranium in U4+, U5+ and U6+ oxidation states. The measurements have been carried out at the Energy Dispersive EXAFS beamline (BL-08) at INDUS-2 synchrotron radiation source at RRCAT, Indore. Energy shifts of ∼ 2–3 eV were observed for U L3 edge in the U-compounds compared to their value in elemental U. The different chemical shifts observed for the compounds having the same oxidation state of the cation but different anions or ligands show the effect of different chemical environments surrounding the cations in determining their X-ray absorption edges in the above compounds. The above chemical effect has been quantitatively described by determining the effective charges on U cation in the above compounds.

  15. Antitumor activity of chemical modified natural compounds

    Directory of Open Access Journals (Sweden)

    Marilda Meirelles de Oliveira


    Full Text Available Search of new activity substances starting from chemotherapeutic agents, continously appears in international literature. Perhaps this search has been done more frequently in the field of anti-tumor chemotherapy on account of the unsuccess in saving advanced stage patients. The new point in this matter during the last decade was computer aid in planning more rational drugs. In near future "the accessibility of supercomputers and emergence of computer net systems, willopen new avenues to rational drug design" (Portoghese, P. S. J. Med. Chem. 1989, 32, 1. Unknown pharmacological active compounds synthetized by plants can be found even without this eletronic devices, as tradicional medicine has pointed out in many contries, and give rise to a new drug. These compounds used as found in nature or after chemical modifications have produced successful experimental medicaments as FAA, "flavone acetic acid" with good results as inibitors of slow growing animal tumors currently in preclinical evaluation for human treatment. In this lecture some international contributions in the field of chemical modified compounds as antineoplasic drugs will be examined, particularly those done by Brazilian researches.

  16. Behavior of radon, chemical compounds and stable elements in underground water; Comportamiento de radon, compuestos quimicos y elementos estables en agua subterranea

    Energy Technology Data Exchange (ETDEWEB)

    Lopez R, N.; Segovia, N.; Lopez, M.B.E.; Pena, P. [Instituto Nacional de Investigaciones Nucleares, A.P. 18-1027, 11801 Mexico D.F. (Mexico); Armienta, M.A.; Godinez, L. [IGFUNAM, Ciudad Universitaria, 04510 Mexico D.F. (Mexico); Seidel, J.L. [ISTEEM, M.S.E. Montpellier (France)


    The radon behavior, chemical compounds, major and trace elements in water samples of four springs and three wells of urban and agricultural zones around the Jocotitlan volcano and El Oro region was determined, both of them located in the medium part of the Mexican neo-volcanic axis. The {sup 222} Rn was measured by the liquid scintillation method, the analysis of major components was realized with conventional chemical techniques, while the trace elements were quantified using an Icp-Ms. The average values of the radon concentrations obtained during one year were constant relatively, in an interval from 0.97 to 4.99 Bq/lt indicating a fast transport from the reload area toward the sampling points. the compounds, major and trace elements showed differences which indicate distinct origins of water from the site studies. (Author)

  17. Estrogenicity profile and estrogenic compounds determined in river sediments by chemical analysis, ELISA and yeast assays. (United States)

    Viganò, Luigi; Benfenati, Emilio; van Cauwenberge, Anne; Eidem, Janne K; Erratico, Claudio; Goksøyr, Anders; Kloas, Werner; Maggioni, Silvia; Mandich, Alberta; Urbatzka, Ralph


    An effects-directed strategy was applied to bed sediments of a polluted tributary in order to isolate and identify the major estrogenic chemicals it discharges into the River Po, the principal Italian watercourse. Sediment extract was concentrated by solid phase extraction and then fractioned into 10 fractions by reversed phase high performance liquid chromatography (RP-HPLC). Estrogenic activity of whole extract and fractions were determined using a recombinant yeast assay containing the human estrogen receptor (YES). The 10 fractions and whole extract were analysed for target compounds, e.g. estrone (E1), 17beta-estradiol (E2), estriol (E3), 4-nonylphenol (NP), 4-tert-octylphenol (t-OP), bisphenol A (BPA), using both liquid chromatography-tandem mass spectrometry (LC-MS/MS) and non-competitive enzyme-linked immunosorbent assays (ELISA). The YES assay determined high estrogenic activity in whole sediment (15.6 ng/g EE2 equivalents), and positive results for fractions nr 1, 2, 6, 7 and 8. E1, E3 and NP were the main estrogenic chemicals, however, other unidentified compounds contributed to sediment estrogenicity, particularly for polar fractions nr 1 and 2. A GC-MS screening performed in scan mode identified other potential contributors such as phthalates (DBP, BBP), and OP isomers. A next sampling campaign extended to other tributaries and receiving stretches of the River Po confirmed E1, E3 and NP as major estrogenic chemicals potentially threatening other sites of the main river. In general, target compound ELISAs have been shown to be suitable tools for a rapid screening of wide areas or large numbers of environmental samples for estrogenic risk. The potential for interferences suggests however to use cautiously the concentration values obtained from some of the immunoassays.

  18. Lattice parameters and stability of the spinel compounds in relation to the ionic radii and electronegativities of constituting chemical elements. (United States)

    Brik, Mikhail G; Suchocki, Andrzej; Kamińska, Agata


    A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a simple empirical model and finding its linear equation, which links together the above-mentioned quantities. The derived equation gives good agreement between the experimental and modeled values of the lattice parameters in the considered group of spinels, with an average relative error of about 1% only. The proposed model was improved further by separate consideration of several groups of spinels, depending on the nature of the anion (oxygen, sulfur, selenium/tellurium, nitrogen). The developed approach can be efficiently used for prediction of lattice constants for new isostructural materials. In particular, the lattice constants of new hypothetic spinels ZnRE2O4, CdRE2S4, CdRE2Se4 (RE = rare earth elements) are predicted in the present Article. In addition, the upper and lower limits for the variation of the ionic radii, electronegativities, and their certain combinations were established, which can be considered as stability criteria for the spinel compounds. The findings of the present Article offer a systematic overview of the structural properties of spinels and can serve as helpful guides for synthesis of new spinel compounds.

  19. Chemical Reactions of Metal-Metal Bonded Compounds of the Transition Elements. (United States)


    methanol, has led to the isolation ot solvento complexes , e.g. Mo2 Cl4 (PPh3 )2 (MeOH)2, in which onc ot the ligands L in XLI is replaced by a solvent...Hexa- and Other Polynuclear Complexes .... 8 2. Formation of Metal-Metal Bonds.................... .................... 11 2.1. From Mononuclear...17 2.3. By Addition of a Metal Complex or Fragment Across an M-X Multiple Bond

  20. Chemical compound navigator: a web-based chem-BLAST, chemical taxonomy-based search engine for browsing compounds. (United States)

    Prasanna, M D; Vondrasek, Jiri; Wlodawer, Alexander; Rodriguez, H; Bhat, T N


    A novel technique to annotate, query, and analyze chemical compounds has been developed and is illustrated by using the inhibitor data on HIV protease-inhibitor complexes. In this method, all chemical compounds are annotated in terms of standard chemical structural fragments. These standard fragments are defined by using criteria, such as chemical classification; structural, chemical, or functional groups; and commercial, scientific or common names or synonyms. These fragments are then organized into a data tree based on their chemical substructures. Search engines have been developed to use this data tree to enable query on inhibitors of HIV protease ( These search engines use a new novel technique, Chemical Block Layered Alignment of Substructure Technique (Chem-BLAST) to search on the fragments of an inhibitor to look for its chemical structural neighbors. This novel technique to annotate and query compounds lays the foundation for the use of the Semantic Web concept on chemical compounds to allow end users to group, sort, and search structural neighbors accurately and efficiently. During annotation, it enables the attachment of "meaning" (i.e., semantics) to data in a manner that far exceeds the current practice of associating "metadata" with data by creating a knowledge base (or ontology) associated with compounds. Intended users of the technique are the research community and pharmaceutical industry, for which it will provide a new tool to better identify novel chemical structural neighbors to aid drug discovery.



  2. Quantum chemical studies of estrogenic compounds (United States)

    Quantum chemical methods are potent tools to provide information on the chemical structure and electronic properties of organic molecules. Modern computational chemistry methods have provided a great deal of insight into the binding of estrogenic compounds to estrogenic receptors (ER), an important ...

  3. Web-accessible Chemical Compound Information


    Roth, Dana L


    Web-accessible chemical compound information resources are widely available. In addition to fee-based resources, such as SciFinder Scholar and Beilstein, there is a wide variety of freely accessible resources such as ChemSpider and PubChem. The author provides a general description of various fee-based and free chemical compound resources. The free resources generally offer an acceptable alternative to fee-based resources for quick retrieval. It is assumed that readers will be familiar with ...

  4. Electrodeposition of alloys or compounds in molten salts and applications

    Directory of Open Access Journals (Sweden)

    Taxil P.


    Full Text Available This article deals with the different modes of preparation of alloys or intermetallic compounds using the electrodeposition in molten salts, more particularly molten alkali fluorides. The interest in this process is to obtain new materials for high technology, particularly the compounds of reactive components such as actinides, rare earth and refractory metals. Two ways of preparation are considered: (i electrocoating of the more reactive metal on a cathode made of the noble one and reaction between the two metals in contact, and (ii electrocoating on an inert cathode of the intermetallic compound by coreduction of the ions of each elements. The kinetic is controlled by the reaction at the electrolyte interface. A wide bibliographic survey on the preparation of various compounds (intermetallic compounds, borides, carbides… is given and a special attention is paid to the own experience of the authors in the preparation of these compounds and interpretation of their results.

  5. The Periodic Table as a Part of the Periodic Table of Chemical Compounds

    CERN Document Server

    Labushev, Mikhail M


    The numbers of natural chemical elements, minerals, inorganic and organic chemical compounds are determined by 1, 2, 3 and 4-combinations of a set 95 and are respectively equal to 95, 4,465, 138,415 and 3,183,545. To explain these relations it is suggested the concept of information coefficient of proportionality as mathematical generalization of the proportionality coefficient for any set of positive numbers. It is suggested a hypothesis that the unimodal distributions of the sets of information coefficients of proportionality for atomic weights of chemical elements of minerals and chemical compounds correspond to unimodal distributions of the above sets for combination of 2, 3 and 4 atomic weights of 95 natural chemical elements. The expected values of symmetrized distributions of information coefficients of proportionality sets for atomic weights of minerals and chemical compounds are proposed to be used to define chemical compounds, like atomic weights define chemical elements. Variational series of the e...

  6. [Simultaneous determination of chlorhexidine acetate and benzalkonium chloride in compound chemical disinfectants by capillary electrophoresis]. (United States)

    Song, Baohua; Ding, Xiaojing; Li, Jia; Wang, Zhi


    Benzalkonium chloride (BAC) is a mixture of alkyl substituted benzyl dimethylammonium chloride homologs (C12-BAC, C14-BAC and C16-BAC). Chlorhexidine acetate is a widely used effective component in compound chemical disinfectants. A method for the simultaneous determination of chlorhexidine acetate and benzalkonium chloride in compound chemical disinfectants by capillary electrophoresis (CE) was established. The CE analysis was carried out using an uncoated capillary with 50 microm i. d. and 37 cm total length. The running buffer was 150 mmol/L NaH2PO4-62.5 mmol/L H3PO4 (pH 2.5) containing 40% (v/v) acetonitrile. The sample medium was 50 mmol/L acetic acid-acetonitrile (1:1, v/v). The detection wavelength was 214 nm. The factors such as the buffer concentration and pH, the content of acetonitrile, which influenced the separation and accurate assay of compound chemical disinfectants were investigated in detail. The intra-day and inter-day precisions of the method were below 3. 0% and 3.7%, respectively. The limits of detection (LOD, signal to noise ratio (S/N) = 3) for chlorhexidine acetate, C12-BAC, Cl4-BAC and C16-BAC were 0. 3, 0.5, 0.5 and 0.5 mg/L, respectively. The limits of quantification (LOQ, S/N = 10) were 1.0, 1.5, 1.5, and 1.5 mg/L, respectively. The corrected peak area and the mass concentration of the four components mentioned above showed good linear relationships within the ranges of 1.0 - 400 mg/L, 1. 5 - 200 mg/L, 1.5 - 200 mg/L and 1.5 - 200 mg/L, with linear correlation coefficients (r) of 0.9995, 0.9998, 0.999 7 and 0.9998, respectively. The established method was used for the determination of the four disinfectants in the compound chemical disinfectants. The results were in good agreement with those obtained by the high performance liquid chromatographic method.

  7. Predicting physical-chemical properties of compounds from molecular structures by recursive neural networks. (United States)

    Bernazzani, Luca; Duce, Celia; Micheli, Alessio; Mollica, Vincenzo; Sperduti, Alessandro; Starita, Antonina; Tiné, Maria Rosaria


    In this paper, we report on the potential of a recently developed neural network for structures applied to the prediction of physical chemical properties of compounds. The proposed recursive neural network (RecNN) model is able to directly take as input a structured representation of the molecule and to model a direct and adaptive relationship between the molecular structure and target property. Therefore, it combines in a learning system the flexibility and general advantages of a neural network model with the representational power of a structured domain. As a result, a completely new approach to quantitative structure-activity relationship/quantitative structure-property relationship (QSPR/QSAR) analysis is obtained. An original representation of the molecular structures has been developed accounting for both the occurrence of specific atoms/groups and the topological relationships among them. Gibbs free energy of solvation in water, Delta(solv)G degrees , has been chosen as a benchmark for the model. The different approaches proposed in the literature for the prediction of this property have been reconsidered from a general perspective. The advantages of RecNN as a suitable tool for the automatization of fundamental parts of the QSPR/QSAR analysis have been highlighted. The RecNN model has been applied to the analysis of the Delta(solv)G degrees in water of 138 monofunctional acyclic organic compounds and tested on an external data set of 33 compounds. As a result of the statistical analysis, we obtained, for the predictive accuracy estimated on the test set, correlation coefficient R = 0.9985, standard deviation S = 0.68 kJ mol(-1), and mean absolute error MAE = 0.46 kJ mol(-1). The inherent ability of RecNN to abstract chemical knowledge through the adaptive learning process has been investigated by principal components analysis of the internal representations computed by the network. It has been found that the model recognizes the chemical compounds on the

  8. Chemical stability of extemporaneously compounded omeprazole formulations: a comparison of two methods of compounding. (United States)

    Garg, Sanjay; Svirskis, Darren; Al-Kabban, Majid; Farhan, Samer; Komeshi, Mohammed; Lee, Jacky; Liu, Quincy; Naidoo, Sacha; Kairuz, Therese


    Liquid preparations of omeprazole are compounded extemporaneously for patients who cannot tolerate or have difficulty with tablets or capsules, such as those with a nasogastric tube or jejunal or feeding tube, those with a swallowing disorder, and young children and the elderly. Recommendations for preparation of a liquid from the enteric-coated pellets of omeprazole capsules are available in the literature. The pellets are dissolved in a sodium bicarbonate solution; shaking is recommended to aid dissolution. Apparently some pharmacists crush the pellets to speed up the compounding process. The aim of this study was to investigate the chemical stability of omeprazole in extemporaneously compounded liquids prepared by the grinding and shaking methods. A high-performance liquid chromatographic method was developed for evaluation of chemical stability. Samples were stored at 2 deg C (refrigerated conditions) or 25 deg C/60% relative humidity and assayed for drug concentration at 0, 1, 2, 4, and 8 weeks. The method of preparation affected the chemical stability of omeprazole when stored at 25 deg C/60% relative humidity; it was stable for 4 weeks if prepared by the shaking method, but for only 1 week if prepared by the grinding method. For both methods, the suspension was stable for 8 weks if stored under refrigerated conditions. It is recommended that the shaking method be employed for extemporaneously compounded omeprazole suspensions, and that the prepared suspension be stored in the refrigerator.

  9. Stimulation of Ideas through Compound-Based Bibliometrics: Counting and Mapping Chemical Compounds for Analyzing Research Topics in Chemistry, Physics, and Materials Science. (United States)

    Barth, Andreas; Marx, Werner


    Counting compounds (rather than papers or citations) offers a new perspective for quantitative analyses of research activities. First of all, we can precisely define (compound-related) research topics and access the corresponding publications (scientific papers as well as patents) as a measure of research activity. We can also establish the time evolution of the publications dealing with specific compounds or compound classes. Moreover, the mapping of compounds by establishing compound-based landscapes has some potential to visualize the compound basis of research topics for further research activities. We have analyzed the rare earth compounds to give an example of a broad compound class. We present the number of the currently existing compounds and of the corresponding publications as well as the time evolution of the papers and patents. Furthermore, we have analyzed the rare earth cuprates (copper oxides) as an example of a narrower compound class to demonstrate the potential of mapping compounds by compound-based landscapes. We have quantified the various element combinations of the existing compounds and revealed all element combinations not yet realized in the synthesis within this compound class. Finally, we have analyzed the quasicrystal compound category as an example of a compound class that is not defined by a specific element combination or a molecular structure.

  10. Chemical shifts of K-X-ray absorption edges on copper in different compounds by X-ray absorption spectroscopy (XAS) with Synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Joseph, D., E-mail: [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Basu, S.; Jha, S.N.; Bhattacharyya, D. [Applied Spectroscopy Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)


    Cu K X-ray absorption edges were measured in compounds such as CuO, Cu(CH{sub 3}CO{sub 2}){sub 2}, Cu(CO{sub 3}){sub 2}, and CuSO{sub 4} where Cu is present in oxidation state of 2+, using the energy dispersive EXAFS beamline at INDUS-2 Synchrotron radiation source at RRCAT, Indore. Energy shifts of {approx}4-7 eV were observed for Cu K X-ray absorption edge in the above compounds compared to its value in elemental copper. The difference in the Cu K edge energy shifts in the different compounds having same oxidation state of Cu shows the effect of different chemical environments surrounding the cation in the above compounds. The above chemical effect has been quantitatively described by determining the effective charges on Cu cations in the above compounds.

  11. Chemical shifts of K-X-ray absorption edges on copper in different compounds by X-ray absorption spectroscopy (XAS) with Synchrotron radiation (United States)

    Joseph, D.; Basu, S.; Jha, S. N.; Bhattacharyya, D.


    Cu K X-ray absorption edges were measured in compounds such as CuO, Cu(CH3CO2)2, Cu(CO3)2, and CuSO4 where Cu is present in oxidation state of 2+, using the energy dispersive EXAFS beamline at INDUS-2 Synchrotron radiation source at RRCAT, Indore. Energy shifts of ˜4-7 eV were observed for Cu K X-ray absorption edge in the above compounds compared to its value in elemental copper. The difference in the Cu K edge energy shifts in the different compounds having same oxidation state of Cu shows the effect of different chemical environments surrounding the cation in the above compounds. The above chemical effect has been quantitatively described by determining the effective charges on Cu cations in the above compounds.

  12. Mathematical modeling of atmospheric fine particle-associated primary organic compound concentrations (United States)

    Rogge, Wolfgang F.; Hildemann, Lynn M.; Mazurek, Monica A.; Cass, Glen R.; Simoneit, Bernd R. T.


    An atmospheric transport model has been used to explore the relationship between source emissions and ambient air quality for individual particle phase organic compounds present in primary aerosol source emissions. An inventory of fine particulate organic compound emissions was assembled for the Los Angeles area in the year 1982. Sources characterized included noncatalyst- and catalyst-equipped autos, diesel trucks, paved road dust, tire wear, brake lining dust, meat cooking operations, industrial oil-fired boilers, roofing tar pots, natural gas combustion in residential homes, cigarette smoke, fireplaces burning oak and pine wood, and plant leaf abrasion products. These primary fine particle source emissions were supplied to a computer-based model that simulates atmospheric transport, dispersion, and dry deposition based on the time series of hourly wind observations and mixing depths. Monthly average fine particle organic compound concentrations that would prevail if the primary organic aerosol were transported without chemical reaction were computed for more than 100 organic compounds within an 80 km × 80 km modeling area centered over Los Angeles. The monthly average compound concentrations predicted by the transport model were compared to atmospheric measurements made at monitoring sites within the study area during 1982. The predicted seasonal variation and absolute values of the concentrations of the more stable compounds are found to be in reasonable agreement with the ambient observations. While model predictions for the higher molecular weight polycyclic aromatic hydrocarbons (PAH) are in agreement with ambient observations, lower molecular weight PAH show much higher predicted than measured atmospheric concentrations in the particle phase, indicating atmospheric decay by chemical reactions or evaporation from the particle phase. The atmospheric concentrations of dicarboxylic acids and aromatic polycarboxylic acids greatly exceed the contributions that

  13. Tattoo pigments are cleaved by laser light-the chemical analysis in vitro provide evidence for hazardous compounds. (United States)

    Vasold, Rudolf; Naarmann, Natascha; Ulrich, Heidi; Fischer, Daniela; König, Burkhard; Landthaler, Michael; Bäumler, Wolfgang


    In the western world, more than 80 million people decorate their skin with tattoos. Tattoo colorants are injected into the skin, like medical drugs. Most tattoo colorants are industrial pigments, and chemical industries have never produced them for human use but only to stain consumer goods. Up to 10% of tattooed people request removal of their tattoos because of an improved self-image or social stigmatization. In contrast to tattooing, physicians usually perform the tattoo removal. For that purpose laser light at very high intensities irradiates the skin to destroy the tattoo pigments. Based on a recent analysis of tattoo pigments, two widely used azo compounds were irradiated in suspension with laser and subsequently analyzed by using quantitative high-performance liquid chromatography and mass spectrometry. The high laser intensities cleaved the azo compounds, leading to an increase of decomposition products such as 2-methyl-5-nitroaniline, 2-5-dichloraniline and 4-nitro-toluene, which are toxic or even carcinogenic compounds. Moreover, the results of the chemical analysis show that the tattoo colorants already contain such compounds before laser irradiation. Because of a high number of patients undergoing laser treatment of tattoos and based on the results of our findings in vitro, it is an important goal to perform a risk assessment in humans regarding laser-induced decomposition products.

  14. [Studies on chemical compounds of Chlorella sorokiniana]. (United States)

    Zhang, Ling; Liu, Ping-huai; Wu, Jiao-na; Yang, Guo-fu; Suo, Yang-yang; Luo, Ning; Chen, Chen


    Chemical constituents of Chlorella sorokiniana were isolated and purified by repeated column chromatographies, over silicagel and Sephadex LH-20. Their structures were identified on the basis of physicochemical properties and spectroscopic data analysis. Five compounds were obtained from the petroleum ether extract of Chlorella sorokiniana, and their structures were identified as (22E, 24R)-5alpha, 3beta-epidioxiergosta-6, 22-dien-3beta-ol(1),(24S)-ergosta-7-en-3beta-ol(2), loliolide(3), stigmasta-7,22-dien-3beta,5alpha,6alpha-triol(4), and 3beta-hydroxy-5alpha,6alpha-epoxy-7-megastigmen-9-one(5). The main liposoluble fractions from Chlorella sorokiniana maiuly contain fatty acids, alkyl acids and olefine acids. Components 1-5 were isolated from the genus Chlorella for the first time.

  15. Chemical-genetic profile analysis of five inhibitory compounds in yeast

    Directory of Open Access Journals (Sweden)

    Alamgir Md


    Full Text Available Abstract Background Chemical-genetic profiling of inhibitory compounds can lead to identification of their modes of action. These profiles can help elucidate the complex interactions between small bioactive compounds and the cell machinery, and explain putative gene function(s. Results Colony size reduction was used to investigate the chemical-genetic profile of cycloheximide, 3-amino-1,2,4-triazole, paromomycin, streptomycin and neomycin in the yeast Saccharomyces cerevisiae. These compounds target the process of protein biosynthesis. More than 70,000 strains were analyzed from the array of gene deletion mutant yeast strains. As expected, the overall profiles of the tested compounds were similar, with deletions for genes involved in protein biosynthesis being the major category followed by metabolism. This implies that novel genes involved in protein biosynthesis could be identified from these profiles. Further investigations were carried out to assess the activity of three profiled genes in the process of protein biosynthesis using relative fitness of double mutants and other genetic assays. Conclusion Chemical-genetic profiles provide insight into the molecular mechanism(s of the examined compounds by elucidating their potential primary and secondary cellular target sites. Our follow-up investigations into the activity of three profiled genes in the process of protein biosynthesis provided further evidence concerning the usefulness of chemical-genetic analyses for annotating gene functions. We termed these genes TAE2, TAE3 and TAE4 for translation associated elements 2-4.

  16. Regularities of Formation of Ternary Intermetallic Compound between Transition Elements

    Institute of Scientific and Technical Information of China (English)

    Lixiu YAO; Jie YANG; Chenzhou YE; Nianyi CHEN


    Four parameters, φ (electronegativity), nws1/3 (valence electron density in Wagner-Seitz cell),R (Pauling's metallic radius) and Z (number of valence electrons in atom), and the pattern recognition methods were used to investigate the regularities of formation of ternary intermetallic compounds between three transition elements. The obtained mathematical model expressed by some inequalities can be used as a criterion of ternary compound formation in "unknown" phase diagrams of alloy systems.

  17. Removal of aromatic amines from water by montmorillonite-(cerium or zirconium) phosphate crosslinked compounds

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez-Pradas, E.; Villafranca-Sanchez, M.; Urena-Amate, M.D. (Univ. of Almeria (Spain). Dept. of Inorganic Chemistry); Del Rey-Bueno, F.; Garcia-Rodriguez, A. (Univ. of Granada (Spain). Dept. of Inorganic Chemistry)

    To evaluate the potential use of two montmorillonite-(Ce or Zr) phosphate crosslinked compounds in removing organic pollutants such as aniline, p-toluidine, and p-acetylaniline from water, adsorption experiments were performed under conditions of varied temperature (288 and 308 K). Adsorption on the montmorillonite-Ce-phosphate compound was best described by a hyperbolic (H-type) isotherm, whereas for the montmorillonite-Zr-phosphate compound, S-type isotherms were obtained for p-toluidine and aniline and L-type for p-acetylaniline. Amines adsorption increases with increasing temperature on the cerium crosslinked material, while for the zirconium-crosslinked compound, adsorption decreases as temperature increases from 288 to 308 K, possibly due to a mainly physical process. Fourier-transform infrared (FTIR) spectroscopy indicated that at the pH generated by the adsorbents, the protonated species of these amines plays an important role in the adsorption process. X-ray diffraction analysis showed that the aromatic amines are intercalated into the adsorbents. For any given amine, the cerium-montmorillonite adsorbent shows a higher capacity of adsorption compared with zirconium-montmorillonite adsorbent, so it might be reasonably used in removing aromatic amines from water.

  18. Determination of elemental composition of volatile organic compounds from Chinese rose oil by spectral accuracy and mass accuracy. (United States)

    Zhou, Wei; Zhang, Yaheng; Xu, Hongliang; Gu, Ming


    Elemental composition determination of volatile organic compounds through high mass accuracy and isotope pattern matching could not be routinely achieved with a unit-mass resolution mass spectrometer until the recent development of the comprehensive instrument line-shape calibration technology. Through this unique technology, both m/z values and mass spectral peak shapes are calibrated simultaneously. Of fundamental importance is that calibrated mass spectra have symmetric and mathematically known peak shapes, which makes it possible to deconvolute overlapped monoisotopes and their (13)C-isotope peaks and achieve accurate mass measurements. The key experimental requirements for the measurements are to acquire true raw data in a profile or continuum mode with the acquisition threshold set to zero. A total of 13 ions from Chinese rose oil were analyzed with internal calibration. Most of the ions produced high mass accuracy of better than 5 mDa and high spectral accuracy of better than 99%. These results allow five tested ions to be identified with unique elemental compositions and the other eight ions to be determined as a top match from multiple candidates based on spectral accuracy. One of them, a coeluted component (Nerol) with m/z 154, could not be identified by conventional GC/MS (gas chromatography/mass spectrometry) and library search. Such effective determination for elemental compositions of the volatile organic compounds with a unit-mass resolution quadrupole system is obviously attributed to the significant improvement of mass accuracy. More importantly, high spectral accuracy available through the instrument line-shape calibration enables highly accurate isotope pattern recognition for unknown identification.

  19. Emergy Evaluations of the Global Biogeochemical Cycles of Six Biologically Active Elements and Two Compounds (United States)

    Estimates of the emergy carried by the flows of biologically active elements (BAE) and compounds are needed to accurately evaluate the near and far field effects of anthropogenic wastes. The transformities and specific emergies of these elements and of their different chemical sp...

  20. Electrochemical behaviors of sulfhydryl compounds in the presence of elemental mercury. (United States)

    Yamamoto, Megumi; Charoenraks, Thiraporn; Pan-Hou, Hidemitsu; Nakano, Atsuhiro; Apilux, Amara; Tabata, Masaaki


    In the expression of bioaccumulated elemental mercury (Hg 0) toxicity, the first Hg 0 oxidation step is crucial. Therefore, to clarify the mechanism underlying the interactions of sulfhydryl (SH) compounds and Hg 0 in the present study, we analyzed the oxidation of reduced glutathione (GSH) and L-cysteine (Cys) in the presence of Hg 0 in aqueous solution by cyclic voltammetry (CV). Production of Hg2+ in the reaction mixture was found to increase along with a decrease in free SH residues. CV showed that the oxidation of Cys increased after a 4-h incubation in the presence of Hg(0), but the oxidation of Cys after a 24-h incubation was suppressed. Conversely, GSH oxidation increased with incubation time in the absence of Hg(0). In the presence of Hg(0), the oxidation of GSH was suppressed. The different reactivities of Cys and GSH with Hg(0) may arise from differences in their oxidation/reduction potentials and pH. The important SH compound interactions with Hg(0) oxidation were as follows: (i) oxidation of Hg(0) to form either mercurous ion (Hg+) or mercuric ion (Hg2+) which both form stable complexes in aqueous solution as Hg I (RS) or Hg II(RS)2; (ii) catalyzed oxidation of SH compounds in the presence of Hg 0; and (iii) suppression of the oxidation of SH compounds due to the reduced concentration of free SH compounds through the binding of SH compounds with Hg+ or Hg2+ The present results demonstrate the chemical reaction processes by which Hg 0 dissolves in aqueous solution in the presence of SH compounds, and contribute to our understanding of SH compounds in non-enzymatic Hg 0 oxidation in vivo.

  1. Characterization of traditional Istrian dry-cured ham by means of physical and chemical analyses and volatile compounds. (United States)

    Marušić, Nives; Petrović, Marinko; Vidaček, Sanja; Petrak, Tomislav; Medić, Helga


    The aroma-active compounds of Istrian dry-cured ham were investigated by using headspace-solid phase microextraction and gas chromatography-mass spectrometry (GC-MS). Samples of biceps femoris were also evaluated by measuring physical and chemical characteristics: moisture, protein, fat, ash and NaCl content, a(w) value; colour: L*, a*, b* and oxidation of fat: TBARS test. About 50 volatile compounds were identified and quantified which belonged to several classes of chemical: 5 alcohols, 8 aldehydes, 7 alkanes, 1 ketone, 2 esters, 9 monoterpenes and 15 sesquiterpenes. Except volatile compounds derived from lipolysis and proteolysis the most abundant constituents were terpenes (62.97; 41.43%) that originate from spices added in the salting phase of the production process.

  2. Separation of chiral primary amino compounds by forming a sandwiched complex in reversed-phase high performance liquid chromatography. (United States)

    Zhang, Chen; Huang, Wei X; Chen, Zhi; Rustum, Abu M


    Separation of chiral primary amino compounds was efficiently achieved under reversed-phase high performance liquid chromatography (RP-HPLC) conditions using a mixture of non-chiral crown ether (18-crown-6) and dimethyl-beta-cyclodextrin (DM-beta-CD) in the mobile phase. Under these conditions, the amino group of the chiral compound was protonated in a low pH mobile phase, and then interacted with 18-crown-6 and DM-beta-CD to form a sandwiched complex [18-crown-6+amine+CD]. Enantiomers of the compound in the sandwiched complex were separated with good enantioselectivity. Formation of the sandwiched complex among the chiral compound and additives in the mobile phase is a key step of the chiral separation. Four different chiral amino compounds namely, 1-aminoindan (AI), 1,2,3,4-tetrahydro-1-naphthylamine (THNA), tyrosine (Tyr), and phenylalanine (Phe), were selected to demonstrate the separation using the sandwiched complex mechanism in RP-HPLC.

  3. Evaluation of the protective effect of chemical additives in the oxidation of phenolic compounds catalysed by peroxidase. (United States)

    Torres, Juliana Arriel; Chagas, Pricila Maria Batista; Silva, Maria Cristina; Dos Santos, Custódio Donizete; Corrêa, Angelita Duarte


    The use of oxidoredutive enzymes in removing organic pollutants has been the subject of much research. The oxidation of phenolic compounds in the presence of chemical additives has been the focus of this study. In this investigation, the influence of the additives polyethylene glycol and Triton X-100 was evaluated in the phenol oxidation, caffeic acid, chlorogenic acid and total phenolic compounds present in coffee processing wastewater (CPW) at different pH values, performed by turnip peroxidase and peroxidase extracted from soybean seed hulls. The influence of these additives was observed only in the oxidation of phenol and caffeic acid. In the oxidation of other studied phenolic compounds, the percentage of oxidation remained unchanged in the presence of these chemical additives. In the oxidation of CPW in the presence of additives, no change in the oxidation of phenolic compounds was observed. Although several studies show the importance of evaluating the influence of additives on the behaviour of enzymes, this study found a positive response from the economic point of view for the treatment of real wastewater, since the addition of these substances showed no influence on the oxidation of phenolic compounds, which makes the process less costly.

  4. Isolation and Purification Chemical Compound from Melissa officinalis

    Directory of Open Access Journals (Sweden)

    Jamal A Nasser


    Full Text Available A chemical study was done on the leaves of Melissa officinalis. The separations of the chemical components were carried out by different chromatographic techniques and their structures were elucidated by spectroscopic method including nuclear magnetic resonance as well as gas chromatography-mass spectrometry. Three compounds were isolated and identified as friedoolean-7-one , stigmasterol and betulinic acid.

  5. Effect of chemical degradation on fluxes of reactive compounds

    Directory of Open Access Journals (Sweden)

    J. Rinne


    Full Text Available In the analyses of VOC fluxes measured above plant canopies, one usually assumes the flux above canopy to equal the emission at the surface. Thus one assumes the chemical degradation to be much slower than the turbulent transport. We used a stochastic Lagrangian transport model in which the chemical degradation was described as first order decay in order to study the effect of the chemical degradation on above canopy fluxes of chemically reactive species. With the model we explored the sensitivity of the ratio of the above canopy flux to the surface emission on several parameters such as chemical lifetime of the compound, friction velocity, stability, and canopy density. Our results show that friction velocity and chemical lifetime affected the loss during transport the most. The canopy density had a significant effect if the chemically reactive compound was emitted from the forest floor. We used the results of the simulations together with oxidant data measured during HUMPPA-COPEC-2010 campaign at a Scots pine site to estimate the effect of the chemistry on fluxes of three typical biogenic VOCs, isoprene, α-pinene, and β-caryophyllene. Of these, the chemical degradation had a~major effect on the fluxes of the most reactive species β-caryophyllene, while the fluxes of α-pinene were affected during nighttime. For these two compounds representing the mono- and sesquiterpenes groups, the effect of chemical degradation had also a significant diurnal cycle with the highest chemical loss at night. The different day and night time loss terms need to be accounted for, when measured fluxes of reactive compounds are used to reveal relations between primary emission and environmental parameters.

  6. Water-soluble primary amine compounds in rural continental precipitation (United States)

    Gorzelska, Krystyna; Galloway, James N.; Watterson, Karen; Keene, William C.

    Procedures for collecting, storing and analysing precipitation samples for organic nitrogen studies were developed. These procedures preserve chemical integrities of the species of interest, allow for up to 3 months storage and quantitative determination of water-soluble primary amine compounds, with the overall error at the 2 nM detection limit of less than 30%. This methodology was applied to study amino compounds in precipitation samples collected over a period of one year in central Virginia. Nitrogen concentrations of 13 amino acids and 3 aliphatic amines were summed to calculate the total amine nitrogen (TAN). The concentration of TAN ranged from below our detection level to 6658 nM, and possibly reflected a seasonal variation in the source strength of the atmospheric amines. Overall, the most commonly occurring amino compounds were methyl amine, ethyl amine, glutamic acid, glycine and serine. On average, the highest overall contribution to the TAN came from arginine, asparagine, glutamine, methyl amine, serine and alanine. However, large qualitative and quantitative variations observed among samples warrant caution in interpretation and application of the averaged values. TAN in Charlottesville precipitation contributed from less than 1 to ca 10% of the ammonium nitrogen level. However, our estimates show that amino compounds may contribute significantly to reduced nitrogen budget in precipitation in remote regions.

  7. Is performance in task-cuing experiments mediated by task set selection or associative compound retrieval? (United States)

    Forrest, Charlotte L D; Monsell, Stephen; McLaren, Ian P L


    Task-cuing experiments are usually intended to explore control of task set. But when small stimulus sets are used, they plausibly afford learning of the response associated with a combination of cue and stimulus, without reference to tasks. In 3 experiments we presented the typical trials of a task-cuing experiment: a cue (colored shape) followed, after a short or long interval, by a digit to which 1 of 2 responses was required. In a tasks condition, participants were (as usual) directed to interpret the cue as an instruction to perform either an odd/even or a high/low classification task. In a cue + stimulus → response (CSR) condition, to induce learning of mappings between cue-stimulus compound and response, participants were, in Experiment 1, given standard task instructions and additionally encouraged to learn the CSR mappings; in Experiment 2, informed of all the CSR mappings and asked to learn them, without standard task instructions; in Experiment 3, required to learn the mappings by trial and error. The effects of a task switch, response congruence, preparation, and transfer to a new set of stimuli differed substantially between the conditions in ways indicative of classification according to task rules in the tasks condition, and retrieval of responses specific to stimulus-cue combinations in the CSR conditions. Qualitative features of the latter could be captured by an associative learning network. Hence associatively based compound retrieval can serve as the basis for performance with a small stimulus set. But when organization by tasks is apparent, control via task set selection is the natural and efficient strategy.

  8. Progress of Research in Treatment of Hyperlipidemia by Monomer or Compound Recipe of Chinese Herbal Medicine

    Institute of Scientific and Technical Information of China (English)

    DOU Xiao-bing; WO Xing-de; FAN Chun-lei


    Hyperlipidemia (HLP) is the No.1 risk factor for patients with atherosclerosis (AS) and is directly related to the occurrence of coronary artery disease (CAD) and cerebrovascular disease. Therefore, prevention and treatment of AS is of great importance and of practical significance in controlling the incidence and mortality of CAD. With its peculiar syndrome-dependent therapy, traditional Chinese medicine (TCM) has accumulated abundant practical experiences in this field and good clinical effects have been achieved. Chinese herbal medicine, with its particularly unique advantages and high potentials yet to be tapped, displays its huge strength in HLP prevention and treatment. The progress of studies concerning prevention and treatment of HLP by Chinese herbal medicines, in the form of monomers or compound recipes, is reviewed in this paper.

  9. Methods of making organic compounds by metathesis

    Energy Technology Data Exchange (ETDEWEB)

    Abraham, Timothy W.; Kaido, Hiroki; Lee, Choon Woo; Pederson, Richard L.; Schrodi, Yann; Tupy, Michael John


    Described are methods of making organic compounds by metathesis chemistry. The methods of the invention are particularly useful for making industrially-important organic compounds beginning with starting compositions derived from renewable feedstocks, such as natural oils. The methods make use of a cross-metathesis step with an olefin compound to produce functionalized alkene intermediates having a pre-determined double bond position. Once isolated, the functionalized alkene intermediate can be self-metathesized or cross-metathesized (e.g., with a second functionalized alkene) to produce the desired organic compound or a precursor thereto. The method may be used to make bifunctional organic compounds, such as diacids, diesters, dicarboxylate salts, acid/esters, acid/amines, acid/alcohols, acid/aldehydes, acid/ketones, acid/halides, acid/nitriles, ester/amines, ester/alcohols, ester/aldehydes, ester/ketones, ester/halides, ester/nitriles, and the like.

  10. Identification of three classes of heteroaromatic compounds with activity against intracellular Trypanosoma cruzi by chemical library screening.

    Directory of Open Access Journals (Sweden)

    Esther Bettiol

    Full Text Available The development of new drugs against Chagas disease is a priority since the currently available medicines have toxic effects, partial efficacy and are targeted against the acute phase of disease. At present, there is no drug to treat the chronic stage. In this study, we have optimized a whole cell-based assay for high throughput screening of compounds that inhibit infection of mammalian cells by Trypanosoma cruzi trypomastigotes. A 2000-compound chemical library was screened using a recombinant T. cruzi (Tulahuen strain expressing beta-galactosidase. Three hits were selected for their high activity against T. cruzi and low toxicity to host cells in vitro: PCH1, NT1 and CX1 (IC(50: 54, 190 and 23 nM, respectively. Each of these three compounds presents a different mechanism of action on intracellular proliferation of T. cruzi amastigotes. CX1 shows strong trypanocidal activity, an essential characteristic for the development of drugs against the chronic stage of Chagas disease where parasites are found intracellular in a quiescent stage. NT1 has a trypanostatic effect, while PCH1 affects parasite division. The three compounds also show high activity against intracellular T. cruzi from the Y strain and against the related kinetoplastid species Leishmania major and L. amazonensis. Characterization of the anti-T. cruzi activity of molecules chemically related to the three library hits allowed the selection of two compounds with IC(50 values of 2 nM (PCH6 and CX2. These values are approximately 100 times lower than those of the medicines used in patients against T. cruzi. These results provide new candidate molecules for the development of treatments against Chagas disease and leishmaniasis.

  11. Polymers containing borane or carborane cage compounds and related applications (United States)

    Bowen, III, Daniel E; Eastwood, Eric A


    Polymers comprising residues of cage compound monomers having at least one polyalkoxy silyl substituent are provided. The cage compound monomers are selected from borane cage compound monomers comprising at least 7 cage atoms and/or carborane cage compound monomers comprising 7 to 11 cage compound monomers. Such polymers can further comprise one or more reactive matrices and/or co-monomers covalently bound with the cage compound monomer residues. Articles of manufacture comprising such polymers are also disclosed.

  12. Antifungal chemical compounds identified using a C. elegans pathogenicity assay.

    Directory of Open Access Journals (Sweden)

    Julia Breger


    Full Text Available There is an urgent need for the development of new antifungal agents. A facile in vivo model that evaluates libraries of chemical compounds could solve some of the main obstacles in current antifungal discovery. We show that Candida albicans, as well as other Candida species, are ingested by Caenorhabditis elegans and establish a persistent lethal infection in the C. elegans intestinal track. Importantly, key components of Candida pathogenesis in mammals, such as filament formation, are also involved in nematode killing. We devised a Candida-mediated C. elegans assay that allows high-throughput in vivo screening of chemical libraries for antifungal activities, while synchronously screening against toxic compounds. The assay is performed in liquid media using standard 96-well plate technology and allows the study of C. albicans in non-planktonic form. A screen of 1,266 compounds with known pharmaceutical activities identified 15 (approximately 1.2% that prolonged survival of C. albicans-infected nematodes and inhibited in vivo filamentation of C. albicans. Two compounds identified in the screen, caffeic acid phenethyl ester, a major active component of honeybee propolis, and the fluoroquinolone agent enoxacin exhibited antifungal activity in a murine model of candidiasis. The whole-animal C. elegans assay may help to study the molecular basis of C. albicans pathogenesis and identify antifungal compounds that most likely would not be identified by in vitro screens that target fungal growth. Compounds identified in the screen that affect the virulence of Candida in vivo can potentially be used as "probe compounds" and may have antifungal activity against other fungi.

  13. X-ray targeted bond or compound destruction

    Energy Technology Data Exchange (ETDEWEB)

    Pravica, Sr., Michael G.


    This document provides methods, systems, and devices for inducing a decomposition reaction by directing x-rays towards a location including a particular compound. The x-rays can have an irradiation energy that corresponds to a bond distance of a bond in the particular compound in order to break that bond and induce a decomposition of that particular compound. In some cases, the particular compound is a hazardous substance or part of a hazardous substance. In some cases, the particular compound is delivered to a desired location in an organism and x-rays induce a decomposition reaction that creates a therapeutic substance (e.g., a toxin that kills cancer cells) in the location of the organism. In some cases, the particular compound decomposes to produce a reactant in a reactor apparatus (e.g., fuel cell or semiconductor fabricator).

  14. [Mechanism Study of the Smectite-OR-SH Compound for Reducing Cadmium Uptake by Plants in Contaminated Soils]. (United States)

    Zeng, Yan-jun; Zhou, Zhi-jun; Zhao, Qiu-xiang


    Adsorption and desorption experiments, pot experiments and characterization test were performed to investigate the immobilization effect and mechanism of the smectite-OR-SH compound for reducing cadmium uptake by plants in contaminated soils. The results showed that the saturated adsorption capacity for the adsorption of Cd2+ on smectite raised distinctly after functionalized. The adsorption of Cd2+ on smectite-OR-SH compound was very stable and it was difficult for Cd2+ to be desorbed from it. Crop yields promoted differently in original soil, Cd 3 mg x kg(-1) soil and Cd 10 mg x kg(-1) soil after adding the smectite-OR-SH compound. And the cadmium content of the cabbage reduced 61.00%, 62.10% and 83.73% respectively compare with the control. Characterization test analysis showed that Cd was adsorbed by the compound successfully and ligand interaction occurred between Cd and the thiol group. Floc amount on the compound surface increased correspondingly. In addition to electrostatic adsorption, ion exchange and hydroxyl ligand adsorption, the reaction mechanism of smectite-OR-SH compound with Cd was mainly sulfhydryl ligand adsorption.

  15. Production of Monomeric Aromatic Compounds from Oil Palm Empty Fruit Bunch Fiber Lignin by Chemical and Enzymatic Methods. (United States)

    Tang, Pei-Ling; Hassan, Osman; Maskat, Mohamad Yusof; Badri, Khairiah


    In this study, oil palm empty fruit bunch (OPEFBF) was pretreated with alkali, and lignin was extracted for further degradation into lower molecular weight phenolic compounds using enzymes and chemical means. Efficiency of monomeric aromatic compounds production from OPEFBF lignin via chemical (nitrobenzene versus oxygen) and enzymatic [cutinase versus manganese peroxidase (MnP)] approaches was investigated. The effects of sodium hydroxide concentration (2, 5, and 10% wt.) and reaction time (30, 90, and 180 minutes) on the yield of aromatic compounds were studied. The results obtained indicated that nitrobenzene oxidation produced the highest yield (333.17 ± 49.44 ppm hydroxybenzoic acid, 5.67 ± 0.25 ppm p-hydroxybenzaldehyde, 25.57 ± 1.64 ppm vanillic acid, 168.68 ± 23.23 ppm vanillin, 75.44 ± 6.71 ppm syringic acid, 815.26 ± 41.77 ppm syringaldehyde, 15.21 ± 2.19 ppm p-coumaric acid, and 44.75 ± 3.40 ppm ferulic acid), among the tested methods. High sodium hydroxide concentration (10% wt.) was needed to promote efficient nitrobenzene oxidation. However, less severe oxidation condition was preferred to preserve the hydroxycinnamic acids (p-coumaric acid and ferulic acid). Cutinase-catalyzed hydrolysis was found to be more efficient than MnP-catalyzed oxidation in the production of aromatic compounds. By hydrolyzed 8% wt. of lignin with 0.625 mL cutinase g(-1) lignin at pH 8 and 55°C for 24 hours, about 642.83 ± 14.45 ppm hydroxybenzoic acid, 70.19 ± 3.31 ppm syringaldehyde, 22.80 ± 1.04 ppm vanillin, 27.06 ± 1.20 ppm p-coumaric acid, and 50.19 ± 2.23 ppm ferulic acid were produced.

  16. GPU accelerated chemical similarity calculation for compound library comparison. (United States)

    Ma, Chao; Wang, Lirong; Xie, Xiang-Qun


    Chemical similarity calculation plays an important role in compound library design, virtual screening, and "lead" optimization. In this manuscript, we present a novel GPU-accelerated algorithm for all-vs-all Tanimoto matrix calculation and nearest neighbor search. By taking advantage of multicore GPU architecture and CUDA parallel programming technology, the algorithm is up to 39 times superior to the existing commercial software that runs on CPUs. Because of the utilization of intrinsic GPU instructions, this approach is nearly 10 times faster than existing GPU-accelerated sparse vector algorithm, when Unity fingerprints are used for Tanimoto calculation. The GPU program that implements this new method takes about 20 min to complete the calculation of Tanimoto coefficients between 32 M PubChem compounds and 10K Active Probes compounds, i.e., 324G Tanimoto coefficients, on a 128-CUDA-core GPU.

  17. Management of a Compound Odontoma in the Primary Dentition. (United States)

    Altay, Mehmet Ali; Ozgur, Beste; Cehreli, Zafer C


    Odontomas are the most common benign odontogenic tumors of the oral cavity; however, their occurrence in the primary dentition is an extremely rare condition. When associated with primary teeth, odontomas may lead to disturbances in tooth eruption, which often requires a multidisciplinary treatment approach. The purpose of this paper is to review the literature on odontomas of the primary dentition and discuss the management of a compound odontoma in a pediatric patient.

  18. Malaria Parasite Metabolic Pathways (MPMP) Upgraded with Targeted Chemical Compounds

    KAUST Repository

    Ginsburg, Hagai


    Malaria Parasite Metabolic Pathways (MPMP) is the website for the functional genomics of intraerythrocytic Plasmodium falciparum. All the published information about targeted chemical compounds has now been added. Users can find the drug target and publication details linked to a drug database for further information about the medicinal properties of each compound.

  19. Research of the chemical compound of the Haloxylon persicum

    Directory of Open Access Journals (Sweden)

    G. Maksytbek


    Full Text Available Studying of a chemical compound of an elevated part of a plant of a sort a Haloxylon (H.persicum East Kazakhstan prepared in the Altay range. Are quantitatively defined amino- and organic acids, carbohydrates, flovonoids, coumarins, alkaloids. The mineral structure of the cindery rest is defined. The scheme of allocation and separation of individual bonds with use of classical methods of a chromatography is developed. Identification of individual substances is spent by chemical and physical and chemical methods of the analysis.

  20. Corrosion inhibition of carbon steel pipelines by some novel Schiff base compounds during acidizing treatment of oil wells studied by electrochemical and quantum chemical methods (United States)

    Abd El-Lateef, Hany M.; Abu-Dief, Ahmed M.; Mohamed, Mounir A. A.


    Three novel Schiff bases compounds were prepared and their structures were characterized by X-ray, 13C-NMR, 1H-NMR, mass, UV-Vis, FT-IR, spectral data and elemental analyses. The corrosion inhibition of the investigated inhibitors towards carbon steel in 15% HCl was investigated by using electrochemical measurements (EIS, LPR corrosion rate and Tafel plots), SEM, EDX and quantum chemical methods. The results showed that, the inhibitors are efficient mixed type corrosion inhibitors, and their inhibition performance increased with the rise of inhibitor concentration and temperature. The adsorption of the inhibitors on steel surface was found to obey Langmuir's adsorption isotherm and chemisorption. Quantum chemical calculations provide good support to empirical results.

  1. Antifoaming effect of chemical compounds in manure biogas reactors

    DEFF Research Database (Denmark)

    Kougias, Panagiotis; Tsapekos, Panagiotis; Boe, Kanokwan;


    ), siloxanes (polydimethylsiloxane) and ester (tributylphosphate) were found to be the most efficient compounds to suppress foam. The efficiency of antifoamers was dependant on their physicochemical properties and greatly correlated to their chemical characteristics for dissolving foam. The antifoamers were...

  2. Selection of quantum chemical descriptors by chemometric methods in the study of antioxidant activity of flavonoid compounds (United States)

    Weber, K. C.; Honório, K. M.; da Silva, S. L.; Mercadante, R.; da Silva, A. B. F.

    In the present study, the aim was to select electronic properties responsible for free radical scavenging ability of a set of 25 flavonoid compounds employing chemometric methods. Electronic parameters were calculated using the AM1 semiempirical method, and chemometric methods (principal component analysis, hierarchical cluster analysis, and k-nearest neighbor) were used with the aim to build models able to find relationships between electronic features and the antioxidant activity presented by the compounds studied. According to these models, four electronic variables can be considered important to discriminate more and less antioxidant flavonoid compounds: polarizability (α), charge at carbon 3 (QC3), total charge at substituent 5 (QS5), and total charge at substituent 3' (QS3'). The features found as being responsible for the antioxidant activity of the flavonoid compounds studied are consistent with previous results found in the literature. The results obtained can also bring improvements in the search for better antioxidant flavonoid compounds.

  3. Chemical effect on the K shell fluorescence yield of Fe, Mn, Co, Cr and Cu compounds

    Indian Academy of Sciences (India)

    U Turgut


    Chemical effects on the K shell fluorescence yields of Fe, Mn, Co, Cr and Cu compounds were investigated. Samples were excited using 59.5 keV energy photons from a 241Am radioisotope source. K X-rays emitted by samples were counted by a Si(Li) detector with a resolution 160 eV at 5.9 keV. Chemical effects on the K shell fluorescence yields (K) for Fe, Mn, Co, Cr and Cu compounds were observed. The values are compared with theoretical, semiempirical fit and experimental ones for the pure elements.

  4. Methodologies for chemical utilization of C02 to valuable compounds through molecular activation by efficient catalysts

    Institute of Scientific and Technical Information of China (English)

    Liangnian HE; Ya DU; Chengxia MIAO; Jinquan WANG; Xiaoyong DOU; Ying WU


    The reactions of CO2 with oxirane to produce cyclic carbonate, and with aziridine to afford oxazolidine have been of interest as a useful method for its fixation by a chemical process. Highly efficient processes employing recyclable CO2-phlilic homogeneous catalyst were devised for environmentally benign synthesis of cyclic carbonates and oxazolidinones under supercritical CO2 without any organic solvent. These processes represent pathways for greener chemical fixations of CO2 to afford industrial useful materials such as organic carbonates and oxazolidinones with great potential applications.

  5. Monitoring the Evolution of Major Chemical Compound in Dairy Products During Shelf-Life by FTIR


    Adriana Păucean; Dan Vodnar; Carmen Socaciu; Simona Man


    Fourier-transform infrared (FTIR) spectroscopy is considered to be a comprehensive and sensitive method to characterize the chemical composition and for detection of molecular changes in different samples. In this study, FTIRspectroscopy  was employed as an rapid and low-cost technique in order to characterize the FTIR spectra and identify appropriate spectral regions for dairy product fermented by a lactic culture consisting by species of Lactococcus lactis and Leuconostoc mesenteroides. A s...

  6. Fate modelling of chemical compounds with incomplete data sets

    DEFF Research Database (Denmark)

    Birkved, Morten; Heijungs, Reinout


    Impact assessment of chemical compounds in Life Cycle Impact Assessment (LCIA) and Environmental Risk Assessment (ERA) requires a vast amount of data on the properties of the chemical compounds being assessed. These data are used in multi-media fate and exposure models, to calculate risk levels...... in an approximate way. The idea is that not all data needed in a multi-media fate and exposure model are completely independent and equally important, but that there are physical-chemical and biological relationships between sets of chemical properties. A statistical model is constructed to underpin this assumption...

  7. Chemical and pharmacological characterization of hypolipidemic compound from Cajanus Cajan

    Directory of Open Access Journals (Sweden)

    Md. Anwar Habib


    Full Text Available The study was carried out to identify the compound responsible for hypolipidemic and hypoglycemic effects of Cajanus cajan (redgram. The methanol extract of redgram seeds were fractionated into petroleum ether, chloroform, and methanol. The methanol fraction significantly decreased fasting blood glucose, and lipid profiles (p<0.001 on streptozotocin-induced mice compared to control. The methanol fraction was then subjected to chromatographic analysis and a compound (CCA1 has been isolated. The structure of the compound is considered to be substituted cyclopentene with glucose by analysis its 1H and 13C-NMR data. Biological studies of the isolated compound possessed prominent hypolipidemic activity. Although a number of hypoglycemic compounds are reported, yet not any hypolipidemic compound from redgram. The compound CCA1 seems to be the first report on hypolipidemic activity from methanol extract of redgram.

  8. Annotated compound data for modulators of detergent-solubilised or lipid-reconstituted respiratory type II NADH dehydrogenase activity obtained by compound library screening


    Dunn, Elyse A.; Cook, Gregory M.; Adam Heikal


    The energy-generating membrane protein NADH dehydrogenase (NDH-2), a proposed antibacterial drug target (see “Inhibitors of type II NADH:menaquinone oxidoreductase represent a class of antitubercular drugs” Weinstein et al. 2005 [1]), was screened for modulators of activity in either detergent-solublised or lipid reconstituted (proteolipsome) form. Here we present an annotated list of compounds identified in a small-scale screen against NDH-2. The dataset contains information regarding the li...

  9. Production of Monomeric Aromatic Compounds from Oil Palm Empty Fruit Bunch Fiber Lignin by Chemical and Enzymatic Methods

    Directory of Open Access Journals (Sweden)

    Pei-Ling Tang


    Full Text Available In this study, oil palm empty fruit bunch (OPEFBF was pretreated with alkali, and lignin was extracted for further degradation into lower molecular weight phenolic compounds using enzymes and chemical means. Efficiency of monomeric aromatic compounds production from OPEFBF lignin via chemical (nitrobenzene versus oxygen and enzymatic [cutinase versus manganese peroxidase (MnP] approaches was investigated. The effects of sodium hydroxide concentration (2, 5, and 10% wt. and reaction time (30, 90, and 180 minutes on the yield of aromatic compounds were studied. The results obtained indicated that nitrobenzene oxidation produced the highest yield (333.17±49.44 ppm hydroxybenzoic acid, 5.67±0.25 ppm p-hydroxybenzaldehyde, 25.57±1.64 ppm vanillic acid, 168.68±23.23 ppm vanillin, 75.44±6.71 ppm syringic acid, 815.26±41.77 ppm syringaldehyde, 15.21±2.19 ppm p-coumaric acid, and 44.75±3.40 ppm ferulic acid, among the tested methods. High sodium hydroxide concentration (10% wt. was needed to promote efficient nitrobenzene oxidation. However, less severe oxidation condition was preferred to preserve the hydroxycinnamic acids (p-coumaric acid and ferulic acid. Cutinase-catalyzed hydrolysis was found to be more efficient than MnP-catalyzed oxidation in the production of aromatic compounds. By hydrolyzed 8% wt. of lignin with 0.625 mL cutinase g−1 lignin at pH 8 and 55°C for 24 hours, about 642.83±14.45 ppm hydroxybenzoic acid, 70.19±3.31 ppm syringaldehyde, 22.80±1.04 ppm vanillin, 27.06±1.20 ppm p-coumaric acid, and 50.19±2.23 ppm ferulic acid were produced.

  10. Annotated compound data for modulators of detergent-solubilised or lipid-reconstituted respiratory type II NADH dehydrogenase activity obtained by compound library screening. (United States)

    Dunn, Elyse A; Cook, Gregory M; Heikal, Adam


    The energy-generating membrane protein NADH dehydrogenase (NDH-2), a proposed antibacterial drug target (see "Inhibitors of type II NADH:menaquinone oxidoreductase represent a class of antitubercular drugs" Weinstein et al. 2005 [1]), was screened for modulators of activity in either detergent-solublised or lipid reconstituted (proteolipsome) form. Here we present an annotated list of compounds identified in a small-scale screen against NDH-2. The dataset contains information regarding the libraries screened, the identities of hit compounds and the physicochemical properties governing solubility and permeability. The implications of these data for future antibiotic discovery are discussed in our associated report, "Comparison of lipid and detergent enzyme environments for identifying inhibitors of membrane-bound energy-transducing proteins" [2].

  11. Annotated compound data for modulators of detergent-solubilised or lipid-reconstituted respiratory type II NADH dehydrogenase activity obtained by compound library screening

    Directory of Open Access Journals (Sweden)

    Elyse A. Dunn


    Full Text Available The energy-generating membrane protein NADH dehydrogenase (NDH-2, a proposed antibacterial drug target (see “Inhibitors of type II NADH:menaquinone oxidoreductase represent a class of antitubercular drugs” Weinstein et al. 2005 [1], was screened for modulators of activity in either detergent-solublised or lipid reconstituted (proteolipsome form. Here we present an annotated list of compounds identified in a small-scale screen against NDH-2. The dataset contains information regarding the libraries screened, the identities of hit compounds and the physicochemical properties governing solubility and permeability. The implications of these data for future antibiotic discovery are discussed in our associated report, “Comparison of lipid and detergent enzyme environments for identifying inhibitors of membrane-bound energy-transducing proteins” [2].


    Landsteiner, K.; Di Somma, A. A.


    Sensitization of guinea pigs to picric acid was obtained by application of oil solutions to the skin, preferably on inflamed sites or by treatment with a compound of picric acid with n-butyl-p-aminobenzoate. The lesions obtained in sensitive animals on superficial administration bore resemblance to human eczema. It seems probable that picric acid sensitization is an instance where a substance does not sensitize directly but after conversion into a more reactive compound, a principle which should be of wider application to instances where the original substance does not readily form conjugates. PMID:19871030

  13. Chemical metabolism of medicinal compounds from natural botanicals. (United States)

    Lu, Q; Jiang, J-G


    Traditional Chinese medicine (TCM) and its natural products are complex mixtures containing hundreds of chemically different constituents but only a few components are responsible for the pharmacological effects and bioactivities. In order to clarify the functional mechanism of active compounds, the studies on metabolism are of great significance and necessity. Previously, research mainly focused on the aspect of pharmacokinetics, however in recent years, chemical metabolism of active compounds has drawn increasing attention. Researches on the chemical metabolism of single phytochemicals help to understand the transformation process in vivo and mechanism of action, also contribute to pharmacodynamics and toxicology studies and new drug development. In the present paper, the chemical metabolism of nine categories of phytochemicals was reviewed. This review focused on pharmacological action, metabolic characteristics, metabolic pathways, metabolites and assay method of alkaloids, flavonoids, saponins, terpenoids, stilbenes, phenols, quinones, lignans and esters. The parent drugs, perhaps the metabolites, or they together play a role in pharmacological effects. And different routes of administration may lead to different results of transformation pathways and metabolites. Moreover, high-tech assay methods, particularly the combined use of modern instrument analytical techniques, are beneficial to the research of drug metabolism.

  14. MBROLE 2.0-functional enrichment of chemical compounds. (United States)

    López-Ibáñez, Javier; Pazos, Florencio; Chagoyen, Mónica


    Metabolites Biological Role (MBROLE) is a server that performs functional enrichment analysis of a list of chemical compounds derived from a metabolomics experiment, which allows this list to be interpreted in biological terms. Since its release in 2011, MBROLE has been used by different groups worldwide to analyse metabolomics experiments from a variety of organisms. Here we present the latest version of the system, MBROLE2, accessible at MBROLE2 has been supplemented with 10 databases not available in the previous version, which allow analysis over a larger, richer set of vocabularies including metabolite-protein and drug-protein interactions. This new version performs automatic conversion of compound identifiers from different databases, thus simplifying usage. In addition, the user interface has been redesigned to generate an interactive, more intuitive representation of the results.

  15. Heteroepitaxial growth of 3-5 semiconductor compounds by metal-organic chemical vapor deposition for device applications (United States)

    Collis, Ward J.; Abul-Fadl, Ali


    The purpose of this research is to design, install and operate a metal-organic chemical vapor deposition system which is to be used for the epitaxial growth of 3-5 semiconductor binary compounds, and ternary and quaternary alloys. The long-term goal is to utilize this vapor phase deposition in conjunction with existing current controlled liquid phase epitaxy facilities to perform hybrid growth sequences for fabricating integrated optoelectronic devices.

  16. Hydrodesulfurization catalysis by Chevrel phase compounds (United States)

    McCarty, Kevin F.; Schrader, Glenn L.


    A process is disclosed for the hydrodesulfurization of sulfur-containing hydrocarbon fuel with reduced ternary molybdenum sulfides, known as Chevrel phase compounds. Chevrel phase compounds of the general composition M.sub.x Mo.sub.6 S.sub.8, with M being Ho, Pb, Sn, Ag, In, Cu, Fe, Ni, or Co, were found to have hydrodesulfurization activities comparable to model unpromoted and cobalt-promoted MoS.sub.2 catalysts. The most active catalysts were the "large" cation compounds (Ho, Pb, Sn), and the least active catalysts were the "small" cation compounds (Cu, Fe, Ni, Co.).

  17. Preparation of Optically Active Compounds by Combination of Chemical and Enzymatic Methods

    Institute of Scientific and Technical Information of China (English)

    FANG; JimMin


    Many natural products contain γ-lactone moieties. For example, β-methyl-γ-butyl-γ-lactones (quercus lactones) are gradients of aged whiskey, and β-methyl-γ-(3-methyl-2-butenyl)-γ-lactone (eldanolide) is a pheromone of the African sugarcane borer. We synthesized such γ-lactones by hydrolyses of the homoallylic alcohols obtained by addition of aldehydes to the allylic anions generated from ketene dithioacetals or 2-propenyl-1,3-dithiane.……

  18. Preparation of Optically Active Compounds by Combination of Chemical and Enzymatic Methods

    Institute of Scientific and Technical Information of China (English)


    @@ Many natural products contain γ-lactone moieties. For example, β-methyl-γ-butyl-γ-lactones (quercus lactones) are gradients of aged whiskey, and β-methyl-γ-(3-methyl-2-butenyl)-γ-lactone (eldanolide) is a pheromone of the African sugarcane borer. We synthesized such γ-lactones by hydrolyses of the homoallylic alcohols obtained by addition of aldehydes to the allylic anions generated from ketene dithioacetals or 2-propenyl-1,3-dithiane.

  19. In vitro genotoxicity and cytotoxicity of five new chemical compounds of plant origin by means of the human lymphocyte micronucleus assay. (United States)

    Scarpato, R; Pistelli, L; Bertoli, A; Nieri, E; Migliore, L


    The micronucleus test in human peripheral lymphocytes is widely used in toxicology for the assessment of the genotoxic profile of chemical compounds of environmental concern. The aim of this study was to evaluate the genotoxic, cytotoxic and antimitotic activity of five new compounds isolated from Prunus africana Hook or from Bupleurum fruticosum L. The experiments were conducted only in vitro. Results showed that none of the plant extracts, tested over a wide range of concentrations, increased the frequency of micronuclei. Only compounds 2 and 5 were found to be toxic for phytohaemagglutinin-stimulated lymphocytes at the maximum dose used. reserved.

  20. Studies on chemical modification of papain by 5-chlorosulfonyl-2-oxobenzimidazole as biotin model compound


    石橋, 文秀; 森藤, 昌樹; 根来, 千晴; 園田, 章; 片山, あずさ; 武部, 靖


     5-chlorosulfonyl-2-oxobenzimidazole(1) was synthesized.  On adding 1 to the suspension of papain in acetonitrile containing formamide, 1 was introduced into the papain in a yield of 7%, suggesting that 1 modified papain chemically to give 2-oxobenzimidazolesulfonyl papain(OBI- papain).  Also, it was found in-terestingly that papain activity of OBI-papain was maintained and that SH group in the active center in the large cleft of papain was free.  Accordingly, It expects that OBI-papain might...

  1. Quantum chemical studies of photochromic properties of benzoxazine compound

    Energy Technology Data Exchange (ETDEWEB)

    Toliautas, Stepas, E-mail: [Department of Theoretical Physics, Vilnius University, Sauletekio 9-III, LT-10222 Vilnius (Lithuania); Sulskus, Juozas, E-mail: [Department of Theoretical Physics, Vilnius University, Sauletekio 9-III, LT-10222 Vilnius (Lithuania); Valkunas, Leonas, E-mail: [Department of Theoretical Physics, Vilnius University, Sauletekio 9-III, LT-10222 Vilnius (Lithuania); Institute of Physics, Center for Physical Sciences and Technology, Savanoriu 231, LT-02300 Vilnius (Lithuania); Vengris, Mikas, E-mail: [Department of Quantum Electronics, Vilnius University, Sauletekio 9-III, LT-10222 Vilnius (Lithuania)


    Highlights: Black-Right-Pointing-Pointer Photochromic indolo-benzoxazine compound is studied. Black-Right-Pointing-Pointer Advanced LC-TDDFT and GMC-QDPT methods are used for excited state calculations. Black-Right-Pointing-Pointer Oxazine ring opens upon UV light excitation. Black-Right-Pointing-Pointer Fragments of the compound assume structures similar to the ions of separate molecules. Black-Right-Pointing-Pointer Multiple pathways of the photo-induced reaction are expected. -- Abstract: Molecular electronic structure of ground and excited states of a photochromic indolo[2,1-b][1,3]benzoxazine compound incorporating closed-ring system, which opens upon UV light excitation, was studied using various quantum chemical methods. Three local minima of the ground electronic state potential energy surface and related transition states were identified along the path of rotation of 4-nitrophenol group. Additionally, three local minima of the excited electronic states were located. The evaluated transition energy barriers between local ground-state minima nearest to the initial structure of the investigated molecule are less than 2 k{sub B}T, making open structures likely to revert to the initial structure by thermalization. Results obtained using ab initio GMC-QDPT method were explored and compared to the widely used TD-DFT and semi-empiric ZINDO methods.

  2. Emission and Chemical Transformation of Biogenic Volatile Organic Compounds (echo) (United States)

    Koppmann, R.; Hoffmann, T.; Kesselmeier, J.; Schatzmann, M.

    Forests are complex sources of biogenic volatile organic compounds (VOC) in the planetary boundary layer. The impact of biogenic VOC on tropospheric photochem- istry, air quality, and the formation of secondary products affects our climate on a regional and global scale but is far from being understood. A considerable lack of knowledge exists concerning a forest stand as a net source of reactive trace com- pounds, which are transported directly into the planetary boundary layer (PBL). In particular, little is known about the amounts of VOC which are processed within the canopy. The goal of ECHO, which is presented in this poster, is to investigate these questions and to improve our understanding of biosphere-atmosphere interactions and their effects on the PBL. The investigation of emissions, chemical processing and vertical transport of biogenic VOC will be carried out in and above a mixed forest stand in Jülich, Germany. A large set of trace gases, free radicals and meteorologi- cal parameters will be measured at different heights in and above the canopy, covering concentrations of VOC, CO, O3, organic nitrates und NOx as well as organic aerosols. For the first time concentration profiles of OH, HO2, RO2 und NO3 radicals will be measured as well together with the actinic UV radiation field and photolysis frequen- cies of all relevant radical precursors (O3, NO2, peroxides, oxygenated VOC). The different tasks of the field experiments will be supported by simulation experiments investigating the primary emission and the uptake of VOC by the plants in stirred tank reactors, soil parameters and soil emissions in lysimeter experiments, and the chem- ical processing of the trace gases as observed in and above the forest stand in the atmosphere simulation chamber SAPHIR. The planning and interpretation of the field experiments is supported by simulations of the field site in a wind tunnel.



    Ana Paula dos Santos Zepka


    Eucalyptus stands are among the most commonly used species for reforestation in the “Vale do Paraíba”. The objective of this study was to detect for the first time isoprene emission by commercial plantations of eucalyptus and relate it to the local tropospheric ozone, thus evaluating the environmental impact of these forests. The samples were collected from denuders of Air Toxics analyzed by gas chromatography through thermal desorption. Ozone was monitored by UV Photometric O3 Analyzer Model...

  4. Estimation of Secondary Compounds Concentrations Contributed by Biogenic VOC With Chemical Transport Model in the Central Area of Japan (United States)

    Yamamoto, K.; Kanemaru, A.; Okumura, M.; Tohno, S.


    Biogenic VOC (BVOC) has comparably large contribution to generation of secondary air pollutants, such as photochemical oxidant or urban aerosol. In this study a BVOC emission inventory in the Kansai area, which is located in the central part of Japan, based on the field observation was developed. Some validations of the inventory were conducted by estimating the concentration distribution of oxidants with this developed and an existing BVOC emission inventory in Kansai area by meteorological model MM5 and atmospheric chemical transport model CMAQ. In the development of BVOC emission, the vegetation map by the Biodiversity Center of Japan which had been arranged as basic information on natural environmental preservation in a regional standard mesh (the third mesh) in 1999 was used. In this study isoprene and the mono-terpene were taken up as BVOC. Quercus crispula and Quercus serrata were selected as the source of isoprene, and Cryptomeria japonica, Chamaecyparis obtuse, Quercus phillyraeoides, Pinus densiflora, and Pinus thunbergii were selected as sources of mono-terpene. The parameter of the basic emission rate included in the model was decided by arranging the result of the observation in Kansai Research Center of Forestry and Forest Products Research Institute in each season. This emission flux from each species were calculated by G93 model by Guenther et al. and meteorological fields for the model, such as temperatures and sunlight intensities, were renewed hour by hour, therefore, this emission inventory has a high time resolution according to the season and time. In calculating meteorological fields, meteorological model MM5 Ver.3.7 was conducted in Japanese standard mesh in the selected five days of April, July, and October in 2004, and January 2005 respectively, and taking out the result of wind velocities and temperatures for substituting to the G93 model. Then atmospheric chemical transport model CMAQ Ver.4.6 with the emission inventories and

  5. Quantitative method of determining beryllium or a compound thereof in a sample

    Energy Technology Data Exchange (ETDEWEB)

    McCleskey, T. Mark (Los Alamos, NM); Ehler, Deborah S. (Los Alamos, NM); John, Kevin D. (Santa Fe, NM); Burrell, Anthony K. (Los Alamos, NM); Collis, Gavin E. (Los Alamos, NM); Minogue, Edel M. (Los Alamos, NM); Warner, Benjamin P. (Los Alamos, NM)


    A method of determining beryllium or a beryllium compound thereof in a sample, includes providing a sample suspected of comprising beryllium or a compound thereof, extracting beryllium or a compound thereof from the sample by dissolving in a solution, adding a fluorescent indicator to the solution to thereby bind any beryllium or a compound thereof to the fluorescent indicator, and determining the presence or amount of any beryllium or a compound thereof in the sample by measuring fluorescence.

  6. Quantitative method of determining beryllium or a compound thereof in a sample

    Energy Technology Data Exchange (ETDEWEB)

    McCleskey, T. Mark; Ehler, Deborah S.; John, Kevin D.; Burrell, Anthony K.; Collis, Gavin E.; Minogue, Edel M.; Warner, Benjamin P.


    A method of determining beryllium or a beryllium compound thereof in a sample, includes providing a sample suspected of comprising beryllium or a compound thereof, extracting beryllium or a compound thereof from the sample by dissolving in a solution, adding a fluorescent indicator to the solution to thereby bind any beryllium or a compound thereof to the fluorescent indicator, and determining the presence or amount of any beryllium or a compound thereof in the sample by measuring fluorescence.

  7. Microscopic physical and chemical properties of graphite intercalation compounds

    Energy Technology Data Exchange (ETDEWEB)

    Eklund, P.C.


    Optical spectroscopy (Raman, FTIR and Reflection ) was used to study a variety of acceptor- and donor-type compounds synthesized to determine the microscopic models consistent with the spectrocsopic results. General finding is that the electrical conduction properties of these compounds can be understood on the basis that the intercalation of atomic and/or molecular species between the host graphite layers either raises or lowers the Fermi level (E{sub F)} in a graphitic band structure. This movement of E{sub F} is accomplished via a charge transfer of electrons from the intercalate layers to the graphitic layers (donor compounds), or vice versa (acceptor compounds). Furthermore, the band structure must be modified to take into account the layers of charge that occur as a result of the charge transfer. This charge layering introduces additional bands of states near E{sub F}, which are discussed. Charge-transfer also induces a perturbation of the graphitic normal mode frequencies which can be understood as the result of a contraction (acceptor compounds) or expansion (donor compounds) of the intralayer C-C bonds. Ab-initio calculations support this view and are in reasonable agreement with experimental data.


    Directory of Open Access Journals (Sweden)

    D. A. Konovalov


    Full Text Available Polyacetylenes (polyynes are compounds which contain two or more triple bonds in its structure. About 2 000 different polyacetylenes and biogenetically related substances were identified in 24 families of higher plants. However, most of these compounds were found in seven families of flowering plants: Apiaceae (Umbelliferae, Araliaceae, Asteraceae (Compositae, Campanulaceae, Olacaceae, Pittosporaceae and Santalaceae. Polyacetylenes are relatively unstable, chemically and biologically active compounds, and present in fungi, microorganisms, marine invertebrates and other organisms except for plants. Acetylenes form distinct specialized group of chemically active natural compounds, which are biosynthesized in plants of unsaturated fatty acids. In addition to widespread aliphatic polyacetylenes thiophenes dithiacyclohexadienes (thiarubrines, thioethers, sulphoxides, sulphones, alkamides, chlorohydrins, lactones, spiroacetal enol ethers, furans, pyrans, tetrahydropyrans, isocoumarins, aromatic acetylenes were also found in plant species. Polyacetylenes are localized in different plant organs, and can be found both individually and as a compound with carbohydrates, terpene, phenolic and other compounds. Many polyacetylenes are found in the composition of the essential oils of plants and it confirms their strongly marked ecological functions. From biological point of view these compounds are often synthesized by plants as toxic or bitter antifeedants, allelopathic compounds, phytoalexins or broadly antibiotic components. Polyynes are strong photosensitizers. They exhibit anti-inflammatory, anti-coagulant, anti-bacterial, antituberculosis, anti-fungal, anti-viral, neuroprotective and neurotoxic activity. Immunostimulatory influence associated with certain allergenicity of some of these substances was established. Therefore, without a doubt polyacetylenes are of interest for the modern pharmacy and medicine.

  9. Compound odontoma associated with an unerupted mandibular primary canine: A case report

    Directory of Open Access Journals (Sweden)

    Seraj B


    Full Text Available Odontomas are benign tumors of odontogenic origin characterized by their slow growth. They are considered to be a common type of odontogenic tumor, but rarely occur in the primary dentition.The etiology of odontomas is unknown, although local trauma, infection and genetic factors have been suggested. Odontomas often cause disturbances in the eruption of teeth such as, impaction or delayed eruption, and retention of primary teeth and abnormalities in the position of teeth such as tipping or displacement of adjacent teeth. In this paper, a case of unerupted right mandibular primary cuspid in a 5 years old girl due to the presence of a compound odontoma is presented.

  10. A New Cytotoxic Compound from Penicillium auratiogriseum, Symbiotic or Epiphytic Fungus of Sponge Mycale plumose

    Institute of Scientific and Technical Information of China (English)


    A new compound, (S)-2, 4-dihydroxy-1-butyl (4-hydroxy) benzoate (1), and a known compound, fructigenines A (2), were isolated from fungus Penicillium auratiogriseum derived from sponge Mycale plumose, by bioassay-guided fractionation. Their structures were established by spectroscopic and chemical methods. Both compounds showed cytotoxic activity against tsFT210 cells.

  11. Chemical composition and bioactive compounds of garlic (Allium sativum L.) as affected by pre- and post-harvest conditions: A review. (United States)

    Martins, Natália; Petropoulos, Spyridon; Ferreira, Isabel C F R


    Garlic (Allium sativum L.) is considered one of the twenty most important vegetables, with various uses throughout the world, either as a raw vegetable for culinary purposes, or as an ingredient of traditional and modern medicine. Furthermore, it has also been proposed as one of the richest sources of total phenolic compounds, among the usually consumed vegetables, and has been highly ranked regarding its contribution of phenolic compounds to human diet. This review aims to examine all the aspects related with garlic chemical composition and quality, focusing on its bioactive properties. A particular emphasis is given on the organosulfur compounds content, since they highly contribute to the effective bioactive properties of garlic, including its derived products. The important effects of pre-harvest (genotype and various cultivation practices) and post-harvest conditions (storage conditions and processing treatments) on chemical composition and, consequently, bioactive potency of garlic are also discussed.

  12. Antifoaming effect of chemical compounds in manure biogas reactors. (United States)

    Kougias, P G; Tsapekos, P; Boe, K; Angelidaki, I


    A precise and efficient antifoaming control strategy in bioprocesses is a challenging task as foaming is a very complex phenomenon. Nevertheless, foam control is necessary, as foam is a major operational problem in biogas reactors. In the present study, the effect of 14 chemical compounds on foam reduction was evaluated at concentration of 0.05%, 0.1% and 0.5% v/v(sample), in raw and digested manure. Moreover, two antifoam injection methods were compared for foam reduction efficiency. Natural oils (rapeseed and sunflower oil), fatty acids (oleic, octanoic and derivative of natural fatty acids), siloxanes (polydimethylsiloxane) and ester (tributylphosphate) were found to be the most efficient compounds to suppress foam. The efficiency of antifoamers was dependant on their physicochemical properties and greatly correlated to their chemical characteristics for dissolving foam. The antifoamers were more efficient in reducing foam when added directly into the liquid phase rather than added in the headspace of the reactor.

  13. Environmental Fate of Organophosphorus Compounds Related to Chemical Weapons

    Energy Technology Data Exchange (ETDEWEB)

    Davisson, M L; Love, A H; Vance, A; Reynolds, J G


    chloride and hydroxyl (strong nucleophile) dominated experimental solutions. Because of its overwhelming abundance in solution relative to hydroxyl ion, bicarbonate likely effectively competes in nucleophilic attack on phosphorus. The addition of natural dissolved organic matter at 100 mg/L in pH 7 bicarbonate buffered solution slowed VX hydrolysis rates {approx}2 times relative to controls, suggesting hydrophobic interaction. Adsorption experiments derived isotherms from batch aqueous experiments on montmorillonite clay, iron-oxyhydroxide goethite, and on amorphous silica. VX had moderate affinity for montmorillonite and amorphous silica, and very low affinity toward goethite. The addition of dissolved organic matter into solution enhanced VX adsorption to goethite, consistent with its high affinity for hydrophobic organic matter (log K{sub oc} = 2.52). Diisopropylaminoethylthiol (DESH), a hydrolysis product of VX showed equivalent adsorption to montmorillonite, and poor affinity to goethite and silica. However, hydrolysis products O-Ethylmethylphosphonic acid (EMPA) and methylphosphonic acid (MPA) strongly adsorbed on goethite, but not on montmorillonite or silica, suggesting a ligand-exchange mechanism. VX degraded rapidly when completely dried onto goethite followed by rehydration, consistent with an irreversible chemical adsorption mechanism.

  14. Multipurpose Compound (United States)


    Specially formulated derivatives of an unusual basic compound known as Alcide may be the answer to effective treatment and prevention of the disease bovine mastitis, a bacterial inflammation of a cow's mammary gland that results in loss of milk production and in extreme cases, death. Manufactured by Alcide Corporation the Alcide compound has killed all tested bacteria, virus and fungi, shortly after contact, with minimal toxic effects on humans or animals. Alcide Corporation credits the existence of the mastitis treatment/prevention products to assistance provided the company by NERAC, Inc.

  15. Variability in Human Bitter Taste Sensitivity to Chemically Diverse Compounds Can Be Accounted for by Differential TAS2R Activation. (United States)

    Roura, Eugeni; Aldayyani, Asya; Thavaraj, Pridhuvi; Prakash, Sangeeta; Greenway, Delma; Thomas, Walter G; Meyerhof, Wolfgang; Roudnitzky, Natacha; Foster, Simon R


    The human population displays high variation in taste perception. Differences in individual taste sensitivity may also impact on nutrient intake and overall appetite. A well-characterized example is the variable perception of bitter compounds such as 6-n-propylthiouracil (PROP) and phenylthiocarbamide (PTC), which can be accounted for at the molecular level by polymorphic variants in the specific type 2 taste receptor (TAS2R38). This phenotypic variation has been associated with influencing dietary preference and other behaviors, although the generalization of PROP/PTC taster status as a predictor of sensitivity to other tastes is controversial. Here, we proposed that the taste sensitivities of different bitter compounds would be correlated only when they activate the same bitter taste receptor. Thirty-four volunteers were exposed to 8 bitter compounds that were selected based on their potential to activate overlapping and distinct repertoires of TAS2Rs. Taste intensity ratings were evaluated using the general Labeled Magnitude Scale. Our data demonstrate a strong interaction between the intensity for bitter substances when they activate common TAS2Rs. Consequently, PROP/PTC sensitivity was not a reliable predictor of general bitter sensitivity. In addition, our findings provide a novel framework to predict taste sensitivity based on their specific T2R activation profile.

  16. Characterization of sulfur compounds in whisky by full evaporation dynamic headspace and selectable one-dimensional/two-dimensional retention time locked gas chromatography-mass spectrometry with simultaneous element-specific detection. (United States)

    Ochiai, Nobuo; Sasamoto, Kikuo; MacNamara, Kevin


    A method is described for characterization of sulfur compounds in unaged and aged whisky. The method is based on full evaporation dynamic headspace (FEDHS) of 100 μL of whisky samples followed by selectable one-dimensional ((1)D) or two-dimensional ((2)D) retention-time-locked (RTL) gas chromatography (GC)-mass spectrometry (MS) with simultaneous element-specific detection using a sulfur chemiluminescence detector (SCD) and a nitrogen chemiluminescence detector (NCD). Sequential heart-cuts of the 16 sulfur fractions were used to identify each individual sulfur compound in the unaged whisky. Twenty sulfur compounds were positively identified by a MS library search, linear retention indices (LRI), and formula identification using MS calibration software. Additionally eight formulas were also identified for unknown sulfur compounds. Simultaneous heart-cuts of the 16 sulfur fractions were used to produce the (2)D RTL GC-SCD chromatograms for principal component analysis. PCA of the (2)D RTL GC-SCD data clearly demonstrated the difference between unaged and aged whisky, as well as two different whisky samples. Fourteen sulfur compounds could be characterized as key sulfur compounds responsible for the changes in the aging step and/or the difference between two kinds of whisky samples. The determined values of the key sulfur compounds were in the range of 0.3-210 ng mL(-1) (RSD: 0.37-12%, n=3).

  17. Mineral Associated Organic Matter: Plant Litter Compounds or Microbial Material? (United States)

    Rumpel, C.


    Mineral interaction may affect the stabilisation of plant litter directly or indirectly after microbial decomposition and transformation. The importance of both organic matter sources may vary within the soil profile. This talk will synthesize recent work on the composition of mineral associated material in top- as well as subsoil horizons. We used density fractionation to isolate the mineral-associated fraction and characterised their composition by elemental analyses, NMR spectroscopy, analytical pyrolysis as well as nanoSIMS. Our results showed enrichment of mineral associated organic matter in subsoil horizons. However, material derived from new plant litter may be stabilised at similar rates in top- and subsoil horizons. N-containing compounds are enriched in the mineral associated fraction of subsoil horizons, indicating enrichment of microbial derived material with depth. Nano scale analyses showed that indeed plant-derived material may be associated with metal oxides in topsoil horizons, whereas the mineral associated organic matter in subsoil horizons may consist of microbial cells. Our results indicate that the nature of OM stabilised by mineral interactions is depth specific. Therefore, we suggest, that plant derived lignocellulosic material may be preserved by mineral interactions in topsoil given its incomplete degradation, thereby leading to the formation of functional groups and favouring adsorption to soil minerals. This is consistent with the higher state of lignin-degradation observed in topsoil horizons as compared to subsoil. At depth, where microorganisms are most likely energy limited, degradation of fresh plant litter may be complete, thereby diminishing the formation of lignocellulosic compounds capable of sorption onto metal oxides. As a result stabilised OM may consist primarily of microbial cells. Thus our study is consistent with the microbial efficiency-matrix stabilisation (MEMS) hypothesis, which says that microbial use efficiency

  18. Synthesis of Graphene Oxide by Oxidation of Graphite with Ferrate(VI) Compounds: Myth or Reality? (United States)

    Sofer, Zdeněk; Luxa, Jan; Jankovský, Ondřej; Sedmidubský, David; Bystroň, Tomáš; Pumera, Martin


    It is well established that graphene oxide can be prepared by the oxidation of graphite using permanganate or chlorate in an acidic environment. Recently, however, the synthesis of graphene oxide using potassium ferrate(VI) ions has been reported. Herein, we critically replicate and evaluate this new ferrate(VI) oxidation method. In addition, we test the use of potassium ferrate(VI) for the synthesis of graphene oxide under various experimental routes. The synthesized materials are analyzed by a number of analytical methods in order to confirm or disprove the possibility of synthesizing graphene oxide by the ferrate(VI) oxidation route. Our results confirm the unsuitability of using ferrate(VI) for the oxidation of graphite on graphene oxide because of its high instability in an acidic environment and low oxidation power in neutral and alkaline environments.

  19. Simultaneous detection of polar and nonpolar compounds by ambient mass spectrometry with a dual electrospray and atmospheric pressure chemical ionization source. (United States)

    Cheng, Sy-Chyi; Jhang, Siou-Sian; Huang, Min-Zong; Shiea, Jentaie


    A dual ionization source combining electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI) was developed to simultaneously ionize both polar and nonpolar compounds. The source was constructed by inserting a fused silica capillary into a stainless steel column enclosed in a glass tube. A high dc voltage was applied to a methanol solution flowing in the fused silica capillary to generate an ESI plume at the capillary tip. A high ac voltage was applied to a ring electrode attached to the glass tube to generate plasma from the nitrogen gas flowing between the glass tube and the stainless steel column. The concentric arrangement of the ESI plume and the APCI plasma in the source ensured that analytes entering the ionization region interacted with both ESI and APCI primary ion species generated in the source. Because the high voltages required for ESI and APCI were independently applied and controlled, the dual ion source could be operated in ESI-only, APCI-only, or ESI+APCI modes. Analytes were introduced into the ESI and/or APCI plumes by irradiating sample surfaces with a continuous-wavelength laser or a pulsed laser beam. Analyte ions could also be produced by directing the dual ESI+APCI source toward sample surfaces for desorption and ionization. The ionization mechanisms involved in the dual ion source include Penning ionization, ion molecule reactions, and fused-droplet electrospray ionization. Standards of polycyclic aromatic hydrocarbons, angiotensin I, lidocaine, ferrocene, diesel, and rosemary oils were used for testing. Protonated analyte ions were detected in ESI-only mode, radical cations were detected in APCI-only mode, and both types of ions were detected in ESI+APCI mode.

  20. Nitrogen Fixation by Cyclopentadienyltitanium compounds

    NARCIS (Netherlands)

    van der Weij, Frederik Willem


    This thesis describes investigations of the mechanism of reduction of dinitrogen by systems consisting of n5-cyclopentadie-nyltitanium complexes and a reducing agent. Analysis of the reduced nitrogen- and titanium-containing products after hydrolysis of the reaction mixtures has been used to derive

  1. Treatment of odorous sulphur compounds by chemical scrubbing with hydrogen peroxide--stabilisation of the scrubbing solution. (United States)

    Charron, Isabelle; Couvert, Annabelle; Laplanche, Alain; Renner, Christophe; Patria, Lucie; Requieme, Benoît


    To slow down the hydrogen peroxide decomposition in basic aqueous conditions, the addition of stabilizers and co-stabilizers in the scrubbing solution was investigated. Results found with sodium silicate (Na2SiO3) were quite promising but several problems still remained. Based on these observations, this study focused on the research of a better stabilizer. Several ways were investigated: the use of silicate solutions employed in pulp industries, the addition of co-stabilizers to sodium silicate, or the use of an another stabilizer (the poly-alpha-hydroxyacrylic acid). Experiments revealed that the poly-alpha-hydroxyacrylic acid is the best stabilizing compound.

  2. Lipid encapsulated phenolic compounds by fluidization (United States)

    Phenolic compounds exhibit antioxidant and antimicrobial activities with applications as functional food and feed additives. Ferulic acid, a phenolic compound present in grain crops and lignocellulose biomass, was encapsulated with saturated triglycerides using a laboratory fluidizer. Stability of t...

  3. Eukaryotic inhibitors or activators elicit responses to chemosensory compounds by ruminal isotrichid and entodiniomorphid protozoa. (United States)

    Diaz, H L; Barr, K N; Godden, K R; Plank, J E; Zapata, I; Schappacher, A N; Wick, M P; Firkins, J L


    Our objectives were to evaluate potential signaling pathways regulating rumen protozoal chemotaxis using eukaryotic inhibitors potentially coordinated with phagocytosis as assessed by fluorescent bead uptake kinetics. Wortmannin (inhibitor of phosphoinositide 3-kinase), insulin, genistein (purported inhibitor of a receptor tyrosine kinase), U73122 (inhibitor of phospholipase C), and sodium nitroprusside (Snp, nitric oxide generator, activating protein kinase G) were preincubated with mixed ruminal protozoa for 3h before assessing uptake of fluorescent beads and chemosensory behavior to glucose, peptides, and their combination; peptides were also combined with guanosine triphosphate (GTP; a chemorepellent). Entodiniomorphids were chemoattracted to both glucose and peptides, but chemoattraction to glucose was increased by Snp and wortmannin without effect on chemoattraction to peptides. Rate of fluorescent bead uptake by an Entodinium caudatum culture decreased when beads were added simultaneously with feeding and incubated with wortmannin (statistical interaction). Wortmannin also decreased the proportion of mixed entodiniomorphids consuming beads. Isotrichid protozoa exhibited greater chemotaxis to glucose but, compared with entodiniomorphids, were chemorepelled to peptides. Wortmannin increased chemotaxis by entodiniomorphids but decreased chemotaxis to glucose by isotrichids. Motility assays documented that Snp and wortmannin decreased net swimming speed (distance among 2 points per second) but not total swimming speed (including turns) by entodiniomorphids. Wortmannin decreased both net and total swimming behavior in isotrichids. Results mechanistically explain the isotrichid migratory ecology to rapidly take up newly ingested sugars and subsequent sedimentation back to the ventral reticulorumen. In contrast, entodiniomorphids apparently integrate cellular motility with feeding behavior to consume small particulates and thereby stay associated and pass with the

  4. Minocycline and doxycycline, but not other tetracycline-derived compounds, protect liver cells from chemical hypoxia and ischemia/reperfusion injury by inhibition of the mitochondrial calcium uniporter

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, Justin; Holmuhamedov, Ekhson; Zhang, Xun; Lovelace, Gregory L.; Smith, Charles D. [Department of Drug Discovery and Biomedical Sciences, Medical University of South Carolina, Charleston, SC (United States); Lemasters, John J., E-mail: [Department of Drug Discovery and Biomedical Sciences, Medical University of South Carolina, Charleston, SC (United States); Department of Biochemistry and Molecular Biology, Medical University of South Carolina, Charleston, SC (United States)


    Minocycline, a tetracycline-derived compound, mitigates damage caused by ischemia/reperfusion (I/R) injury. Here, 19 tetracycline-derived compounds were screened in comparison to minocycline for their ability to protect hepatocytes against damage from chemical hypoxia and I/R injury. Cultured rat hepatocytes were incubated with 50 μM of each tetracycline-derived compound 20 min prior to exposure to 500 μM iodoacetic acid plus 1 mM KCN (chemical hypoxia). In other experiments, hepatocytes were incubated in anoxic Krebs–Ringer–HEPES buffer at pH 6.2 for 4 h prior to reoxygenation at pH 7.4 (simulated I/R). Tetracycline-derived compounds were added 20 min prior to reperfusion. Ca{sup 2+} uptake was measured in isolated rat liver mitochondria incubated with Fluo-5N. Cell killing after 120 min of chemical hypoxia measured by propidium iodide (PI) fluorometry was 87%, which decreased to 28% and 42% with minocycline and doxycycline, respectively. After I/R, cell killing at 120 min decreased from 79% with vehicle to 43% and 49% with minocycline and doxycycline. No other tested compound decreased killing. Minocycline and doxycycline also inhibited mitochondrial Ca{sup 2+} uptake and suppressed the Ca{sup 2+}-induced mitochondrial permeability transition (MPT), the penultimate cause of cell death in reperfusion injury. Ru360, a specific inhibitor of the mitochondrial calcium uniporter (MCU), also decreased cell killing after hypoxia and I/R and blocked mitochondrial Ca{sup 2+} uptake and the MPT. Other proposed mechanisms, including mitochondrial depolarization and matrix metalloprotease inhibition, could not account for cytoprotection. Taken together, these results indicate that minocycline and doxycycline are cytoprotective by way of inhibition of MCU. - Highlights: • Minocycline and doxycycline are the only cytoprotective tetracyclines of those tested • Cytoprotective tetracyclines inhibit the MPT and mitochondrial calcium and iron uptake. • Cytoprotective

  5. Phenolic Molding Compounds (United States)

    Koizumi, Koji; Charles, Ted; de Keyser, Hendrik

    Phenolic Molding Compounds continue to exhibit well balanced properties such as heat resistance, chemical resistance, dimensional stability, and creep resistance. They are widely applied in electrical, appliance, small engine, commutator, and automotive applications. As the focus of the automotive industry is weight reduction for greater fuel efficiency, phenolic molding compounds become appealing alternatives to metals. Current market volumes and trends, formulation components and its impact on properties, and a review of common manufacturing methods are presented. Molding processes as well as unique advanced techniques such as high temperature molding, live sprue, and injection/compression technique provide additional benefits in improving the performance characterisitics of phenolic molding compounds. Of special interest are descriptions of some of the latest innovations in automotive components, such as the phenolic intake manifold and valve block for dual clutch transmissions. The chapter also characterizes the most recent developments in new materials, including long glass phenolic molding compounds and carbon fiber reinforced phenolic molding compounds exhibiting a 10-20-fold increase in Charpy impact strength when compared to short fiber filled materials. The role of fatigue testing and fatigue fracture behavior presents some insight into long-term reliability and durability of glass-filled phenolic molding compounds. A section on new technology outlines the important factors to consider in modeling phenolic parts by finite element analysis and flow simulation.

  6. Visualizing lone pairs in compounds containing heavier congeners of the carbon and nitrogen group elements

    Indian Academy of Sciences (India)

    Ram Seshadri


    In this mini-review, I discuss some recent work on the stereochemistry and bonding of lone pairs of electrons in divalent compounds of the heavier carbon group elements (SnII, PbII) and in trivalent compounds of the heavier nitrogen group elements (BiIII). Recently developed methods that permit the real-space visualization of bonding patterns on the basis of density functional calculations of electronic structure, reveal details of the nature of selectron lone pairs in compounds of the heavier main group elements - their stereochemistry and their inertness (or lack thereof). An examination of tetragonal 4/ SnO, -PbO and BiOF, and cubic $\\bar{3}$ PbS provides a segue into perovskite phases of technological significance, including ferroelectric PbTiO3 and antiferroelectric/piezoelectric PbZrO3, in both of which the lone pairs on Pb atoms play a pivotal rôle.

  7. Automated Microwave Double Resonance Spectroscopy: a Tool to Identify and Characterize Chemical Compounds (United States)

    Martin-Drumel, Marie-Aline; McCarthy, Michael C.; Patterson, David; McGuire, Brett A.; Crabtree, Kyle N.


    Owing to its unparalleled structural specificity, rotational spectroscopy is a powerful technique to unambiguously identify and characterize volatile, polar molecules. We present here a new experimental approach, automated microwave double resonance (AMDOR) spectroscopy, to rapidly determine the rotational constants of these compounds without any a priori knowledge of elemental composition or molecular structure. This task is achieved by rapidly acquiring the classical (frequency vs. intensity) broadband spectrum of a molecule using chirped-pulse Fourier transform microwave (FTMW) spectroscopy, and subsequently analyzing it in near-real time using complementary cavity FTMW detection and double resonance. AMDOR measurements provide a unique ``barcode'' for each compound from which rotational constants can be extracted. To illustrate the power of this approach, AMDOR spectra of three aroma compounds --- trans-cinnamaldehyde, α- and β-ionone --- have been recorded and analyzed. The prospects to extend this approach to mixture characterization and purity assessment are described.

  8. atmospheric volatile organic compounds

    Directory of Open Access Journals (Sweden)

    A. R. Koss


    organic compounds (VOCs that cannot be ionized with H3O+ ions (e.g., in a PTR-MS or H3O+ CIMS instrument. Here we describe the adaptation of a high-resolution time-of-flight H3O+ CIMS instrument to use NO+ primary ion chemistry. We evaluate the NO+ technique with respect to compound specificity, sensitivity, and VOC species measured compared to H3O+. The evaluation is established by a series of experiments including laboratory investigation using a gas-chromatography (GC interface, in situ measurement of urban air using a GC interface, and direct in situ measurement of urban air. The main findings are that (1 NO+ is useful for isomerically resolved measurements of carbonyl species; (2 NO+ can achieve sensitive detection of small (C4–C8 branched alkanes but is not unambiguous for most; and (3 compound-specific measurement of some alkanes, especially isopentane, methylpentane, and high-mass (C12–C15 n-alkanes, is possible with NO+. We also demonstrate fast in situ chemically specific measurements of C12 to C15 alkanes in ambient air.

  9. DAR Assisted Layer-by-Layer Assembly of Aromatic Compounds

    Institute of Scientific and Technical Information of China (English)

    姜思光; 陈晓东; 张莉; 刘鸣华


    A facile DAR (diphenylamine-4-diazonium-formaldehyde resin)assisted layer-by-layer (LbL) assembly of uitrathin organic film of aromatic compounds has been investigated. The muitilayer of pyrene or anthracene was fabricated through simple dipping of the glass slide into the mixed solution of DAR with the target compounds. In this method, DAR acted as an assistant compound to help the assembling of the aromatic compounds. Such a convenient deposition method not only reserves the advantages of the traditional LbL technique but also simplifies the technique and extends the effectiveness of LbL technique to small molecules without any charge.

  10. Potent antifouling compounds produced by marine Streptomyces

    KAUST Repository

    Xu, Ying


    Biofouling causes huge economic loss and a recent global ban on organotin compounds as antifouling agents has increased the need for safe and effective antifouling compounds. Five structurally similar compounds were isolated from the crude extract of a marine Streptomyces strain obtained from deep-sea sediments. Antifouling activities of these five compounds and four other structurally-related compounds isolated from a North Sea Streptomyces strain against major fouling organisms were compared to probe structure-activity relationships of compounds. The functional moiety responsible for antifouling activity lies in the 2-furanone ring and that the lipophilicity of compounds substantially affects their antifouling activities. Based on these findings, a compound with a straight alkyl side-chain was synthesized and proved itself as a very effective non-toxic, anti-larval settlement agent against three major fouling organisms. The strong antifouling activity, relatively low toxicity, and simple structures of these compounds make them promising candidates for new antifouling additives. © 2009 Elsevier Ltd. All rights reserved.

  11. Polybenzimidazole compounds (United States)

    Klaehn, John R.; Peterson, Eric S.; Wertsching, Alan K.; Orme, Christopher J.; Luther, Thomas A.; Jones, Michael G.


    A PBI compound that includes imidazole nitrogens, at least a portion of which are substituted with an organic-inorganic hybrid moiety. At least 85% of the imidazole nitrogens may be substituted. The organic-inorganic hybrid moiety may be an organosilane moiety, for example, (R)Me.sub.2SiCH.sub.2--, where R is selected from among methyl, phenyl, vinyl, and allyl. The PBI compound may exhibit similar thermal properties in comparison to the unsubstituted PBI. The PBI compound may exhibit a solubility in an organic solvent greater than the solubility of the unsubstituted PBI. The PBI compound may be included in separatory media. A substituted PBI synthesis method may include providing a parent PBI in a less than 5 wt % solvent solution. Substituting may occur at about room temperature and/or at about atmospheric pressure. Substituting may use at least five equivalents in relation to the imidazole nitrogens to be substituted or, preferably, about fifteen equivalents.

  12. [Physical, chemical and bioactive compounds of tree tomato (Cyphomandra betacea)]. (United States)

    Torres, Alexia


    Tree tomato (Cyphomandra betacea) is appreciated for its excellent nutritional qualities, being considered a good source of antioxidants compounds, calcium, phosphorus, potassium and iron, sugars, organic acids, pectins and flavonoids. In this study, were evaluated physical parameters (weight, size, compression strength and humidity) and chemical (degrees Brix, titratable acidity, pH, protein, dietary fiber, ash, minerals and their bioaccesibility, pectin, antioxidants compounds) of the fruit from the Aragua State, Venezuela, as a contribution to stimulate and diversify the consumption of the tree tomato. The characterization showed that the fruits were at the ripening stage for consumption (degrees Brix 10.51, pH 3.5, acidity 0.02 g/100ml and 4.32 Kgf/cm2 compression strength) gave a yield of 74% pulp. The analytical results of the ripped pulp showed a content of 30 Kcal/100 g, dietary fiber (4.10 g/100 g), and minerals such as phosphorous, calcium, magnesium, potassium and iron (331.32, 21.25, 21.18, 17.03 and 7.44 mg/100 g, respectively). Bioaccesibility values of 6.71 and 1.86% were reported for calcium and iron. The extracted pectin (1.00 g/100 g) was classified as high methoxyl with high degree of esterification. The antioxidant capacity of the ripped pulp (EC50 of 165.00 g/g DPPH and reducing power of 0.07 mmol Fe +2/100 g), could be attributed to the presence of ascorbic acid (23.32 mg/100 g), lycopene (1.22 mg/100 g), and phenolic compounds (1.39 mg GAE/g), anthocyanins (0.29 mg cyanidin/g) and tannins (0.40 mg catechin/100 g).The results obtained encourage the nutritional benefits and suggest applications as a functional ingredient in food product development.

  13. Radiation induced chemical changes of phenolic compounds in strawberries

    Energy Technology Data Exchange (ETDEWEB)

    Breitfellner, F.; Solar, S. E-mail:; Sontag, G


    In unirradiated strawberries four phenolic acids (gallic acid, p-coumaric acid, caffeic acid and 4-hydroxybenzoic acid), the flavonoids (+)-catechin, (-)-epicatechin and glycosides from kaempferol and quercetin were determined by reversed phase chromatography with diode array detection. Characteristic linear dose/concentration relationships were found for 4-hydroxybenzoic acid and two unidentified compounds. One of them may be usable as marker to prove an irradiation treatment.

  14. Grape Seed Oil Compounds: Biological and Chemical Actions for Health (United States)

    Garavaglia, Juliano; Markoski, Melissa M.; Oliveira, Aline; Marcadenti, Aline


    Grape seed oil is rich in phenolic compounds, fatty acids, and vitamins, with economic importance to pharmaceutical, cosmetic, and food industry. Its use as an edible oil has also been suggested, especially due to its pleasant sensory characteristics. Grape seed oil has beneficial properties for health that are mainly detected by in vitro studies, such as anti-inflammatory, cardioprotective, antimicrobial, and anticancer properties, and may interact with cellular and molecular pathways. These effects have been related to grape seed oil constituents, mainly tocopherol, linolenic acid, resveratrol, quercetin, procyanidins, carotenoids, and phytosterols. The aim of this article was to briefly review the composition and nutritional aspects of grape seed oil, the interactions of its compounds with molecular and cellular pathways, and its possible beneficial effects on health. PMID:27559299

  15. Nanofilled and/or toughened POM composites produced by water-mediated melt compounding: Structure and mechanical properties

    Directory of Open Access Journals (Sweden)


    Full Text Available Binary and ternary composites composed of polyoxymethylene (POM, polyurethane (PU and synthetic boehmite alumina (AlO(OH were produced by water-mediated melt compounding technique. PU latex and/or aqueous alumina suspension were injected into the molten POM in a twin-screw extruder to prepare toughened and/or reinforced polymer composites. The dispersion of the alumina and PU was studied by transmission- and scanning electron microcopy techniques (TEM and SEM, respectively, and discussed. The crystallization of the POM-based systems was inspected by polarized optical microscopy (PLM. The mechanical and thermomechanical properties of the composites were determined in dynamic-mechanical thermal analysis (DMTA, short-time creep tests (performed at various temperatures, uniaxial static tensile and notched Charpy impact tests. Incorporation of alumina increased the stiffness and resistance to creep and reduced the tensile strength, elongation at break and impact toughness. The change in the above parameters was opposite for the POM/PU binary blends. Additional incorporation of alumina in the POM/PU blend enhanced the resistance to creep, elongation at break and maintained the impact toughness compared to the POM/PU blend.

  16. Preparation and antioxidant capacity of element selenium nanoparticles sol-gel compounds. (United States)

    Bai, Yan; Qin, Biyin; Zhou, Yanhui; Wang, Yudong; Wang, Zi; Zheng, Wenjie


    This paper reported the preparation and antioxidant capacities of element selenium nanoparticles (nanoSe(0))-ascorbic acid (Vc) sol and nanSe(0)/Vc/selenocystine (SeCys) sol-gel compounds. NanoSe(0)-Vc sol was prepared by reduction of selenious dioxide (SeO2) with Vc. In the nanoSe(0)-Vc sol, highly concentrated Vc was also used as a modifier to modulate the diameter of Se(0) nanoparticles in the liquid phase. Then excellent nanoSe(0) sol-gel compounds were obtained by adding SeCys into the nanoSe(0)-Vc sol. The structure of the nanoSe(0)/Vc/SeCys sol-gel compounds was defined, which was constructed via C-Se, Se-H and O=C-Se valences and by interaction between SeCys and Vc via peptide bonds, esterification and dehydration. The antioxidant capacities of the nanoSe(0)-Vc sol and the nanoSe(0)Vc/SeCys sol-gel compounds were estimated by oxygen radical absorption capacity (ORAC) assay. The nanoSe(0)/Vc/SeCys sol-gel compounds possessed a strong antioxidant capacity due to forming the perfect three-dimensional (3D) frameworks structure. The results suggested that the nanoSe(0)-Vc sol and the nanoSe(0)Vc/SeCys sol-gel compounds might be potential medicine, especially antioxidant.

  17. Solving practical problems in environmental sampling for chemical agents and their degradation compounds

    Energy Technology Data Exchange (ETDEWEB)

    Williams, K.E.; Sheely, M.V. [Army Center for Health Promotion and Preventive Medicine, Aberdeen Proving Ground, MD (United States)


    The analyses of environmental samples for chemical agent degradation products were conducted using analytical test methods designed for evaluation of solid waste samples. All methods are found in the 3rd Edition of EPA`s compendium of analytical methods (SW-846) dated July 1992. These EPA methods are recommended for compliance testing required by the Resource Conservation and Recovery Act (RCRA) and are routinely used for the analysis of environmental samples. In the past several years, these same methods were used to support the survey of areas suspected of having chemical agent or chemical agent degradation compound contamination. An overview is presented of the U.S. Army Center for Health Promotion and Preventive Medicine`s (previously the U.S. Army Environmental Hygiene Agency) involvement with the analysis of samples for chemical agents and their degradation compounds collected from sites such as Tooele Army Depot, Rocky Mt. Arsenal, Newport Army Depot, Johnston Island, and Spring Valley, (a residential site near American University in Washington D.C.) Discussed are practical problems encountered during a quick response of a non-surety laboratory to analyze environmental samples for agents and their degradation compounds.

  18. Phenolic Melatonin-Related Compounds: Their Role as Chemical Protectors against Oxidative Stress

    Directory of Open Access Journals (Sweden)

    Annia Galano


    Full Text Available There is currently no doubt about the serious threat that oxidative stress (OS poses to human health. Therefore, a crucial strategy to maintain a good health status is to identify molecules capable of offering protection against OS through chemical routes. Based on the known efficiency of the phenolic and melatonin (MLT families of compounds as antioxidants, it is logical to assume that phenolic MLT-related compounds should be (at least equally efficient. Unfortunately, they have been less investigated than phenols, MLT and its non-phenolic metabolites in this context. The evidence reviewed here strongly suggests that MLT phenolic derivatives can act as both primary and secondary antioxidants, exerting their protection through diverse chemical routes. They all seem to be better free radical scavengers than MLT and Trolox, while some of them also surpass ascorbic acid and resveratrol. However, there are still many aspects that deserve further investigations for this kind of compounds.

  19. Chemical characterization and evaluation of biological activity of Cynara cardunculus extractable compounds


    Ramos, Patrícia Alexandra Bogango


    The Mediterranean species Cynara cardunculus L. is recognized in the traditional medicine, for their hepatoprotective and choleretic effects. Biomass of C. cardunculus L. var. altilis (DC), or cultivated cardoon, may be explored not only for the production of energy and pulp fibers, but also for the extraction of bioactive compounds. The chemical characterization of extractable components, namely terpenic and phenolic compounds, may valorize the cultivated cardoon plantation, due to their ant...

  20. Rejection of trace organic compounds by high-pressure membranes. (United States)

    Kim, T U; Amy, G; Drewes, J E


    High-pressure membranes, encompassing reverse osmosis (RO), nanofiltration (NF), and low-pressure RO, may provide an effective treatment barrier for trace organic compounds including disinfection by-products (DBPs), pesticides, solvents, endocrine disrupting compounds (EDCs) and pharmaceutically active compounds (PhACs). The objective is to develop a mechanistic understanding of the rejection of trace organic compounds by high-pressure membranes, based on an integrated framework of compound properties, membrane properties, and operational conditions. Eight trace organic compounds, four DBPs and four chlorinated (halogenated) solvents, are being emphasized during an initial study, based on considerations of compound properties, occurrence, and health effects (regulations). Four polyamide FilmTec membranes; three reverse osmosis/RO (BW-400, LE-440, XLE-440) and one nanofiltration/NF (NF-90); are being characterized according to pure water permeability (PWP), molecular weight cutoff (MWCO), hydrophobicity (contact angle), and surface charge (zeta potential). It is noteworthy that rejections of compounds of intermediate hydrophobicity by the candidate membranes were observed to be less than salt rejections reported for these membranes, suggesting that transport of these solutes through these membranes is facilitated by solute-membrane interactions. We are continuing with diffusion cell measurements to describe solute-membrane interactions by estimation of diffusion coefficients through membranes pores, either hindered or facilitated.

  1. Identification of compounds in heavy fuel oil that are chronically toxic to rainbow trout embryos by effects-driven chemical fractionation. (United States)

    Adams, Julie; Bornstein, Jason M; Munno, Keenan; Hollebone, Bruce; King, Thomas; Brown, R Stephen; Hodson, Peter V


    The present study isolated and identified compounds in heavy fuel oil 7102 (HFO 7102) that are bioavailable and chronically toxic to rainbow trout embryos (Oncorhynchus mykiss). An effects-driven chemical fractionation combined the chemical separation of oil with toxicity testing and chemical analyses of each fraction to identify the major classes of compounds associated with embryo toxicity. Toxicity was assessed with 2 exposure methods, a high-energy chemical dispersion of oil in water, which included oil droplets in test solutions, and water accommodated fractions which were produced by oiled gravel desorption columns, and which did not contain visible oil droplets. Fractions of HFO with high concentrations of naphthalenes, alkanes, asphaltenes, and resins were nontoxic to embryos over the range of concentrations tested. In contrast, fractions enriched with 3- to 4-ringed alkyl polycyclic aromatic hydrocarbons (PAHs) were embryotoxic, consistent with published studies of crude oils and individual alkyl PAHs. The rank order of fraction toxicity did not vary between the exposure methods and was consistent with their PAH content; fractions with higher-molecular weight alkyl PAHs were the most toxic. Exposure of juvenile trout to most fractions of HFO induced higher activities of cytochrome P450 enzymes, with a rank order of potency that varied with exposure method and differed somewhat from that of embryotoxicity. Induction reflected the bioavailability of PAHs but did not accurately predict embryotoxicity.

  2. Detection of Chlorophenolic Compounds in Bleaching Effluents of Chemical Pulps

    Institute of Scientific and Technical Information of China (English)

    Chhaya Sharma; S.Mohanty; S.Kumar; N.J.Rao; li qian


    Laboratory bleaching effluents from the chlorination and caustic extraction stages of mixed wood kraft pulp processing have been analysed both qualitatively and quantitatively for various chlorophenolics by using GC.A number of chlorinated derivaties of phenols,catechols,guaiacols and syringaldehydes have been detected and their concentrations are estimated.The results are compared with that of different agriculture residue / hardwood pulps,which were reported in literature.The concentrations of various compounds detected have also been compared with their reported 96LC50 values.


    Keil, H; Wasserman, D; Dawson, C R


    1. Additional evidence is presented in support of the view which postulates a close chemical and biologic relation between the active ingredients in poison ivy and Japan lac. 2. Biologic evidence, based on the use of the patch test in man, is presented in support of the view that the active ingredient in poison ivy is a catechol derivative with a long, unsaturated side-chain in the 3-position. 3. Of the catechol compounds and derivatives studied, group reactions in patients sensitive to poison ivy leaves or extract were exhibited by the following compounds: 3-pentadecyl catechol (100 per cent of 21 cases), 4-pentadecyl catechol (38 per cent of 21 cases), "urushiol" dimethyl ether (33 per cent of 33 cases), 3-pentadecenyl-1'-veratrole (21 per cent of 14 cases), 3-methyl catechol (14 per cent of 21 cases), and hydrourushiol dimethyl ether (10 per cent of 20 cases). It has been found that 3-geranyl catechol shows a practically constant group reactivity in persons sensitive to poison ivy. 4. The uniformly positive group reaction to 3-pentadecyl catechol is notable since this substance possesses a saturated side-chain, whereas the active ingredient in poison ivy is known to have an unsaturated side-chain. 5. The group reactivity was not restricted to the 3-position, for in some instances 4-pentadecyl catechol also gave group reactions which, however, were less intense and less frequent than those shown by 3-pentadecyl catechol. This indicates that in some cases a long side-chain in the 4 position may be effective in producing group specific reactions. 6. Only an occasional person showed sensitiveness to 3-methyl catechol (short side-chain), and in one instance the group reactivity appeared to be specific for the 3-position. 7. The position of the side-chain in the catechol configuration has some bearing on the degree and incidence of group reactions in persons hypersensitive to poison ivy. 8. Evidence is presented to indicate that the introduction of double bonds in the

  4. Metabolism of aromatic compounds by Caulobacter crescentus

    Energy Technology Data Exchange (ETDEWEB)

    Chatterjee, D.K.; Bourquin, A.W.


    Cultures of Caulobacter crescentus were found to grow on a variety of aromatic compounds. Degradation of benzoate, p-hydroxybenzoate, and phenol was found to occur via ..beta..-ketoadipate. The induction of degradative enzymes such as benzoate 1,2-dioxygenase, the ring cleavage enzyme catechol 1,2-dioxygenase, and cis,cis-muconate lactonizing enzyme appeared similar to the control mechanism present in Pseudomonas spp. Both benzoate 1,2-dioxygenase and catechol 1,2-dioxygenase had stringent specificities, as revealed by their action toward substituted benzoates and substituted catechols, respectively.

  5. Negative chemical pressure effects induced by Y substitution for Ca on the `exotic' magnetic behavior of the spin-chain compound, Ca3Co2O6

    Indian Academy of Sciences (India)

    S Rayaprol; E V Sampathkumaran


    The magnetic behavior of a solid solution, Ca3-YCo2O6, based on the `exotic' spin-chain compound, Ca3Co2O6, crystallizing in K4CdCl6-derived rhombohedral structure is investigated. Among the compositions investigated ( = 0.0, 0.3, 0.5, 0.75 and 1.0), single-phase formation persists up to = 0.75, with the elongation of the -axis. The present investigations reveal that the temperature at which the `so-called' `partially disordered antiferromagnetic structure' sets in (which occurs at 24 K for the parent compound, = 0.0) undergoes gradual reduction with the substitution of Y for Ca, attaining the value of about 2.2 K for the nominal = 1.0. The trend observed in this characteristic temperature is opposite to that reported under external pressure, thereby establishing that Y substitution exerts negative chemical pressure. Anomalous steps observed in the isothermal magnetization at very low temperatures (around 2 K) for = 0.0, which have been proposed to arise from `quantum tunneling effects' are found to vanish by a small substitution ( = 0.3) of Y for Ca. Systematics in AC and DC magnetic susceptibility behavior with Y substitution for Ca have also been probed. We believe that the present results involving the expansion of chain length without disrupting the magnetic chain may be useful to the overall understanding of the novel magnetism of the parent compound.

  6. Crystal structure analysis of intermetallic compounds (United States)

    Conner, R. A., Jr.; Downey, J. W.; Dwight, A. E.


    Study concerns crystal structures and lattice parameters for a number of new intermetallic compounds. Crystal structure data have been collected on equiatomic compounds, formed between an element of the Sc, Ti, V, or Cr group and an element of the Co or Ni group. The data, obtained by conventional methods, are presented in an easily usable tabular form.

  7. Monitoring the Interaction of Two Heterocyclic Compounds on Carbon Steel by Electrochemical Polarization, Noise, and Quantum Chemical Studies

    Directory of Open Access Journals (Sweden)

    Vinod P. Raphael


    Full Text Available A heterocyclic phenylhydrazone 2-[(E-(2-phenylhydrazinylidenemethyl]pyridine (P2APH and its reduced form 2-[(2-phenylhydrazinylmethyl]pyridine (RP2APH were synthesized, characterized, and subjected to corrosion inhibition investigation on carbon steel (CS in 1 M HCl using gravimetric, polarization, electrochemical noise, quantum chemical, and surface studies. P2APH showed more inhibition capacity than RP2PPH. But RP2PPH was very stable in acid medium and showed pronounced corrosion inhibition efficacy for days. Energy of HOMO and LUMO, their difference, number of electrons transferred, electronegativity, chemical hardness, and so forth were evaluated by quantum chemical studies. Agreeable correlation was observed between the results of quantum chemical calculations and other corrosion monitoring techniques.

  8. Edxrf determination of major and minor elements in compound fertilizers

    DEFF Research Database (Denmark)

    Christensen, Leif Højslet; Rasmussen, Leif W.


    The combination of the energy-dispersive x-ray fluorescence technique and a backscatter/fundamental parameter-based matrix correction approach provides a new and unique solution to elemental analyses of fertilizers. This is demonstrated by means of results obtained for three reference materials...

  9. Contents of vitamins, mineral elements, and some phenolic compounds in cultivated mushrooms. (United States)

    Mattila, P; Könkö, K; Eurola, M; Pihlava, J M; Astola, J; Vahteristo, L; Hietaniemi, V; Kumpulainen, J; Valtonen, M; Piironen, V


    The aim of the study was to determine the contents of mineral elements (Ca, K, Mg, Na, P, Cu, Fe, Mn, Cd, Pb, and Se), vitamins (B(1), B(2), B(12), C, D, folates, and niacin), and certain phenolic compounds (flavonoids, lignans, and phenolic acids) in the cultivated mushrooms Agaricus bisporus/white, Agaricus bisporus/brown, Lentinus edodes, and Pleurotus ostreatus. Selenium, toxic heavy metals (Cd, Pb), and other mineral elements were analyzed by ETAAS, ICP-MS, and ICP methods, respectively; vitamins were detected by microbiological methods (folates, niacin, and vitamin B(12)) or HPLC methods (other vitamins), and phenolic compounds were analyzed by HPLC (flavonoids) or GC--MS methods (lignans and phenolic acids). Cultivated mushrooms were found to be good sources of vitamin B(2), niacin, and folates, with contents varying in the ranges 1.8--5.1, 31--65, and 0.30--0.64 mg/100 g dry weight (dw), respectively. Compared with vegetables, mushrooms proved to be a good source of many mineral elements, e.g., the contents of K, P, Zn, and Cu varied in the ranges 26.7--47.3 g/kg, 8.7--13.9 g/kg, 47--92 mg/kg, and 5.2--35 mg/kg dw, respectively. A. bisporus/brown contained large amounts of Se (3.2 mg/kg dw) and the levels of Cd were quite high in L. edodes (1.2 mg/kg dw). No flavonoids or lignans were found in the mushrooms analyzed. In addition, the phenolic acid contents were very low.

  10. Chemical compounds and pharmacological effects of Rabdosia excisa

    Institute of Scientific and Technical Information of China (English)

    PANG Jinsong; YU Qian; LIU Bao


    Many kinds of diterpenoids have been isolated from Rabdosia spp.Some of them have anti-microbial effects,counteract inflammation,and inhibit tumor progression activities.We conducted the present study in order to look for bioactive compounds in the medicinal plant Rabdosia excisa.In this study,five compounds were isolated from R.excisa;they were oridonin,isokamebakaurin,oleanolie acid,ursolic acid,and β-sitosterol.In order to identify the function of the extracts,the activity of antibiotics,antioxidation,and immunity test were carried out against these functions.Prospective results were observed in all of the tested items.

  11. Design and characterization of chemical space networks for different compound data sets. (United States)

    Zwierzyna, Magdalena; Vogt, Martin; Maggiora, Gerald M; Bajorath, Jürgen


    Chemical Space Networks (CSNs) are generated for different compound data sets on the basis of pairwise similarity relationships. Such networks are thought to complement and further extend traditional coordinate-based views of chemical space. Our proof-of-concept study focuses on CSNs based upon fingerprint similarity relationships calculated using the conventional Tanimoto similarity metric. The resulting CSNs are characterized with statistical measures from network science and compared in different ways. We show that the homophily principle, which is widely considered in the context of social networks, is a major determinant of the topology of CSNs of bioactive compounds, designed as threshold networks, typically giving rise to community structures. Many properties of CSNs are influenced by numerical features of the conventional Tanimoto similarity metric and largely dominated by the edge density of the networks, which depends on chosen similarity threshold values. However, properties of different CSNs with constant edge density can be directly compared, revealing systematic differences between CSNs generated from randomly collected or bioactive compounds.

  12. A Chemical Screen Identifies Novel Compounds That Overcome Glial-Mediated Inhibition Of Neuronal Regeneration (United States)

    Usher, Lynn C.; Johnstone, Andrea; Ertürk, Ali; Hu, Ying; Strikis, Dinara; Wanner, Ina B.; Moorman, Sanne; Lee, Jae-Wook; Min, Jaeki; Ha, Hyung-Ho; Duan, Yuanli; Hoffman, Stanley; Goldberg, Jeffrey L.; Bradke, Frank; Chang, Young-Tae; Lemmon, Vance P.; Bixby, John L.


    A major barrier to regeneration of central nervous system (CNS) axons is the presence of growth-inhibitory proteins associated with myelin and the glial scar. To identify chemical compounds with the ability to overcome the inhibition of regeneration, we screened a novel triazine library, based on the ability of compounds to increase neurite outgrowth from cerebellar neurons on inhibitory myelin substrates. The screen produced 4 “hit compounds”, which act with nM potency on several different neuronal types, and on several distinct substrates relevant to glial inhibition. Moreover, the compounds selectively overcome inhibition rather than promote growth in general. The compounds do not affect neuronal cAMP levels, PKC activity, or EGFR activation. Interestingly, one of the compounds alters microtubule dynamics and increases microtubule density in both fibroblasts and neurons. This same compound promotes regeneration of dorsal column axons after acute lesions, and potentiates regeneration of optic nerve axons after nerve crush in vivo. These compounds should provide insight into the mechanisms through which glial-derived inhibitors of regeneration act, and could lead to the development of novel therapies for CNS injury. PMID:20357120

  13. Passive Sampling in Regulatory Chemical Monitoring of Nonpolar Organic Compounds in the Aquatic Environment

    DEFF Research Database (Denmark)

    Booij, Kees; Robinson, Craig D; Burgess, Robert M;


    We reviewed compliance monitoring requirements in the European Union, the United States, and the Oslo-Paris Convention for the protection of the marine environment of the North-East Atlantic, and evaluated if these are met by passive sampling methods for nonpolar compounds. The strengths and shor...... is the best available technology for chemical monitoring of nonpolar organic compounds. Key issues to be addressed by scientists and environmental managers are outlined.......We reviewed compliance monitoring requirements in the European Union, the United States, and the Oslo-Paris Convention for the protection of the marine environment of the North-East Atlantic, and evaluated if these are met by passive sampling methods for nonpolar compounds. The strengths...... and shortcomings of passive sampling are assessed for water, sediments, and biota. Passive water sampling is a suitable technique for measuring concentrations of freely dissolved compounds. This method yields results that are incompatible with the EU's quality standard definition in terms of total concentrations...

  14. Comparison of electron and chemical ionization modes for the quantification of thiols and oxidative compounds in white wines by gas chromatography-tandem mass spectrometry. (United States)

    Thibon, Cécile; Pons, Alexandre; Mouakka, Nadia; Redon, Pascaline; Méreau, Raphaël; Darriet, Philippe


    A rapid, sensitive method for assaying volatile impact compounds in white wine was developed using gas chromatography-tandem mass spectrometry (GC-MS/MS) technology, with a triple quadrupole analyzer operating in chemical ionization and electron impact mode. This GC-MS/MS method made it possible to assay volatile thiols (3SH: 3-sulfanylhexanol, formerly 3MH; 3SHA: 3-sulfanylhexyl acetate, formerly 3MHA; 4MSP: 4-methyl-4-sulfanylpentan-2-one, formerly 4MMP; BM: benzenemethanethiol; E2SA: ethyl 2-sulfanylacetate; and 2FM: 2-furanmethanethiol) and odoriferous oxidation markers (Sotolon: 4,5-dimethyl-3-hydroxy-2(5)H-furanone, methional, and phenylacetaldehyde) simultaneously in dry white wines, comparing electron impact (EI) and chemical ionization (CI) modes. More molecular ions were produced by CI than protonated molecules, despite the greater fragmentation caused by EI. So, even using the best reactant gas giving the highest signal for thiols, EI was the best ionization mode, with the lowest detection limits. For all compounds of interest, the limits of quantification (LOQ) obtained were well below their detection thresholds (ranging from 0.5 to 8.5ng/L for volatile thiols and 65-260ng/L for oxidation markers). Recovery rates ranged from 86% to 111%, reproducibility (in terms of relative standard deviation; RSD) was below 18% in all cases, with correlation coefficients above 0.991 for all analytes. The method was successfully applied to the analysis of compounds of interest in Sauvignon Blanc wines from a single estate and ten different vintages.

  15. Chemical stabilization of metals in mine wastes by transformed red mud and other iron compounds: laboratory tests. (United States)

    Ardau, C; Lattanzi, P; Peretti, R; Zucca, A


    A series of static and kinetic laboratory-scale tests were designed in order to evaluate the efficacy of transformed red mud (TRM) from bauxite refining residues, commercial zero-valent iron, and synthetic iron (III) hydroxides as sorbents/reagents to minimize the generation of acid drainage and the release of toxic elements from multi-contaminant-laden mine wastes. In particular, in some column experiments the percolation of meteoric water through a waste pile, alternated with periods of dryness, was simulated. Wastes were placed in columns together with sorbents/reagents in three different set-ups: as blended amendment (mixing method), as a bed at the bottom of the column (filtration method), or as a combination of the two previous methods. The filtration methods, which simulate the creation of a permeable reactive barrier downstream of a waste pile, are the most effective, while the use of sorbents/reagents as amendments leads to unsatisfactory results, because of the selective removal of only some contaminants. The efficacy of the filtration method is not significantly affected by the periods of dryness, except for a temporary rise of metal contents in the leachates due to dissolution of soluble salts formed upon evaporation in the dry periods. These results offer original information on advantages/limits in the use of TRM for the treatment of multi-contaminant-laden mine wastes, and represent the starting point for experimentation at larger scale.

  16. Chemical studies on the nonlinear optics of coordina- tion compounds

    Institute of Scientific and Technical Information of China (English)


    The exploration of molecule-based nonlinear optical (NLO) materials at the molecular level is one of the novel areas developed recently from the viewpoint of chemistry. This review summarizes some of our recent researches on new NLO materials based on coordination compounds, which may have potential applications in optical devices.

  17. Learning about Structural and Optical Properties of Organic Compounds through Preparation of Functional Nanomicelles While Avoiding Hazardous Chemicals or Complicated Apparatus (United States)

    Langhals, Heinz; Eberspa¨cher, Moritz; Hofer, Alexander


    The synthesis of nanomicelles in the aqueous phase on the basis of nonhazardous detergents is described where azulene and a naphthalene tetracarboximide are used in this experiment to teach the relation between structural and optical properties of organic compounds and point out possible applications. The experiment covers many aspects of…

  18. The status of -o- or on the allomorphy of neo-classical compounds

    NARCIS (Netherlands)

    Hamans, C.; de la Cruz Cabanillas, I.; Tejedor Martínez, C.


    This paper aims at solving an old descriptive problem in dealing with neoclassical compounds: the status of the segment -o- which usually appears between the two elements of neoclassical compounds as in hamburgerology, buyology, bacteriology and epidemiology.

  19. Protection by dietary compounds against mutation in a transgenic rodent. (United States)

    de Boer, J G


    One of the most relevant biomarkers of genotoxicity and, potentially, carcinogenesis is the occurrence of mutations. Data indicate that carcinogens are highly specific with regard to their target tissue in inducing both tumors and mutations. This specificity may reflect the dependence on tissue-specific metabolic activation, the organ-specific environment or both. Ideally, therefore, mutation should be determined in a real animal rather than in a cell culture system. The lacI transgenic rodent model provides such a system. We have used this model to investigate tissue, species and sex specificity of mutation induced by selected dietary carcinogens and to examine how some compounds may alter the induction of mutation. We have studied mutation using several chemicals, including the dietary heterocyclic amine 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP), the environmentally important aromatic hydrocarbon benzo[a]pyrene and the food contaminant aflatoxin B1. We have shown that the mutagenic potency of these chemicals can be modulated by other dietary compounds, including green tea and conjugated linoleic acid, and the dioxin 2,3,7,8-tetrachlorodibenzo[b,e][1,4]dioxin (TCDD). These results demonstrate that the lacI transgenic rodent is a useful model for the study of chemoprevention in vivo.

  20. Discovery of a novel neuroprotective compound, AS1219164, by high-throughput chemical screening of a newly identified apoptotic gene marker. (United States)

    Yamazaki, Takao; Muramoto, Masakazu; Okitsu, Osamu; Morikawa, Noriyuki; Kita, Yasuhiro


    We have reported that tacrolimus (FK506), an immunosuppressive drug, and diclofenac, a non-steroidal anti-inflammatory drug, possess different modes of neuroprotective action. FK506 suppresses only thapsigargin-induced apoptosis in neuroblastoma SH-SY5Y cells while diclofenac reverses tunicamycin-induced as well as thapsigargin-induced apoptosis. The aim of this study is to discover novel compounds that exert neuroprotective properties by using the transcriptional response of a newly identified gene, which was regulated by both FK506 and diclofenac, as a surrogate screening marker in high-throughput chemical screening and characterize the compounds in comparison with FK506 and diclofenac. Using a microarray with 4504 human cDNAs and quantitative RT-PCR, two genes as apoptotic markers, transmembrane protein 100 (TMEM100) and limb-bud and heart (LBH), were identified because the thapsigargin-induced elevations in their mRNA levels were reversed by both FK506 and diclofenac. A luciferase reporter assay with a TMEM100 promoter region was applied to high-throughput chemical screening. AS1219164, {3-[(E)-2-{5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-yl} vinyl]aniline}, suppressed thapsigargin-induced transactivation of the TMEM100 gene and reversed thapsigargin-induced increases in TMEM100 and LBH mRNA levels in SH-SY5Y cells, similar to the effects of FK506 and diclofenac. Furthermore, AS1219164 protected against SH-SY5Y cell death induced by four apoptotic agents including thapsigargin, similar to diclofenac, but was more potent than diclofenac, while FK506 only showed protective effects against thapsigargin-induced cell death. In conclusion, a novel neuroprotecitve compound, AS1219164, was discovered by high-throughput chemical screening using a reporter assay with the TMEM100 gene promoter regulated by both FK506 and diclofenac. Reporter assay using the promoter region of a gene under pharmacological and physiological transcriptional regulation would be well suit for use


    Directory of Open Access Journals (Sweden)

    Sunnatillo Gaffarov


    Full Text Available This article aims to share the results of research conducted in the Fergana chemical plant of furan compounds (FCPFC in Uzbekistan.19 workers of the Furan compounds plant, in Fergana, Uzbekistan, were tested. By neutron activation analysis method, we have studied microelement composition of saliva, blood, dental hard tissue, and the level of Ca, Zn, Fe, and Ag in these subjects. We havedetected that the level of chemical elements in dental hard tissue, blood, and saliva of these workers was subject to negative changes as compared to the analysis results from those in the control group.The research results havepractical value for the prophylaxis, treatment, and health resumption of the people living in rugged ecological environment and workers who are engagedwith harmful substances in chemical industry.  Furthermore,this research also provides recommendations fortreatment of dental diseases related to common conditions of pathophysiological processes carried out bylivingorganisms.

  2. Chemical reactivity and biological activity of chalcones and other α,β-unsaturated carbonyl compounds. (United States)

    Maydt, Daniela; De Spirt, Silke; Muschelknautz, Christian; Stahl, Wilhelm; Müller, Thomas J J


    Abstract 1. Chalcones are structural analogues of benzalacetophenone (BAP). Several derivatives have been identified in plants and anticarcinogenic and anti-inflammatory properties were attributed to the compounds, probably related to their direct antioxidant activity or stimulatory effects on the expression of endogenous defence enzymes like hemeoxygenase-1 (HO-1). HO-1 expression is triggered by the Nrf2-Keap1 signalling pathway, initiated by the addition of chalcones to thiol groups of Keap1 via Michael-type reaction. 2. The present study used a model system estimating the reactivity of different synthetic chalcones and other α,β-unsaturated carbonyl compounds with thiols and compared the chemical reactivity with the biological activity, measured by HO-1 expression in human dermal fibroblasts. 3. Chemical reactivity with the thiol group of N-acetylcysteine was determined with 5,5'-dithiobis-(2-nitrobenzoic acid) and followed chemical principles of structure-reactivity relationship. Most reactive were sulforaphane, dimethylfumarate, chalcone 3 ((2E)-1-phenyl-3-pyrimidin-2-ylprop-2-en-1-one) and chalcone 7 (1,3-diphenylprop-2-yn-1-one). This result demonstrates that α,β-unsaturated carbonyl derivatives react with thiols differently. All compounds were also biologically active; however, expression of HO-1 was not only related to the chemical reactivity but also to the lipophilicity of the molecules which likely affected transmembrane uptake. Most efficient inducers of HO-1 expression were BAP, 4-hydroxynonenal and chalcone 1 (4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]benzonitrile), chalcone 5 ((2E)-1-phenyl-3-[4-(trifluoromethyl)-phenyl]prop-2-en-1-one) and chalcone 7.

  3. Regularities of formation of binary intermetallic compounds between transition and non-transition elements

    Institute of Scientific and Technical Information of China (English)


    A four-parameter model based on the extended Miedema's cellular model of alloy phases and pattern recognition methods has been used to study the regularities of the formation of binary intermetallic compounds between transition element and non-transition element. The formation criterion can be expressed as some inequities of electronegativity φ, the valence electron density in Wagner-Seitz cell nws1/3, Pauling's metallic radius R and the number of valence electrons in atom Z or their functions. According to these empirical criterions, the "unknown" binary alloy system can be predicted, the predicted result is better than that of Miedema's two-parameter model.

  4. Semi-volatile organic compounds and trace elements in the Yangtze River source of drinking water. (United States)

    Wu, Bing; Zhang, Xuxiang; Zhang, Xiaolin; Yasun, Aishangjiang; Zhang, Yan; Zhao, Dayong; Ford, Tim; Cheng, Shupei


    Determination of 24 semi-volatile organic compounds (SVOCs) and 24 trace elements in water samples was conducted in order to investigate the quality of the Nanjing source of drinking water taken from Yangtze River. The total concentrations of SVOCs and trace elements were in the range of 1,951-11,098 ng/l and 51,274-72,384 microg/l, respectively. No significant seasonal changes were found for the pollutants' concentrations. A primary health risk assessment was carried out to evaluate potential health effects. Risk quotients involving carcinogenic effects for benzo(a)anthracene, benzo(a)pyrene, benzo(b)fluoranthene, dibenz(a,h)anthracene, bis(2-ethylhexyl)phthalate and arsenic were >1 under the worst-case scenario. The results of this study demonstrate the importance of further studies on the environmental health effects of exposure to the source water.

  5. Antibacterial activity of coffee extracts and selected coffee chemical compounds against enterobacteria. (United States)

    Almeida, Ana Amélia P; Farah, Adriana; Silva, Daniela A M; Nunan, Elzíria A; Glória, M Beatriz A


    The in vitro antimicrobial activity of commercial coffee extracts and chemical compounds was investigated on nine strains of enterobacteria. The antimicrobial activity investigated by the disc diffusion method was observed in both the extracts and tested chemical compounds. Even though pH, color, and the contents of trigonelline, caffeine, and chlorogenic acids differed significantly among the coffee extracts, no significant differences were observed in their antimicrobial activity. Caffeic acid and trigonelline showed similar inhibitory effect against the growth of the microorganisms. Caffeine, chlorogenic acid, and protocatechuic acid showed particularly strong effect against Serratia marcescens and Enterobacter cloacae. The IC(50) and IC(90) for the compounds determined by the microtiter plate method indicated that trigonelline, caffeine, and protocatechuic acids are potential natural antimicrobial agents against Salmonella enterica. The concentrations of caffeine found in coffee extracts are enough to warrant 50% of the antimicrobial effect against S. enterica, which is relevant to human safety.

  6. Portable Sensor for Chemical Nerve Agents and Organophosphorus Compounds (United States)


    III) and Fe(II) Kristopher Brown Abstract Some of the major objectives of analytical chemistry research include the search for quick ...Crystalline Colloidal Array Thin Film Modified ?-Cyclodextrin for the Detection of Organophosphate Compounds, Analytical and Bioanalytical Chemistry (07...Discipline Kristopher Brown 0.30 Chemistry Charlene N. Middlebrooks 0.30 Chemistry Juan Onto 0.20 Chemistry KaBreshiya Austin 0.30 Forensic Science

  7. Simplified fate modelling in respect to ecotoxicological and human toxicological characterisation of emissions of chemical compounds

    DEFF Research Database (Denmark)

    Birkved, Morten; Heijungs, Reinout


    The impact assessment of chemical compounds in Life Cycle Impact Assessment (LCIA) and Environmental Risk Assessment (ERA) requires a vast amount of data on the properties of the chemical compounds being assessed. The purpose of the present study is to explore statistical options for reduction of...

  8. Chemical Compounds Toxic to Invertebrates Isolated from Marine Cyanobacteria of Potential Relevance to the Agricultural Industry

    Directory of Open Access Journals (Sweden)

    Magbubah Essack


    Full Text Available In spite of advances in invertebrate pest management, the agricultural industry is suffering from impeded pest control exacerbated by global climate changes that have altered rain patterns to favour opportunistic breeding. Thus, novel naturally derived chemical compounds toxic to both terrestrial and aquatic invertebrates are of interest, as potential pesticides. In this regard, marine cyanobacterium-derived metabolites that are toxic to both terrestrial and aquatic invertebrates continue to be a promising, but neglected, source of potential pesticides. A PubMed query combined with hand-curation of the information from retrieved articles allowed for the identification of 36 cyanobacteria-derived chemical compounds experimentally confirmed as being toxic to invertebrates. These compounds are discussed in this review.

  9. Chemical Compounds Toxic to Invertebrates Isolated from Marine Cyanobacteria of Potential Relevance to the Agricultural Industry

    KAUST Repository

    Essack, Magbubah


    In spite of advances in invertebrate pest management, the agricultural industry is suffering from impeded pest control exacerbated by global climate changes that have altered rain patterns to favour opportunistic breeding. Thus, novel naturally derived chemical compounds toxic to both terrestrial and aquatic invertebrates are of interest, as potential pesticides. In this regard, marine cyanobacterium-derived metabolites that are toxic to both terrestrial and aquatic invertebrates continue to be a promising, but neglected, source of potential pesticides. A PubMed query combined with hand-curation of the information from retrieved articles allowed for the identification of 36 cyanobacteria-derived chemical compounds experimentally confirmed as being toxic to invertebrates. These compounds are discussed in this review.

  10. Superoxide dismutases and glutaredoxins have a distinct role in the response of Candida albicans to oxidative stress generated by the chemical compounds menadione and diamide

    Directory of Open Access Journals (Sweden)

    Guilherme Maranhão Chaves


    Full Text Available To cope with oxidative stress, Candida albicans possesses several enzymes involved in a number of biological processes, including superoxide dismutases (Sods and glutaredoxins (Grxs. The resistance of C. albicans to reactive oxygen species is thought to act as a virulence factor. Genes such as SOD1 and GRX2, which encode for a Sod and Grx, respectively, in C. albicans are widely recognised to be important for pathogenesis. We generated a double mutant, Δgrx2/sod1, for both genes. This strain is very defective in hyphae formation and is susceptible to killing by neutrophils. When exposed to two compounds that generate reactive oxygen species, the double null mutant was susceptible to menadione and resistant to diamide. The reintegration of the SOD1 gene in the null mutant led to recovery in resistance to menadione, whereas reintegration of the GRX2 gene made the null mutant sensitive to diamide. Despite having two different roles in the responses to oxidative stress generated by chemical compounds, GRX2 and SOD1 are important for C. albicans pathogenesis because the double mutant Δgrx2/sod1 was very susceptible to neutrophil killing and was defective in hyphae formation in addition to having a lower virulence in an animal model of systemic infection.

  11. Light metal compound casting

    Institute of Scientific and Technical Information of China (English)

    Konrad; J.; M.; PAPIS; Joerg; F.; LOEFFLER; Peter; J.; UGGOWITZER


    Compound casting’simplifies joining processes by directly casting a metallic melt onto a solid metal substrate. A continuously metallurgic transition is very important for industrial applications, such as joint structures of spaceframe constructions in transport industry. In this project, ‘compound casting’ of light metals is investigated, aiming at weight-saving. The substrate used is a wrought aluminium alloy of type AA5xxx, containing magnesium as main alloying element. The melts are aluminium alloys, containing various alloying elements (Cu, Si, Zn), and magnesium. By replacing the natural oxygen layer with a zinc layer, the inherent wetting difficulties were avoided, and compounds with flawless interfaces were successfully produced (no contraction defects, cracks or oxides). Electron microscopy and EDX investigations as well as optical micrographs of the interfacial areas revealed their continu- ously metallic constitution. Diffusion of alloying elements leads to heat-treatable microstructures in the vicinity of the joining interfaces in Al-Al couples. This permits significant variability of mechanical properties. Without significantly cutting down on wettability, the formation of low-melting intermetallic phases (Al3Mg2 and Al12Mg17 IMPs) at the interface of Al-Mg couples was avoided by applying a protective coating to the substrate.

  12. Light metal compound casting

    Institute of Scientific and Technical Information of China (English)



    'Compound casting'simplifies joining processes by directly casting a metallic melt onto a solid metal substrate. A continuously metallurgic transition is very important for industrial applications, such as joint structures of spaceframe constructions in transport industry. In this project, 'compound casting' of light metals is investigated, aiming at weight-saving. The substrate used is a wrought aluminium alloy of type AA5xxx, containing magnesium as main alloying element. The melts are aluminium alloys, containing various alloying elements (Cu, Si, Zn), and magnesium. By replacing the natural oxygen layer with a zinc layer, the inherent wetting difficulties were avoided, and compounds with flawless interfaces were successfully produced (no contraction defects, cracks or oxides). Electron microscopy and EDX investigations as well as optical micrographs of the interfacial areas revealed their continu-ously metallic constitution. Diffusion of alloying elements leads to heat-treatable microstructures in the vicinity of the joining interfaces in Al-Al couples. This permits significant variability of mechanical properties. Without significantly cutting down on wettability, the formation of low-melting intermetallic phases (Al3Mg2 and AI12Mg17 IMPs) at the interface of Al-Mg couples was avoided by applying a protec-tive coating to the substrate.

  13. Intermetallic Compounds (United States)

    Takagiwa, Y.; Matsuura, Y.; Kimura, K.


    We have focused on the binary narrow-bandgap intermetallic compounds FeGa3 and RuGa3 as thermoelectric materials. Their crystal structure is FeGa3-type (tetragonal, P42/ mnm) with 16 atoms per unit cell. Despite their simple crystal structure, their room temperature thermal conductivity is in the range 4-5-W-m-1-K-1. Both compounds have narrow-bandgaps of approximately 0.3-eV near the Fermi level. Because their Seebeck coefficients are quite large negative values in the range 350-FeGa3 and RuGa3 as n and p-type materials. The dimensionless figure of merit, ZT, was significantly improved by substitution of Sn for Ga in FeGa3 (electron-doping) and by substitution of Zn for Ga in RuGa3 (hole-doping), mainly as a result of optimization of the electronic part, S 2 σ.

  14. In situ Analysis of Organic Compounds on Mars using Chemical Derivatization and Gas Chromatography Mass Spectrometry (United States)

    Glavin, D. P.; Buch, A.; Cabane, M.; Coll, P.; Navarro-Gonzalez, R.; Mahaffy, P. R.


    One of the core science objectives of NASA's 2009 Mars Science Laboratory (MSL) mission is to determine the past or present habitability of Mars. The search for key organic compounds relevant to terrestrial life will be an important part of that assessment. We have developed a protocol for the analysis of amino acids and carboxylic acids in Mars analogue materials using gas chromatography mass spectrometry (GCMS). As shown, a variety of carboxylic acids were readily identified in soil collected from the Atacama Desert in Chile at part-per-billion levels by GCMS after extraction and chemical derivatization using the reagent N,N-tert.-butyl (dimethylsilyl) trifluoroacetamide (MTBSTFA). Several derivatized amino acids including glycine and alanine were also detected by GCMS in the Atacama soil at lower concentrations (chromatogram not shown). Lacking derivatization capability, the Viking pyrolysis GCMS instruments could not have detected amino acids and carboxylic acids, since these non-volatile compounds require chemical transformation into volatile species that are stable in a GC column. We are currently optimizing the chemical extraction and derivatization technique for in situ GCMS analysis on Mars. Laboratory results of analyses of Atacama Desert samples and other Mars analogue materials using this protocol will be presented.

  15. Organic Compounds (United States)

    Shankland, Kenneth

    For many years, powder X-ray diffraction was used primarily as a fingerprinting method for phase identification in the context of molecular organic materials. In the early 1990s, with only a few notable exceptions, structures of even moderate complexity were not solvable from PXRD data alone. Global optimisation methods and highly-modified direct methods have transformed this situation by specifically exploiting some well-known properties of molecular compounds. This chapter will consider some of these properties.

  16. Effect of organic compounds for the advection of actinide elements in the environments

    Energy Technology Data Exchange (ETDEWEB)

    Muraoka, Susumu; Nagao, Seiya; Tanaka, Tadao [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Hiraki, Keizo; Nakaguchi, Yuzuru; Suzuki, Yasuhiro


    The aim of this studies is understood the effects of humic substances for the advection of actinide elements in the environments. These substances are a major role of dissolved organic matter in natural waters. In order to obtain the informations on the structure of metal-humic substances complexes, these substances were studied by fluorescence spectroscopy. Observation the spectrum forms, peak positions of maximum intensity are related to these informations on the chemical structures and functional groups in organic compounds. Using three-dimensional excitation emission matrix (3-D EEM) spectroscopy, the characteristics of metal-humic substances complexes were studied. Observation the wavelengths and fluorescence intensity of the peaks were varied between humic substances before the complex to the metal and these substances after ones. Understanding the fluorescence properties of metal-humic substances complexes, working program of the 3-D EEM spectroscopy was studied to obtaining detailed data collection. New program was applied to copper-humic acid complex, the peak positions which different with before the complex and after ones were recorded. This program is supported by the interpreation of fluorescence properties in the metal-humic substances by the 3-D EEM spectroscopy. (author)

  17. "Hello, I'm Carbon.": Writing about Elements and Compounds (United States)

    Stout, Roland P.


    General chemistry students are asked to assume the identity of an element and to write their own story. In the spirit of pedagogical approaches such as writing-to-learn and writing across the curriculum, this assignment has several objectives, most significantly to connect students to the discipline of chemistry in a robust way. Facilitating this…

  18. Discrimination of Chinese teas with different fermentation degrees by stepwise linear discriminant analysis (S-LDA) of the chemical compounds. (United States)

    Wu, Quan-Jin; Dong, Qing-Hua; Sun, Wei-Jiang; Huang, Yan; Wang, Qiong-Qiong; Zhou, Wei-Long


    This study aimed to construct objective and accurate analytical models of tea categories based on their polyphenols and caffeine. A total of 522 tea samples of 4 commonly consumed teas with different fermentation degrees (green tea, white tea, oolong tea, and black tea) were analyzed by high-performance liquid chromatography (HPLC) coupled with spectrophotometry, utilizing ISO 14502, as analytical tools. The content of polyphenols and caffeine varied significantly according to differently fermented teas, indicating that these active constituents may discriminate fermentation degrees effectively. By principal component analysis (PCA) and stepwise linear discriminant analysis (S-LDA), the vast majority of tea samples could be successfully differentiated according to their chemical markers. This study yielded three discriminant functions with the capacity to simultaneously discriminate the four tea categories with a 97.8% correct rate. In classification of oolong and other teas, there were one discriminant function and two equations with best discriminant capacity. Furthermore, the classification of different degrees of fermentation of oolong and external validation achieved the desired results. It is suggested that polyphenols and caffeine are the distinct variables to establish internationally recognized models of teas.

  19. Real-time monitoring of volatile organic compounds using chemical ionization mass spectroscopy: Final report

    Energy Technology Data Exchange (ETDEWEB)

    Thornberg, S.M.; Mowry, C.D.; Keenan, M.R.; Bender, S.F.A. [Sandia National Labs., Albuquerque, NM (United States). Gas Analysis Lab.; Owen, T. [Intel Corp., Rio Rancho, NM (United States)


    Volatile organic compound (VOC) emission to the atmosphere is of great concern to semiconductor manufacturing industries, research laboratories, the public, and regulatory agencies. Some industries are seeking ways to reduce emissions by reducing VOCs at the point of use (or generation). This paper discusses the requirements, design, calibration, and use of a sampling inlet/quadrupole mass spectrometer system for monitoring VOCs in a semiconductor manufacturing production line. The system uses chemical ionization to monitor compounds typically found in the lithography processes used to manufacture semiconductor devices (e.g., acetone, photoresist). The system was designed to be transportable from tool to tool in the production line and to give the operator real-time feedback so the process(es) can be adjusted to minimize VOC emissions. Detection limits ranging from the high ppb range for acetone to the low ppm range fore other lithography chemicals were achieved using chemical ionization mass spectroscopy at a data acquisition rate of approximately 1 mass spectral scan (30 to 200 daltons) per second. A demonstration of exhaust VOC monitoring was performed at a working semiconductor fabrication facility during actual wafer processing.

  20. Biogenic Emissions of Volatile Organic Compounds by Urban Forests

    Institute of Scientific and Technical Information of China (English)

    CENTRITTOMauro; LIUShirong; LORETOFrancesco


    All plants emit a wide range of volatile compounds, the so-called biogenic volatile organic compounds (BVOC). BVOC emissions have received increased scientific attention in the last two decades because they may profoundly influence the chemical and physical properties of the atmosphere, and may modulate plant tolerance to heat, pollutants, oxidative stress and abiotic stresses, and affect plant-plant and plant-insect interactions. Urban forestry may have a high impact on atmospheric composition, air quality, environment,and quality of life in urban areas. However, few studies have been carried out where the emission of BVOC could have important consequence for the quality of air and contribute to pollution episodes. A screening of BVOC emission by the mixed stand constituting urban forests is therefore required if emissions are to be reliably predicted. Monitoring the emission rates simultaneously with measurements of air quality, plant physiology and micrometeorology on selected urban forests, will allow detailed quantitative information on the inventory of BVOC emissions by urban vegetation to be compiled. This information will make it possible to propose an innovative management of urban vegetation in cities characterised by heavy emissions of anthropogenic pollutants, aiming at the abatement of BVOC emissions through the introduction or selection of non-BVOC emitting species in urban areas subjected to pollution episodes and in the new afforestation areas covering peri-urban parks, green belts and green corridors between peri-urban rural areas and the conurbations.

  1. Mapping chemical disorder and ferroelectric distortions in the double perovskite compound Sr 2-x Gd x MnTiO6 by atomic resolution electron microscopy and spectroscopy. (United States)

    Biškup, Neven; Álvarez-Serrano, Inmaculada; Veiga, Maria; Rivera-Calzada, Alberto; Garcia-Hernandez, Mar; Pennycook, Stephen J; Varela, Maria


    In this work we report a study of the chemical and structural order of the double perovskite compound Sr 2-x Gd x MnTiO6 for compositions x=0, 0.25, 0.5, 0.75, and 1. A noticeable disorder at the B-site in the Mn and Ti sublattice is detected at the atomic scale by electron energy-loss spectroscopy for all x values, resulting in Mn-rich and Ti-rich regions. For x ≥ 0.75, the cubic unit cell doubles and lowers its symmetry because of structural rearrangements associated with a giant ferroelectric displacement of the perovskite B-site cation. We discuss this finding in the light of the large electroresistance observed in Sr 2-x Gd x MnTiO6, x ≥ 0.75.

  2. Removal of organic pollutants by surfactant modified zeolite: comparison between ionizable phenolic compounds and non-ionizable organic compounds. (United States)

    Xie, Jie; Meng, Wenna; Wu, Deyi; Zhang, Zhenjia; Kong, Hainan


    The aim of this study was to examine the adsorption capability and mechanism of hexadecyltrimethylammonium modified zeolite, which was synthesized from coal fly ash, for the removal of ionizable phenolic compounds (phenol, p-chlorophenol and bisphenol A, with different pK(a)) and non-ionizable organic compounds (aniline, nitrobenzene, and naphthalene, with different hydrophobicity). The obtained zeolite was identified as type Na-P1 (Na(6)Al(6)Si(10)O(32)·12H(2)O, JCPDS code 39-0219), which is classified into the gismondine group with a pore size of 3.1 Å × 4.5 Å [100] and 2.8 Å × 4.8 Å [101]. The adsorption of the two kinds of organic compounds was due to loaded surfactant bilayer because modified zeolite showed great ability for the removal of organic chemicals while little adsorption by zeolite was observed. The isotherm data of ionizable compounds fitted well to the Langmuir model but those of non-ionizable chemicals followed a linear equation. Uptake of ionizable compounds depended greatly on pH, increasing at alkaline pH conditions. In contrary, adsorption of non-ionizable chemicals was essentially the same at all pH levels studied. The adsorption of both kinds of organic compounds correlated well to k(ow) value, suggesting that more hydrophobic organic contaminants are more easily retained by modified zeolite. Based on the different adsorption behavior, the uptake of non-ionizable pollutants was thought to be a single partitioning process into the surfactant bilayer. For ionizable compounds, however, interaction of the phenol group(s) with the positively charged "head" of surfactant additionally functions.

  3. Growth of AlGaSb Compound Semiconductors on GaAs Substrate by Metalorganic Chemical Vapour Deposition

    Directory of Open Access Journals (Sweden)

    A. H. Ramelan


    Full Text Available Epitaxial AlxGa1-xSb layers on GaAs substrate have been grown by atmospheric pressure metalorganic chemical vapour deposition using TMAl, TMGa, and TMSb. We report the effect of V/III flux ratio and growth temperature on growth rate, surface morphology, electrical properties, and composition analysis. A growth rate activation energy of 0.73 eV was found. For layers grown on GaAs at 580∘C and 600∘C with a V/III ratio of 3 a high quality surface morphology is typical, with a mirror-like surface and good composition control. It was found that a suitable growth temperature and V/III flux ratio was beneficial for producing good AlGaSb layers. Undoped AlGaSb grown at 580∘C with a V/III flux ratio of 3 at the rate of 3.5 μm/hour shows p-type conductivity with smooth surface morphology and its hole mobility and carrier concentration are equal to 237 cm2/V.s and 4.6 × 1017 cm-3, respectively, at 77 K. The net hole concentration of unintentionally doped AlGaSb was found to be significantly decreased with the increased of aluminium concentration. All samples investigated show oxide layers (Al2O3, Sb2O3, and Ga2O5 on their surfaces. In particular the percentage of aluminium-oxide was very high compared with a small percentage of AlSb. Carbon content on the surface was also very high.

  4. Metal-Element Compounds of Titanium, Zirconium, and Hafnium as Pyrotechnic Fuels (United States)


    1-11 1 METAL-ELEMENT COMPOUNDS OF TITANIUM, ZIRCONIUM , AND HAFNIUM AS PYROTECHNIC FUELS Anthony P. Shaw,* Rajendra K. Sadangi, Jay C...have started to explore the pyrotechnic properties of other inorganic compounds, particularly those of titanium, zirconium , and hafnium. The...The group 4 metals—titanium, zirconium , and hafnium—are potent pyrotechnic fuels. However, the metals themselves are often pyrophoric as fine

  5. New therapeutic approaches by using microorganism-derived compounds. (United States)

    Amedei, A; D'Elios, M M


    The role of natural products as a source for remedies has been recognized since ancient times. Despite major scientific and technological progress in combinatorial chemistry, drugs derived from natural product still make an enormous contribution to drug discovery today. Nature is an attractive source of new therapeutic candidate compounds since a tremendous chemical diversity is found in millions of species of plants, animals, marine organisms and microorganisms. Microorganisms such as bacteria and fungi have been invaluable to discover drugs and lead compounds. These microorganisms produce a large variety of antimicrobial agents which have evolved to give their hosts an advantage over their competitors in the microbiological world. The screening of microorganisms became highly popular after the discovery of penicillin but in recent years the list of antibacterial agents (bacteria- or fungi-derived) has increased considerably with the arrival of cephalosporins, tetracyclines, aminoglycosides, rifamycins, and chloramphenicol. Although most of the drugs derived from microorganisms are used in antibacterial therapy, some microbial metabolites have provided lead compounds in other fields of medicine. For example: the fungal metabolite lovastatin, which was the lead compound for a series of drugs that lower cholesterol levels, the ciclosporin (fungal metabolite) currently used to suppress the immune response after transplantation operations and sirolimus- a bacterium-derived macrolide- used in the treatment of some cancers. The aim of this review is to analyze the current uses and the future applications in therapeutic treatments of microorganism-derived products (MdPs) and discuss the results obtained in the some clinical trials.

  6. Production of the rare ginsenosides compound K, compound Y, and compound Mc by a thermostable beta-glycosidase from Sulfolobus acidocaldarius. (United States)

    Noh, Kyeong-Hwan; Oh, Deok-Kun


    The rare ginsenosides compound K, compound Y, and compound Mc were produced from the major ginsenosides Rb(1), Rb(2), Rc, and Rd by a thermostable beta-glycosidase from Sulfolobus acidocaldarius via three pathways: Rb(1)-->Rd-->compound K, Rb(2)-->compound Y-->compound K, and Rc-->compound Mc. Each of the ginsenosides was identified by high-performance liquid chromatography using standards and liquid chromatography-mass spectrometry based on their molecular weights. The catalytic efficiency of the enzyme for ginsenosides followed the order Rb(1) (4.8)>Rc (4.5)>Rd (1.0)>Rb(2) (0.77 mM(-1) min(-1)). The enzyme converted 1 mg/ml reagent-grade Rb(1), Rb(2), and Rc to 0.53 mg/ml compound K, 0.56 mg/ml compound Y, and 0.70 mg/ml compound Mc, respectively, at pH 5.5 and 85 degrees C after 180 min, corresponding to mole conversion yields of 94, 80, and 100% (mol/mol), respectively. The enzyme converted the major ginsenosides Rb(1), Rb(2), Rc, and Rd in 10% (w/v) ginseng root extract to the rare ginsenosides with a mole yield of 99% after 24 h. These results suggest that beta-glycosidase from S. acidocaldarius can be used to produce compound K, compound Y, and compound Mc.

  7. Estimate of consumption of phenolic compounds by Brazilian population

    Directory of Open Access Journals (Sweden)

    Vanesa Gesser Corrêa


    Full Text Available OBJECTIVE: Estimate the intake of phenolic compounds by the Brazilian population. METHODS: To estimate the average per capita food consumption, micro data from the National Dietary Survey and from the Household Budget Survey from 2008 to 2009 was analyzed. The phenolic content in food was estimated from the base of Phenol-Explorer. It was chosen according to compatibility and variety of food items and usual method of preparation. RESULTS: The Brazilian population consumed, on average, 460.15 mg/day of total phenolic compounds, derived mainly from beverages (48.9%, especially coffee and legumes (19.5%. Since this analysis of classes of phenolics it was possible to observe an intake of 314 mg/day of phenolic acids, 138.92 mg/day of flavonoids and 7.16 mg/ day of other kinds of phenolics. Regarding the variables studied this present study shows that those men who live in the countryside and in the northeastern region of the country had a higher consumption of phenolic compounds. Besides, consumption was higher by adults and the elderly, the medium income classes, the population with incomplete and complete primary education and those with adequate nutrition and also overweight status. CONCLUSION: The intake of phenolic compounds can be considered low, especially where consumption of fruit and vegetables is insufficient. We can conclude that coffee and black beans were the best contributors to phenolic intake.

  8. Investigating the antiplasmodial activity of primary sulfonamide compounds identified in open source malaria data

    Directory of Open Access Journals (Sweden)

    Gillian M. Fisher


    Full Text Available In the past decade there has been a significant reduction in deaths due to malaria, in part due to the success of the gold standard antimalarial treatment - artemisinin combination therapies (ACTs. However the potential threat of ACT failure and the lack of a broadly effective malaria vaccine are driving efforts to discover new chemical entities (NCEs to target this disease. The primary sulfonamide (PS moiety is a component of several clinical drugs, including those for treatment of kidney disease, glaucoma and epilepsy, however this chemotype has not yet been exploited for malaria. In this study 31 PS compounds sourced from the GlaxoSmithKline (GSK Tres Cantos antimalarial set (TCAMS were investigated for their ability to selectively inhibit the in vitro growth of Plasmodium falciparum asexual stage malaria parasites. Of these, 14 compounds were found to have submicromolar activity (IC50 0.16–0.89 μM and a modest selectivity index (SI for the parasite versus human cells (SI > 12 to >43. As the PS moiety is known to inhibit carbonic anhydrase (CA enzymes from many organisms, the PS compounds were assessed for recombinant P. falciparum CA (PfCA mediated inhibition of CO2 hydration. The PfCA inhibition activity did not correlate with antiplasmodial potency. Furthermore, no significant difference in IC50 was observed for P. falciparum versus P. knowlesi (P > 0.05, a Plasmodium species that is not known to contain an annotated PfCA gene. Together these data suggest that the asexual intraerythrocytic stage antiplasmodial activity of the PS compounds examined in this study is likely unrelated to PfCA inhibition.

  9. Investigating the antiplasmodial activity of primary sulfonamide compounds identified in open source malaria data. (United States)

    Fisher, Gillian M; Bua, Silvia; Del Prete, Sonia; Arnold, Megan S J; Capasso, Clemente; Supuran, Claudiu T; Andrews, Katherine T; Poulsen, Sally-Ann


    In the past decade there has been a significant reduction in deaths due to malaria, in part due to the success of the gold standard antimalarial treatment - artemisinin combination therapies (ACTs). However the potential threat of ACT failure and the lack of a broadly effective malaria vaccine are driving efforts to discover new chemical entities (NCEs) to target this disease. The primary sulfonamide (PS) moiety is a component of several clinical drugs, including those for treatment of kidney disease, glaucoma and epilepsy, however this chemotype has not yet been exploited for malaria. In this study 31 PS compounds sourced from the GlaxoSmithKline (GSK) Tres Cantos antimalarial set (TCAMS) were investigated for their ability to selectively inhibit the in vitro growth of Plasmodium falciparum asexual stage malaria parasites. Of these, 14 compounds were found to have submicromolar activity (IC50 0.16-0.89 μM) and a modest selectivity index (SI) for the parasite versus human cells (SI > 12 to >43). As the PS moiety is known to inhibit carbonic anhydrase (CA) enzymes from many organisms, the PS compounds were assessed for recombinant P. falciparum CA (PfCA) mediated inhibition of CO2 hydration. The PfCA inhibition activity did not correlate with antiplasmodial potency. Furthermore, no significant difference in IC50 was observed for P. falciparum versus P. knowlesi (P > 0.05), a Plasmodium species that is not known to contain an annotated PfCA gene. Together these data suggest that the asexual intraerythrocytic stage antiplasmodial activity of the PS compounds examined in this study is likely unrelated to PfCA inhibition.

  10. Comparison of the neurotoxicities between volatile organic compounds and fragrant organic compounds on human neuroblastoma SK-N-SH cells and primary cultured rat neurons

    Directory of Open Access Journals (Sweden)

    Yasue Yamada


    Full Text Available These are many volatile organic compounds (VOCs that are synthesized, produced from petroleum or derived from natural compounds, mostly plants. Fragrant and volatile organic compounds from plants have been used as food additives, medicines and aromatherapy. Several clinical and pathological studies have shown that chronic abuse of VOCs, mainly toluene, causes several neuropsychiatric disorders. Little is known about the mechanisms of neurotoxicity of the solvents. n-Octanal, nonanal, and 2-ethyl-1-hexanol, which are used catalyzers or intermediates of chemical reactions, are released into the environment. Essential oils have the functions of self-defense, sterilization, and antibiosis in plants. When volatile organic compounds enter the body, there is the possibility that they will pass through the blood–brain barrier (BBB and affect the central nervous system (CNS. However, the direct effects of volatile organic compounds on neural function and their toxicities are still unclear. We compared the toxicities of n-octanal, nonanal and 2-ethyl-1-hexanol with those of five naturally derived fragrant organic compounds (FOCs, linalool, cis-3-hexen-1-ol, isoamyl alcohol, n-propyl alcohol and n-phenethyl alcohol. MTT assay of human neuroblastoma SK-N-SH cells showed that the IC50 values of linalool, cis-3-hexen-1-ol, isoamyl alcohol, n-propyl alcohol and phenethyl alcohol were 1.33, 2.3, >5, >5, and 2.39 mM, respectively, and the IC50 values of toluene, n-octanal, nonanal and 2-ethyl-1-hexanol were 850, 37.2, 8.31 and 15.1 μM, respectively. FOCs showed lower toxicities than those of VOCs. These results indicate that FOCs are safer than other compounds.

  11. Organochlorine compounds and trace elements in fish tissue and bed sediments in the lower Snake River basin, Idaho and Oregon (United States)

    Clark, Gregory M.; Maret, Terry R.


    Fish-tissue and bed-sediment samples were collected to determine the occurrence and distribution of organochlorine compounds and trace elements in the lower Snake River Basin. Whole-body composite samples of suckers and carp from seven sites were analyzed for organochlorine compounds; liver samples were analyzed for trace elements. Fillets from selected sportfish were analyzed for organochlorine compounds and trace elements. Bed-sediment samples from three sites were analyzed for organochlorine compounds and trace elements. Twelve different organochlorine compounds were detected in 14 fish-tissue samples. All fish-tissue samples contained DDT or its metabolites. Concentrations of total DDT ranged from 11 micrograms per kilogram wet weight in fillets of yellow perch from C.J. Strike Reservoir to 3,633 micrograms per kilogram wet weight in a whole-body sample of carp from Brownlee Reservoir at Burnt River. Total DDT concentrations in whole-body samples of sucker and carp from the Snake River at C.J. Strike Reservoir, Snake River at Swan Falls, Snake River at Nyssa, and Brownlee Reservoir at Burnt River exceeded criteria established for the protection of fish-eating wildlife. Total PCB concentrations in a whole-body sample of carp from Brownlee Reservoir at Burnt River also exceeded fish-eating wildlife criteria. Concentrations of organochlorine compounds in whole-body samples, in general, were larger than concentrations in sportfish fillets. However, concentrations of dieldrin and total DDT in fillets of channel catfish from the Snake River at Nyssa and Brownlee Reservoir at Burnt River, and concentrations of total DDT in fillets of smallmouth bass and white crappie from Brownlee Reservoir at Burnt River exceeded a cancer risk screening value of 10-6 established by the U.S. Environmental Protection Agency. Concentrations of organochlorine compounds in bed sediment were smaller than concentrations in fish tissue. Concentrations of p,p'DDE, the only compound detected

  12. Chemical hydrogenation of La(Fe,Si) family of intermetallic compounds (United States)

    Wlodarczyk, P.; Polak, M.; Hawelek, L.; Kowalczyk, M.; Hreczka, M.; Kolano-Burian, A.


    In the present work, the chemical hydrogenation process of La(Fe,Si)13 compounds has been shown. It was found, that the La(Fe,Si) compound can be easily saturated with hydrogen by performing reaction with 0.6 M hydrochloric acid (HCl) for 2 h. After reaction, the heat treatment process is necessary to make hydrogenated powder homogenous. For the LaFe11.8Si1.2 micronized (induction up to 2T. The adiabatic temperature change is equal to 3 K in magnetic field change 0-1.7T at 335 K, while magnetic entropy change is equal 13 J/kg*K at 2T. The structural homogeneity of initial and hydrogenated powders was validated by powder X-ray diffraction method. The amount of hydrogen in the hydrogenated compounds was evaluated using thermogravimetry method (4 H atoms per formula unit LaFe11.8Si1.2).

  13. Optimization and application of atmospheric pressure chemical and photoionization hydrogen-deuterium exchange mass spectrometry for speciation of oxygen-containing compounds. (United States)

    Acter, Thamina; Kim, Donghwi; Ahmed, Arif; Jin, Jang Mi; Yim, Un Hyuk; Shim, Won Joon; Kim, Young Hwan; Kim, Sunghwan


    This paper presents a detailed investigation of the feasibility of optimized positive and negative atmospheric pressure chemical ionization (APCI) mass spectrometry (MS) and atmospheric pressure photoionization (APPI) MS coupled to hydrogen-deuterium exchange (HDX) for structural assignment of diverse oxygen-containing compounds. The important parameters for optimization of HDX MS were characterized. The optimized techniques employed in the positive and negative modes showed satisfactory HDX product ions for the model compounds when dichloromethane and toluene were employed as a co-solvent in APCI- and APPI-HDX, respectively. The evaluation of the mass spectra obtained from 38 oxygen-containing compounds demonstrated that the extent of the HDX of the ions was structure-dependent. The combination of information provided by different ionization techniques could be used for better speciation of oxygen-containing compounds. For example, (+) APPI-HDX is sensitive to compounds with alcohol, ketone, or aldehyde substituents, while (-) APPI-HDX is sensitive to compounds with carboxylic functional groups. In addition, the compounds with alcohol can be distinguished from other compounds by the presence of exchanged peaks. The combined information was applied to study chemical compositions of degraded oils. The HDX pattern, double bond equivalent (DBE) distribution, and previously reported oxidation products were combined to predict structures of the compounds produced from oxidation of oil. Overall, this study shows that APCI- and APPI-HDX MS are useful experimental techniques that can be applied for the structural analysis of oxygen-containing compounds.

  14. Molecular descriptor data explain market prices of a large commercial chemical compound library (United States)

    Polanski, Jaroslaw; Kucia, Urszula; Duszkiewicz, Roksana; Kurczyk, Agata; Magdziarz, Tomasz; Gasteiger, Johann


    The relationship between the structure and a property of a chemical compound is an essential concept in chemistry guiding, for example, drug design. Actually, however, we need economic considerations to fully understand the fate of drugs on the market. We are performing here for the first time the exploration of quantitative structure-economy relationships (QSER) for a large dataset of a commercial building block library of over 2.2 million chemicals. This investigation provided molecular statistics that shows that on average what we are paying for is the quantity of matter. On the other side, the influence of synthetic availability scores is also revealed. Finally, we are buying substances by looking at the molecular graphs or molecular formulas. Thus, those molecules that have a higher number of atoms look more attractive and are, on average, also more expensive. Our study shows how data binning could be used as an informative method when analyzing big data in chemistry.

  15. Molecular descriptor data explain market prices of a large commercial chemical compound library. (United States)

    Polanski, Jaroslaw; Kucia, Urszula; Duszkiewicz, Roksana; Kurczyk, Agata; Magdziarz, Tomasz; Gasteiger, Johann


    The relationship between the structure and a property of a chemical compound is an essential concept in chemistry guiding, for example, drug design. Actually, however, we need economic considerations to fully understand the fate of drugs on the market. We are performing here for the first time the exploration of quantitative structure-economy relationships (QSER) for a large dataset of a commercial building block library of over 2.2 million chemicals. This investigation provided molecular statistics that shows that on average what we are paying for is the quantity of matter. On the other side, the influence of synthetic availability scores is also revealed. Finally, we are buying substances by looking at the molecular graphs or molecular formulas. Thus, those molecules that have a higher number of atoms look more attractive and are, on average, also more expensive. Our study shows how data binning could be used as an informative method when analyzing big data in chemistry.

  16. ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions. (United States)

    Sushko, Iurii; Salmina, Elena; Potemkin, Vladimir A; Poda, Gennadiy; Tetko, Igor V


    The article presents a Web-based platform for collecting and storing toxicological structural alerts from literature and for virtual screening of chemical libraries to flag potentially toxic chemicals and compounds that can cause adverse side effects. An alert is uniquely identified by a SMARTS template, a toxicological endpoint, and a publication where the alert was described. Additionally, the system allows storing complementary information such as name, comments, and mechanism of action, as well as other data. Most importantly, the platform can be easily used for fast virtual screening of large chemical datasets, focused libraries, or newly designed compounds against the toxicological alerts, providing a detailed profile of the chemicals grouped by structural alerts and endpoints. Such a facility can be used for decision making regarding whether a compound should be tested experimentally, validated with available QSAR models, or eliminated from consideration altogether. The alert-based screening can also be helpful for an easier interpretation of more complex QSAR models. The system is publicly accessible and tightly integrated with the Online Chemical Modeling Environment (OCHEM, The system is open and expandable: any registered OCHEM user can introduce new alerts, browse, edit alerts introduced by other users, and virtually screen his/her data sets against all or selected alerts. The user sets being passed through the structural alerts can be used at OCHEM for other typical tasks: exporting in a wide variety of formats, development of QSAR models, additional filtering by other criteria, etc. The database already contains almost 600 structural alerts for such endpoints as mutagenicity, carcinogenicity, skin sensitization, compounds that undergo metabolic activation, and compounds that form reactive metabolites and, thus, can cause adverse reactions. The ToxAlerts platform is accessible on the Web at, and it is constantly

  17. Machine Learning of Molecular Electronic Properties in Chemical Compound Space

    CERN Document Server

    Montavon, Grégoire; Gobre, Vivekanand; Vazquez-Mayagoitia, Alvaro; Hansen, Katja; Tkatchenko, Alexandre; Müller, Klaus-Robert; von Lilienfeld, O Anatole


    The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning (ML) model, trained on a data base of \\textit{ab initio} calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity, and excitation energies. The ML model is based on a deep multi-task artificial neural network, exploiting underlying correlations between various molecular properties. The input is identical to \\emph{ab initio} methods, \\emph{i.e.} nucle...

  18. Biological and chemical investigation of Allium cepa L. response to selenium inorganic compounds. (United States)

    Michalska-Kacymirow, M; Kurek, E; Smolis, A; Wierzbicka, M; Bulska, E


    The aim of this study was to evaluate the biological and chemical response of Allium cepa L. exposed to inorganic selenium compounds. Besides the investigation of the total content of selenium as well as its chemical speciation, the Allium test was used to evaluate the growth of onion roots and mitotic activity in the roots' meristem. The total content of selenium was determined by inductively coupled plasma mass spectrometry (ICP MS). High-performance liquid chromatography (HPLC), coupled to ICP MS, was used for the selenium chemical speciation. Results indicated that A. cepa plants are able to biotransform inorganic selenium compounds into their organic derivatives, e.g., Se-methylselenocysteine from the Se(IV) inorganic precursor. Although the differences in the biotransformation of selenium are due mainly to the oxidation state of selenium, the experiment has also shown a fine effect of counter ions (H(+), Na(+), NH4 (+)) on the response of plants and on the specific metabolism of selenium.

  19. Calculation of photon attenuation coefficients of elements and compounds from approximate semi-analytical formulae

    Energy Technology Data Exchange (ETDEWEB)

    Roteta, M.; Baro, J.; Fernandez-Varea, J. M.; Salvat, F.


    The FORTRAN 77 code PHOTAC to compute photon attenuation coefficients of elements and compounds is described. The code is based on the semi analytical approximate atomic cross sections proposed by Baro et al. (1994). Photoelectric cross sections for coherent and incoherent scattering and for pair production are obtained as integrals of the corresponding differential cross sections. These integrals are evaluated, to a pre-selected accuracy, by using a 20-point Gauss adaptive integration algorithm. Calculated attenuation coefficients agree with recently compiled databases to within - 1%, in the energy range from 1 keV to 1 GeV. The complete source listing of the program PHOTAC is included. (Author) 14 refs.

  20. Extraction and Characterization of Chemical Compounds in Coelaenomenodera elaeidis (Coleoptera: Chrysomelidae) (United States)

    To elucidate the characterization of probable pheromone chemical compounds in Coelaenomenodera elaeidis Mlk., volatile samples were collected and subjected to gas chromatographic-mass spectrometric analyses. These compounds were contained in active fractions: Butylated hydroxytoluene (C15H24O); 4, 4...

  1. Prediction of bioactive compound pathways using chemical interaction and structural information. (United States)

    Cheng, Shiwen; Zhu, Changming; Chu, Chen; Huang, Tao; Kong, Xiangyin; Zhu, Liu Cun


    The functional screening of compounds is an important topic in chemistry and biomedicine that can uncover the essential properties of compounds and provide information concerning their correct use. In this study, we investigated the bioactive compounds reported in Selleckchem, which were assigned to 22 pathways. A computational method was proposed to identify the pathways of the bioactive compounds. Unlike most existing methods that only consider compound structural information, the proposed method adopted both the structural and interaction information from the compounds. The total accuracy achieved by our method was 61.79% based on jackknife analysis of a dataset of 1,832 bioactive compounds. Its performance was quite good compared with that of other machine learning algorithms (with total accuracies less than 46%). Finally, some of the false positives obtained by the method were analyzed to investigate the likelihood of compounds being annotated to new pathways.

  2. Syntheses and Structures of Two Copper Compounds Supported by Octamolybdate

    Institute of Scientific and Technical Information of China (English)

    CHEN Shu-Mei; LU Can-Zhong; CHEN Li-Juan; MENG Ze-Rong; ZHAO Zhen-Guo


    [{Cu(phen)(DMF)2}2(β-Mo8O26)] 1 (C36H44Cu2Mo8N8O30, Mr = 1963.39, phen =1,10-phenanthroline) and [CuⅠ(phen)2]2[{CuⅠ(phen) } 2Mo8O26] 2 (C72H48Cu4Mo8N12O26, Mr = 2518.90)under solvothermal condition, respectively. Both compounds 1 and 2 are structurally characterized by elemental analyses, IR and single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic system, space group P21/n, with a = 16.3347(13), b = 9.861(1), c = 17.2827(14) (A),β=99.099(4)°, V = 2748.8(3)(A)3, Z = 2, Dc = 2.372 g/cm3, F(000) = 1900 and μ = 2.614 mm-1. X-ray diffraction analysis reveals that compound 1 consists of discrete {[Cu(phen)(DMF)2]2(β-Mo8O26)}clusters constructed from β-[Mo8O26]4- subunits covalently bound to two [Cu(phen)(DMF)2]2-coordination groups. Compound 2 crystallizes in the monoclinic system, space group C2/c, with a =33.1401(9), b=16.4508(5), c=16.2622(4) (A), β=119.2460(10)°, V=7735.7(4)(A)3, Z=4, Dc=2.163 g/cm3, F(000)=4896 and μ=2.413 mm-1. X-ray diffraction analysis reveals that compound 2consists of a centrosymmetric β-octamolybdate-supported complex anion [{Cu(phen)}2Mo8O26] and two bis-phenanthroline Cu(Ⅰ) cations.

  3. Modulation of alternative splicing with chemical compounds in new therapeutics for human diseases. (United States)

    Ohe, Kenji; Hagiwara, Masatoshi


    Alternative splicing is a critical step where a limited number of human genes generate a complex and diverse proteome. Various diseases, including inherited diseases with abnormalities in the "genome code," have been found to result in an aberrant mis-spliced "transcript code" with correlation to the resulting phenotype. Chemical compound-based and nucleic acid-based strategies are trying to target this mis-spliced "transcript code". We will briefly mention about how to obtain splicing-modifying-compounds by high-throughput screening and overview of what is known about compounds that modify splicing pathways. The main focus will be on RNA-binding protein kinase inhibitors. In the main text, we will refer to diseases where splicing-modifying-compounds have been intensively investigated, with comparison to nucleic acid-based strategies. The information on their involvement in mis-splicing as well as nonsplicing events will be helpful in finding better compounds with less off-target effects for future implications in mis-splicing therapy.

  4. Synthesis of superheavy elements and dinuclear-system concept of compound-nucleus formation

    Energy Technology Data Exchange (ETDEWEB)

    Antonenko, N.V.; Adamian, G.G.; Cherepanov, E.A. [Joint Institute for Nuclear Research, Dubna (Russian Federation)] [and others


    Dinuclear system concept is applied to the analysis of reactions used for the synthesis of elements with Z = 110, 112, 114, and 116. The inner fusion barriers obtained for these reactions are in good agreement with the experimental estimations resulted from the excitation energies of compound nuclei. A model is suggested for the calculation of the competition between complete fusion and quasifission in reactions with heavy nuclei. The fusion rate through the inner fusion barrier in mass asymmetry is found by using the multidimensional Kramers-type stationary solution of the Fokker-Planck equation. The influence of dissipative effects on the dynamics of nuclear fusion is considered.

  5. Syntheses, characterization, and anti-cancer activities of pyridine-amide based compounds containing appended phenol or catechol groups

    Indian Academy of Sciences (India)

    Afsar Ali; Deepak Bansal; Nagendra K Kaushik; Neha Kaushik; Neha Kaushik; Eun Ha Choi; Rajeev Gupta


    Several pyridine-amide compounds appended with phenol/catechol groups are synthesized. These compounds consist of protected or deprotected phenol/catechol groups and offer pyridine, amide, and phenol/catechol functional groups. All compounds have been well-characterized by various spectroscopic methods, elemental analysis, thermal studies, and crystallography. The biological activities of all compounds were investigated while a few compounds significantly decreased the metabolic viability, growth and clonogenicity of T98G cells in dose dependent manner. Accumulation of ROS was observed in T98G cells, which displayed a compromised redox status as evident from increased cellular Caspase 3/7 activity and formation of micronuclei. The in silico pharmacokinetic studies suggest that all compounds have good bioavailability, water solubility and other drug-like parameters. A few compounds were identified as the lead molecules for future investigation due to their: (a) high activity against T98G brain, H-460 lung, and SNU-80 thyroid cancer cells; (b) low cytotoxicity in non-malignant HEK and MRC-5 cells; (c) low toxic risks based on in silico evaluation; (d) good theoretical oral bioavailability according to Lipinski ‘rule of five’ pharmacokinetic parameters; and (e) better drug-likeness and drug-score values.

  6. Identification of chlorinated solvents degradation zones in clay till by high resolution chemical, microbial and compound specific isotope analysis

    DEFF Research Database (Denmark)

    Damgaard, Ida; Bjerg, Poul Løgstrup; Bælum, Jacob;


    The degradation of chlorinated ethenes and ethanes in clay till was investigated at a contaminated site (Vadsby, Denmark) by high resolution sampling of intact cores combined with groundwater sampling. Over decades of contamination, bioactive zones with degradation of trichloroethene (TCE) and 1,...

  7. Biotransformation of endocrine disrupting compounds by selected phase I and phase II enzymes--formation of estrogenic and chemically reactive metabolites by cytochromes P450 and sulfotransferases. (United States)

    Reinen, J; Vermeulen, N P E


    The endocrine system is a major communication system in the body and is involved in maintenance of the reproductive system, fetal development, growth, maturation, energy production, and metabolism,. The endocrine system responds to the needs of an organism by secreting a wide variety of hormones that enable the body to maintain homeostasis, to respond to external stimuli, and to follow various developmental programs. This occurs through complex signalling cascades,with multiple sites at which the signals can be regulated. Endocrine disrupting compounds (EDCs) affect the endocrine system by simulating the action of the naturally produced hormones, by inhibiting the action of natural hormones, by changing the function and synthesis of hormone receptors, or by altering the synthesis, transport, metabolism, and elimination of hormones. It has been established that exposure to environmental EDCs is a risk factor for disruption of reproductive development and oncogenesis in both humans and wildlife. For accurate risk assessment of EDCs, the possibility of bioactivation through biotransformation processes needs to be included since neglecting these mechanisms may lead to undervaluation of adverse effects on human health caused by EDCs and/or their metabolites. This accurate risk assessment should include: (1) possibility of EDCs to be bioactivated into metabolites with enhanced endocrine disruption (ED) effects, and (2) possibility of EDCs to be biotransformed into reactive metabolites that may cause DNA damage. Here, we present an overview of different metabolic enzymes that are involved in the biotransformation of EDCs. In addition, we describe how biotransformation by Cytochromes P450 (CYPs), human estrogen sulfotransferase 1E1 (SULT1E1) and selected other phase II enzymes, can lead to the formation of bioactive metabolites. This review mainly focuses on CYP- and SULT-mediated bioactivation of estrogenic EDCs and summarizes our views on this topic while also showing

  8. Regularities of Formation of Ternary Intermetallic Compounds between One Transition Element and Two Non-transition Elements

    Institute of Scientific and Technical Information of China (English)


    The pattern recognition methods and a four-parameter model, based on extension of Miedema's cellular model of alloy phases, are used to study the regularities of formation of ternary compounds between one transition element (T) and two non-transition elements (N, N') (T-N-N'system). The influences of φ (electronegativity), 1/3(nws (valence electron density in Wagner-Seitz cell), R(Pauling's metallic radii) and Z (number of valence electrons in atom) on the formation of the ternary intermetallic compounds were investigated.

  9. Chemical evolution of volatile organic compounds in the outflow of the Mexico City Metropolitan area

    Energy Technology Data Exchange (ETDEWEB)

    Apel, E.; Springston, S.; Karl, T.; Emmons, L.; Flocke, F.; Hills, A. J.; Madronich, S.; Lee-Taylor, J.; Fried, A.; Weibring, P.; Walega, J.; Richter, D., Tie, X.; Mauldin, L.; Campos, T.; Sive, B.; Kleinman, L.; Springston, S., Zaveri, R.; deGouw, J.; Zheng, J.; Zhang, R.; Rudolph, J.; Junkermann, W.; Riemer, D. D.


    The volatile organic compound (VOC) distribution in the Mexico City Metropolitan Area (MCMA) and its evolution as it is uplifted and transported out of the MCMA basin was studied during the 2006 MILAGRO/MIRAGE-Mex field campaign. The results show that in the morning hours in the city center, the VOC distribution is dominated by non-methane hydrocarbons (NMHCs) but with a substantial contribution from oxygenated volatile organic compounds (OVOCs), predominantly from primary emissions. Alkanes account for a large part of the NMHC distribution in terms of mixing ratios. In terms of reactivity, NMHCs also dominate overall, especially in the morning hours. However, in the afternoon, as the boundary layer lifts and air is mixed and aged within the basin, the distribution changes as secondary products are formed. The WRF-Chem (Weather Research and Forecasting with Chemistry) model and MOZART (Model for Ozone and Related chemical Tracers) were able to reproduce the general features of the daytime cycle of the VOC OH reactivity distribution showing that NMHCs dominate the distribution except in the afternoon hours and that the VOC OH reactivity peaks in the early morning due to high morning emissions from the city into a shallow boundary layer. The WRF-Chem and MOZART models showed higher reactivity than the experimental data during the nighttime cycle, perhaps indicating problems with the modeled nighttime boundary layer height. In addition, a plume was studied in which air was advected out of the MCMA and intercepted downwind with the DOE G1 on 18 March and the NCAR C130 one day later on 19 March. A number of identical species measured aboard each aircraft gave insight into the chemical evolution of the plume as it aged and was transported as far as 1000 km downwind. Ozone and many OVOCs were photochemically produced in the plume. The WRF-Chem and MOZART models were used to examine the spatial and temporal extent of the 19 March plume and to help interpret the OH

  10. Chemical evolution of volatile organic compounds in the outflow of the Mexico City Metropolitan area

    Directory of Open Access Journals (Sweden)

    E. C. Apel


    Full Text Available The volatile organic compound (VOC distribution in the Mexico City Metropolitan Area (MCMA and its evolution as it is uplifted and transported out of the MCMA basin was studied during the 2006 MILAGRO/MIRAGE-Mex field campaign. The results show that in the morning hours in the city center, the VOC distribution is dominated by non-methane hydrocarbons (NMHCs but with a substantial contribution from oxygenated volatile organic compounds (OVOCs, predominantly from primary emissions. Alkanes account for a large part of the NMHC distribution in terms of mixing ratios. In terms of reactivity, NMHCs also dominate overall, especially in the morning hours. However, in the afternoon, as the boundary layer lifts and air is mixed and aged within the basin, the distribution changes as secondary products are formed. The WRF-Chem (Weather Research and Forecasting with Chemistry model and MOZART (Model for Ozone and Related chemical Tracers were able to approximate the observed MCMA daytime patterns and absolute values of the VOC OH reactivity. The MOZART model is also in agreement with observations showing that NMHCs dominate the reactivity distribution except in the afternoon hours. The WRF-Chem and MOZART models showed higher reactivity than the experimental data during the nighttime cycle, perhaps indicating problems with the modeled nighttime boundary layer height.

    A northeast transport event was studied in which air originating in the MCMA was intercepted aloft with the Department of Energy (DOE G1 on 18 March and downwind with the National Center for Atmospheric Research (NCAR C130 one day later on 19 March. A number of identical species measured aboard each aircraft gave insight into the chemical evolution of the plume as it aged and was transported as far as 1000 km downwind; ozone was shown to be photochemically produced in the plume. The WRF-Chem and MOZART models were used to examine the spatial extent and temporal evolution of the plume

  11. Chemical evolution of volatile organic compounds in the outflow of the Mexico City Metropolitan area

    Directory of Open Access Journals (Sweden)

    W. Junkermann


    Full Text Available The volatile organic compound (VOC distribution in the Mexico City Metropolitan Area (MCMA and its evolution as it is uplifted and transported out of the MCMA basin was studied during the 2006 MILAGRO/MIRAGE-Mex field campaign. The results show that in the morning hours in the city center, the VOC distribution is dominated by non-methane hydrocarbons (NMHCs but with a substantial contribution from oxygenated volatile organic compounds (OVOCs, predominantly from primary emissions. Alkanes account for a large part of the NMHC distribution in terms of mixing ratios. In terms of reactivity, NMHCs also dominate overall, especially in the morning hours. However, in the afternoon, as the boundary layer lifts and air is mixed and aged within the basin, the distribution changes as secondary products are formed. The WRF-Chem (Weather Research and Forecasting with Chemistry model and MOZART (Model for Ozone and Related chemical Tracers were able to reproduce the general features of the daytime cycle of the VOC OH reactivity distribution showing that NMHCs dominate the distribution except in the afternoon hours and that the VOC OH reactivity peaks in the early morning due to high morning emissions from the city into a shallow boundary layer. The WRF-Chem and MOZART models showed higher reactivity than the experimental data during the nighttime cycle, perhaps indicating problems with the modeled nighttime boundary layer height. In addition, a plume was studied in which air was advected out of the MCMA and intercepted downwind with the DOE G1 on 18~March and the NCAR C130 one day later on 19~March. A number of identical species measured aboard each aircraft gave insight into the chemical evolution of the plume as it aged and was transported as far as 1000 km downwind. Ozone and many OVOCs were photochemically produced in the plume. The WRF-Chem and MOZART models were used to examine the spatial and temporal extent of the 19~March plume and to help interpret

  12. Chemical evolution of volatile organic compounds in the outflow of the Mexico City Metropolitan area

    Energy Technology Data Exchange (ETDEWEB)

    Apel, Eric; Emmons, L.; Karl, Thomas G.; Flocke, Frank M.; Hills, A. J.; Madronich, Sasha; Lee-Taylor, J.; Fried, Alan; Weibring, P.; Walega, J.; Richter, Dirk; Tie, X.; Mauldin, L.; Campos, Teresa; Weinheimer, Andrew J.; Knapp, David; Sive, B.; Kleinman, Lawrence I.; Springston, S.; Zaveri, Rahul A.; Ortega, John V.; Voss, Paul B.; Blake, D. R.; Baker, Angela K.; Warneke, Carsten; Welsh-Bon, Daniel; de Gouw, Joost A.; Zheng, J.; Zhang, Renyi; Rudolph, Jochen; Junkermann, W.; Riemer, D.


    The volatile organic compound (VOC) distribution in the Mexico City Metropolitan Area (MCMA) and its evolution as it is uplifted and transported out of the MCMA basin was studied during the 2006 MILAGRO/MIRAGE-Mex field campaign. The results show that in the morning hours in the city center, the VOC distribution is dominated by non-methane hydrocarbons (NMHCs) but with a substantial contribution from oxygenated volatile organic compounds (OVOCs), predominantly from primary emissions. Alkanes account for a large part of the NMHC distribution in terms of mixing ratios. In terms of reactivity, NMHCs also dominate overall, especially in the morning hours. However, in the afternoon, as the boundary layer lifts and air is mixed and aged within the basin, the distribution changes as secondary products are formed. The WRF-Chem (Weather Research and Forecasting with Chemistry) model and MOZART (Model for Ozone and Related chemical Tracers) were able to reproduce the general features of the daytime cycle of the VOC OH reactivity distribution showing that NMHCs dominate the distribution except in the afternoon hours and that the VOC OH reactivity peaks in the early morning due to high morning emissions from the city into a shallow boundary layer. The WRF-Chem and MOZART models showed higher reactivity than the experimental data during the nighttime cycle, perhaps indicating problems with the modeled nighttime boundary layer height. In addition, a plume was studied in which air was advected out of the MCMA and intercepted downwind with the DOE G1 on March 18 and the NCAR C130 one day later on March 19. A number of identical species measured aboard each aircraft gave insight into the chemical evolution of the plume as it aged and was transported as far as 1000 km downwind. Ozone and many OVOCs were photochemically produced in the plume. The WRF-Chem and MOZART models were used to examine the spatial and temporal extent of the March 19 plume and to help interpret the OH

  13. Compound Semiconductor Radiation Detectors

    CERN Document Server

    Owens, Alan


    Although elemental semiconductors such as silicon and germanium are standard for energy dispersive spectroscopy in the laboratory, their use for an increasing range of applications is becoming marginalized by their physical limitations, namely the need for ancillary cooling, their modest stopping powers, and radiation intolerance. Compound semiconductors, on the other hand, encompass such a wide range of physical and electronic properties that they have become viable competitors in a number of applications. Compound Semiconductor Radiation Detectors is a consolidated source of information on all aspects of the use of compound semiconductors for radiation detection and measurement. Serious Competitors to Germanium and Silicon Radiation Detectors Wide-gap compound semiconductors offer the ability to operate in a range of hostile thermal and radiation environments while still maintaining sub-keV spectral resolution at X-ray wavelengths. Narrow-gap materials offer the potential of exceeding the spectral resolutio...

  14. Occupational asphyxiation by unknown compound(s): environmental and toxicological approach. (United States)

    Poli, D; Solarino, B; Di Vella, G; Tattoli, L; Strisciullo, G; Goldoni, M; Mutti, A; Gagliano-Candela, R


    During a routine truck-tank washing operation, five healthy workers were found motionless inside an empty tanker. Four of them died inside the tanker while the fifth died the following day in hospital. Since the true nature of the fatal compound(s) were not known, a rigorous environmental and toxicological approach supported by autopsy findings was essential to clarify the cause of death. Environmental results indicated that H(2)S fumes arising from the liquid sulfur previously shipped were responsible for the serial deaths, also confirmed by a simulation performed on two similar truck-tanks. These environmental findings were supported by toxicological analyses through the measurement of thiosulfate, one of the main H(2)S metabolites. Abnormal thiosulfate concentrations from 1.1 to 186.2 mg/kg were revealed in all post-mortem biological samples (blood, lung, liver, kidney, brain and fat). Finally, the cluster analysis performed on thiosulfate body distribution contributed to establishing the time of death according to the accident scene reconstruction. This report presents valuable findings in correctly identifying the cause of death in gas asphyxiation cases by unknown compound(s).

  15. Optical methods for creating delivery systems of chemical compounds to plant roots (United States)

    Kuznetsov, Pavel E.; Rogacheva, Svetlana M.; Arefeva, Oksana A.; Minin, Dmitryi V.; Tolmachev, Sergey A.; Kupadze, Machammad S.


    Spectrophotometric and fluorescence methods have been used for creation and investigation of various systems of target delivery of chemical compounds to roots of plants. The possibility of using liposomes, incrusted by polysaccharides of the external surface of nitrogen-fixing rizospheric bacteria Azospirillum brasilense SP 245, and nanoparticles incrusted by polysaccharides of wheat roots, as the named systems has been shown. The important role of polysaccharide-polysaccharide interaction in the adsorption processes of bacteria on wheat roots has been demonstrated.


    The computer program SPARC (SPARC Performs Automated Reasoning in Chemistry) has been under development for several years to estimate physical properties and chemical reactivity parameters of organic compounds strictly from molecular structure. SPARC uses computational algorithms...

  17. Cyanobacterium sp. host cell and vector for production of chemical compounds in Cyanobacterial cultures

    Energy Technology Data Exchange (ETDEWEB)

    Piven, Irina; Friedrich, Alexandra; Duhring, Ulf; Uliczka, Frank; Baier, Kerstin; Inaba, Masami; Shi, Tuo; Wang, Kui; Enke, Heike; Kramer, Dan


    A cyanobacterial host cell, Cyanobacterium sp., that harbors at least one recombinant gene for the production of a chemical compounds is provided, as well as vectors derived from an endogenous plasmid isolated from the cell.

  18. Cyanobacterium sp. host cell and vector for production of chemical compounds in cyanobacterial cultures (United States)

    Piven, Irina; Friedrich, Alexandra; Duhring, Ulf; Uliczka, Frank; Baier, Kerstin; Inaba, Masami; Shi, Tuo; Wang, Kui; Enke, Heike; Kramer, Dan


    A cyanobacterial host cell, Cyanobacterium sp., that harbors at least one recombinant gene for the production of a chemical compounds is provided, as well as vectors derived from an endogenous plasmid isolated from the cell.

  19. Magnesium compounds (United States)

    Kramer, D.A.


    Seawater and natural brines accounted for about 57 percent of magnesium compounds produced in the United States in 2011. Dead-burned magnesia was produced by Martin Marietta Magnesia Specialties LLC from well brines in Michigan. Caustic-calcined magnesia was recovered from seawater by Premier Magnesia LLC in Florida, from well brines in Michigan by Martin Marietta and from magnesite in Nevada by Premier Magnesia. Intrepid Potash Wendover LLC and Great Salt Lake Minerals Corp. recovered magnesium chloride brines from the Great Salt Lake in Utah. Magnesium hydroxide was produced from seawater by SPI Pharma Inc. in Delaware and Premier Magnesia in Florida, and by Martin Marietta from its brine operation in Michigan.

  20. Flavour Compounds in Fungi

    DEFF Research Database (Denmark)

    Ravasio, Davide Antonio

    Fungi produce a variety of volatile organic compounds (VOCs) during their primary or secondary metabolism and with a wide range of functions. The main focus of this research work has been put on flavour molecules that are produced during fermentation processes, mainly esters and alcohols derived...

  1. Development of a Wireless and Passive SAW-Based Chemical Sensor for Organophosphorous Compound Detection

    Directory of Open Access Journals (Sweden)

    Fang-Qian Xu


    Full Text Available A new wireless and passive surface acoustic wave (SAW-based chemical sensor for organophosphorous compound (OC detection is presented. A 434 MHz reflective delay line configuration composed by single phase unidirectional transducers (SPUDTs and three shorted reflectors was fabricated on YZ LiNbO3 piezoelectric substrate as the sensor element. A thin fluoroalcoholpolysiloxane (SXFA film acted as the sensitive interface deposited onto the SAW propagation path between the second and last reflectors of the SAW device. The first reflector was used for the temperature compensation utilizing the difference method. The adsorption between the SXFA and OC molecules modulates the SAW propagation, especially for the time delay of the SAW, hence, the phase shifts of the reflection peaks from the corresponding reflectors can be used to characterize the target OC. Prior to the sensor fabrication, the coupling of modes (COM and perturbation theory were utilized to predict the SAW device performance and the gas adsorption. Referring to a frequency-modulated continuous wave (FMCW-based reader unit, the developed SAW chemical sensor was wirelessly characterized in gas exposure experiments for dimethylmethylphosphonate (DMMP detection. Sensor performance parameters such as phase sensitivity, repeatability, linearity, and temperature compensation were evaluated experimentally.

  2. Deciphering potential chemical compounds of gaseous oxidized mercury in Florida, USA (United States)

    Huang, Jiaoyan; Miller, Matthieu B.; Edgerton, Eric; Sexauer Gustin, Mae


    The highest mercury (Hg) wet deposition in the United States of America (USA) occurs along the Gulf of Mexico, and in the southern and central Mississippi River Valley. Gaseous oxidized Hg (GOM) is thought to be a major contributor due to high water solubility and reactivity. Therefore, it is critical to understand concentrations, potential for wet and dry deposition, and GOM compounds present in the air. Concentrations and dry-deposition fluxes of GOM were measured and calculated for Naval Air Station Pensacola Outlying Landing Field (OLF) in Florida using data collected by a Tekran® 2537/1130/1135, the University of Nevada Reno Reactive Mercury Active System (UNRRMAS) with cation exchange and nylon membranes, and the Aerohead samplers that use cation-exchange membranes to determine dry deposition. Relationships with Tekran®-derived data must be interpreted with caution, since the GOM concentrations measured are biased low depending on the chemical compounds in air and interferences with water vapor and ozone.Criteria air pollutants were concurrently measured. This allowed for comparison and better understanding of GOM.In addition to other methods previously applied at OLF, use of the UNRRMAS provided a platform for determination of the chemical compounds of GOM in the air. Results from nylon membranes with thermal desorption analyses indicated seven GOM compounds in this area, including HgBr2, HgCl2, HgO, Hg-nitrogen and sulfur compounds, and two unknown compounds. This indicates that the site is influenced by different gaseous phase reactions and sources. Using back-trajectory analysis during a high-GOM event related to high CO, but average SO2, indicated air parcels moved from the free troposphere and across Arkansas, Mississippi, and Alabama at low elevation (compounds. Overall, GOM chemistry indicates oxidation reactions with local mobile source pollutants and long-range transport.In order to develop methods to measure GOM concentrations and chemistry, and

  3. Novel Data Mining Methods for Virtual Screening of Biological Active Chemical Compounds

    KAUST Repository

    Soufan, Othman M.


    Drug discovery is a process that takes many years and hundreds of millions of dollars to reveal a confident conclusion about a specific treatment. Part of this sophisticated process is based on preliminary investigations to suggest a set of chemical compounds as candidate drugs for the treatment. Computational resources have been playing a significant role in this part through a step known as virtual screening. From a data mining perspective, availability of rich data resources is key in training prediction models. Yet, the difficulties imposed by big expansion in data and its dimensionality are inevitable. In this thesis, I address the main challenges that come when data mining techniques are used for virtual screening. In order to achieve an efficient virtual screening using data mining, I start by addressing the problem of feature selection and provide analysis of best ways to describe a chemical compound for an enhanced screening performance. High-throughput screening (HTS) assays data used for virtual screening are characterized by a great class imbalance. To handle this problem of class imbalance, I suggest using a novel algorithm called DRAMOTE to narrow down promising candidate chemicals aimed at interaction with specific molecular targets before they are experimentally evaluated. Existing works are mostly proposed for small-scale virtual screening based on making use of few thousands of interactions. Thus, I propose enabling large-scale (or big) virtual screening through learning millions of interaction while exploiting any relevant dependency for a better accuracy. A novel solution called DRABAL that incorporates structure learning of a Bayesian Network as a step to model dependency between the HTS assays, is showed to achieve significant improvements over existing state-of-the-art approaches.

  4. Synthesis of hydrides by interaction of intermetallic compounds with ammonia

    Energy Technology Data Exchange (ETDEWEB)

    Tarasov, Boris P., E-mail: [Institute of Problems of Chemical Physics of the Russian Academy of Sciences, Chernogolovka 142432 (Russian Federation); Fokin, Valentin N.; Fokina, Evelina E. [Institute of Problems of Chemical Physics of the Russian Academy of Sciences, Chernogolovka 142432 (Russian Federation); Yartys, Volodymyr A., E-mail: [Institute for Energy Technology, Kjeller NO 2027 (Norway); Department of Materials Science and Engineering, Norwegian University of Science and Technology, Trondheim NO 7491 (Norway)


    Highlights: • Interaction of the intermetallics A{sub 2}B, AB, AB{sub 2}, AB{sub 5} and A{sub 2}B{sub 17} with NH{sub 3} was studied. • The mechanism of interaction of the alloys with ammonia is temperature-dependent. • Hydrides, hydridonitrides, disproportionation products or metal–N–H compounds are formed. • NH{sub 4}Cl was used as an activator of the reaction between ammonia and intermetallics. • Interaction with ammonia results in the synthesis of the nanopowders. - Abstract: Interaction of intermetallic compounds with ammonia was studied as a processing route to synthesize hydrides and hydridonitrides of intermetallic compounds having various stoichiometries and types of crystal structures, including A{sub 2}B, AB, AB{sub 2}, AB{sub 5} and A{sub 2}B{sub 17} (A = Mg, Ti, Zr, Sc, Nd, Sm; B = transition metals, including Fe, Co, Ni, Ti and nontransition elements, Al and B). In presence of NH{sub 4}Cl used as an activator of the reaction between ammonia and intermetallic alloys, their interaction proceeds at rather mild P–T conditions, at temperatures 100–200 °C and at pressures of 0.6–0.8 MPa. The mechanism of interaction of the alloys with ammonia appears to be temperature-dependent and, following a rise of the interaction temperature, it leads to the formation of interstitial hydrides; interstitial hydridonitrides; disproportionation products (binary hydride; new intermetallic hydrides and binary nitrides) or new metal–nitrogen–hydrogen compounds like magnesium amide Mg(NH{sub 2}){sub 2}. The interaction results in the synthesis of the nanopowders where hydrogen and nitrogen atoms become incorporated into the crystal lattices of the intermetallic alloys. The nitrogenated materials have the smallest particle size, down to 40 nm, and a specific surface area close to 20 m{sup 2}/g.

  5. Analysis of the relationship between the structure and aromatic properties of chemical compounds. (United States)

    Debska, Barbara; Guzowska-Swider, Barbara


    This paper presents the results of research on the relationship between the structure and odour properties of a selection of chemical compounds. The research concerns five groups of esters, each with a different smell: almond, apricot, apple, pineapple and rose. The supposed relationship between the smell and certain selected attributes of each molecule was examined by various pattern recognition techniques using programs developed in the Department of Computer Chemistry at Rzeszów University of Technology.

  6. The quantum-chemical determination of group contributions to the thermodynamic properties of organophosphorus compounds (United States)

    Dorofeeva, O. V.; Ryzhova, O. N.; Moiseeva, N. F.


    The enthalpies of formation, entropies, and heat capacities of 95 organophosphorus derivatives calculated by nonempirical quantum-chemical methods were used to develop the additive method for estimating the thermodynamic properties of these compounds. 86 group contribution values were obtained for estimating the thermodynamic properties of diverse organic derivatives of phosphorus in the oxidation states 3 and 5 (three-and four-coordinate phosphorus atoms).

  7. Membrane rejection of nitrogen compounds (United States)

    Lee, S.; Lueptow, R. M.


    Rejection characteristics of nitrogen compounds were examined for reverse osmosis, nanofiltration, and low-pressure reverse osmosis membranes. The rejection of nitrogen compounds is explained by integrating experimental results with calculations using the extended Nernst-Planck model coupled with a steric hindrance model. The molecular weight and chemical structure of nitrogen compounds appear to be less important in determining rejection than electrostatic properties. The rejection is greatest when the Donnan potential exceeds 0.05 V or when the ratio of the solute radius to the pore radius is greater than 0.8. The transport of solute in the pore is dominated by diffusion, although convective transport is significant for organic nitrogen compounds. Electromigration contributes negligibly to the overall solute transport in the membrane. Urea, a small organic compound, has lower rejection than ionic compounds such as ammonium, nitrate, and nitrite, indicating the critical role of electrostatic interaction in rejection. This suggests that better treatment efficiency for organic nitrogen compounds can be obtained after ammonification of urea.

  8. Salinity effect on nutritional value, chemical composition and bioactive compounds content of Cichorium spinosum L. (United States)

    Petropoulos, Spyridon A; Levizou, Efi; Ntatsi, Georgia; Fernandes, Ângela; Petrotos, Konstantinos; Akoumianakis, Konstantinos; Barros, Lillian; Ferreira, Isabel C F R


    Soil salinization is an increasing problem for many areas throughout the world that renders prohibitive vegetables and crop production in general. In the present study, Cichorium spinosum L. plants were grown under saline conditions in order to evaluate chemical composition and bioactive compounds content of their leaves. Salinity increase resulted in significant changes of macro and micro-nutrients content (nutritional value, sugars, fatty acids, minerals, ascorbic acid and tocopherols), whereas the concentration of phenolic compounds was not significantly affected. Chicoric and 5-O-caffeoylquinic acid were the most abundant phenolic acids. In contrast, antioxidant activity and mineral composition were beneficially affected by mid-to-high and high salinity levels. In conclusion, C. spinosum can be cultivated under saline conditions without compromising the quality of the final product, especially in semi-arid areas where irrigation water is scarce and/or of low quality due to high content of NaCl (coastal areas or areas where underground water is saline).

  9. Advances in induced resistance by natural compounds: towards new options for woody crop protection

    Directory of Open Access Journals (Sweden)

    Eugenio Llorens

    Full Text Available ABSTRACT: The activation of defensive responses of plants is a promising tool for controlling pests in conventional agriculture. Over the last few years, several compounds have been studied to protect crops from pests, without displaying direct toxicity for pathogenic organisms. These compounds have the ability to induce a priming state on the plants that results in resistance (or tolerance against subsequent infection by a pathogen. In terms of molecular response, induced plant defense involves a broad number of physical and biochemical changes such as callose deposition or phenolic compounds, activation of salicylic and/or jasmonic acid pathways or synthesis of defense-related enzymes. Despite the large number of studies performed to ascertain the physiological and biochemical basis of induced resistance, only a few resistance-activating compounds have been studied as a real alternative to classic means of control and the studies geared towards incorporating induced resistance into disease management programs are relatively rare. The incorporation of natural resistance inducer in pest management programs of woody crops, alone or in combination with classical methods, could be a reliable method for reducing the amount of chemical residues in the environment. In this review, we discuss the current knowledge of induced resistance in woody crops, focusing on the mode of action of compounds authorized for conventional agriculture. We conclude by discussing the environmental and economic advantages of applying resistance inducers to conventional agriculture with special emphasis on natural compounds.

  10. Removal of organic pollutants by surfactant modified zeolite: Comparison between ionizable phenolic compounds and non-ionizable organic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Jie; Meng, Wenna [School of Environmental Science and Engineering, Shanghai Jiao Tong University, No. 800, Dongchuan Rd., Shanghai 200240 (China); Wu, Deyi, E-mail: [School of Environmental Science and Engineering, Shanghai Jiao Tong University, No. 800, Dongchuan Rd., Shanghai 200240 (China); Zhang, Zhenjia; Kong, Hainan [School of Environmental Science and Engineering, Shanghai Jiao Tong University, No. 800, Dongchuan Rd., Shanghai 200240 (China)


    Highlights: Black-Right-Pointing-Pointer Surfactant modified zeolite could greatly retain organic pollutants. Black-Right-Pointing-Pointer Uptake of organic compounds was due to the loaded surfactant. Black-Right-Pointing-Pointer k{sub ow} is crucial for the uptake of both ionizable and non-ionizable organic solutes. Black-Right-Pointing-Pointer pK{sub a} is another factor affecting adsorption process of ionizable organic pollutants. Black-Right-Pointing-Pointer Adsorption mechanisms of the two kinds of organic pollutants were proposed. - Abstract: The aim of this study was to examine the adsorption capability and mechanism of hexadecyltrimethylammonium modified zeolite, which was synthesized from coal fly ash, for the removal of ionizable phenolic compounds (phenol, p-chlorophenol and bisphenol A, with different pK{sub a}) and non-ionizable organic compounds (aniline, nitrobenzene, and naphthalene, with different hydrophobicity). The obtained zeolite was identified as type Na-P1 (Na{sub 6}Al{sub 6}Si{sub 10}O{sub 32}{center_dot}12H{sub 2}O, JCPDS code 39-0219), which is classified into the gismondine group with a pore size of 3.1 Angstrom-Sign Multiplication-Sign 4.5 Angstrom-Sign [1 0 0] and 2.8 Angstrom-Sign Multiplication-Sign 4.8 Angstrom-Sign [1 0 1]. The adsorption of the two kinds of organic compounds was due to loaded surfactant bilayer because modified zeolite showed great ability for the removal of organic chemicals while little adsorption by zeolite was observed. The isotherm data of ionizable compounds fitted well to the Langmuir model but those of non-ionizable chemicals followed a linear equation. Uptake of ionizable compounds depended greatly on pH, increasing at alkaline pH conditions. In contrary, adsorption of non-ionizable chemicals was essentially the same at all pH levels studied. The adsorption of both kinds of organic compounds correlated well to k{sub ow} value, suggesting that more hydrophobic organic contaminants are more easily retained

  11. Unified explanation of chemical ordering, the Slater-Pauling rule, and half-metallicity in full Heusler compounds (United States)

    Faleev, Sergey V.; Ferrante, Yari; Jeong, Jaewoo; Samant, Mahesh G.; Jones, Barbara; Parkin, Stuart S. P.


    In the present work we developed an orbital coupling model for cubic full Heusler compounds that provides a unified set of rules that account for the chemical ordering, magnetic moment, and composition of the most promising candidates for half-metallicity. The origin and limitations of the rules are clearly described. To the best of our knowledge all of the several dozen half-metallic Heusler compounds known in the literature that follow the Mt=Nt-24 or Mt=Nt-28 generalized Slater-Pauling behavior satisfy the derived half-metallicity rule. Calculations performed by using density functional theory—performed for 259 compounds—confirm the validity of our model and derived rules for broad classes of Heusler compounds.

  12. Solvent Extraction of Chemical Attribution Signature Compounds from Painted Wall Board: Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Wahl, Jon H.; Colburn, Heather A.


    This report summarizes work that developed a robust solvent extraction procedure for recovery of chemical attribution signature (CAS) compound dimethyl methyl phosphonate (DMMP) (as well as diethyl methyl phosphonate (DEMP), diethyl methyl phosphonothioate (DEMPT), and diisopropyl methyl phosphonate (DIMP)) from painted wall board (PWB), which was selected previously as the exposed media by the chemical attribution scientific working group (CASWG). An accelerated solvent extraction approach was examined to determine the most effective method of extraction from PWB. Three different solvent systems were examined, which varied in solvent strength and polarity (i.e., 1:1 dichloromethane : acetone,100% methanol, and 1% isopropanol in pentane) with a 1:1 methylene chloride : acetone mixture having the most robust and consistent extraction for four original target organophosphorus compounds. The optimum extraction solvent was determined based on the extraction efficiency of the target analytes from spiked painted wallboard as determined by gas chromatography x gas chromatography mass spectrometry (GCxGC-MS) analysis of the extract. An average extraction efficiency of approximately 60% was obtained for these four compounds. The extraction approach was further demonstrated by extracting and detecting the chemical impurities present in neat DMMP that was vapor-deposited onto painted wallboard tickets.

  13. Spectral imaging of chemical compounds using multivariate optically enhanced filters integrated with InGaAs VGA cameras (United States)

    Priore, Ryan J.; Jacksen, Niels


    Infrared hyperspectral imagers (HSI) have been fielded for the detection of hazardous chemical and biological compounds, tag detection (friend versus foe detection) and other defense critical sensing missions over the last two decades. Low Size/Weight/Power/Cost (SWaPc) methods of identification of chemical compounds spectroscopy has been a long term goal for hand held applications. We describe a new HSI concept for low cost / high performance InGaAs SWIR camera chemical identification for military, security, industrial and commercial end user applications. Multivariate Optical Elements (MOEs) are thin-film devices that encode a broadband, spectroscopic pattern allowing a simple broadband detector to generate a highly sensitive and specific detection for a target analyte. MOEs can be matched 1:1 to a discrete analyte or class prediction. Additionally, MOE filter sets are capable of sensing an orthogonal projection of the original sparse spectroscopic space enabling a small set of MOEs to discriminate a multitude of target analytes. This paper identifies algorithms and broadband optical filter designs that have been demonstrated to identify chemical compounds using high performance InGaAs VGA detectors. It shows how some of the initial models have been reduced to simple spectral designs and tested to produce positive identification of such chemicals. We also are developing pixilated MOE compressed detection sensors for the detection of a multitude of chemical targets in challenging backgrounds/environments for both commercial and defense/security applications. This MOE based, real-time HSI sensor will exhibit superior sensitivity and specificity as compared to currently fielded HSI systems.

  14. Nonlinear chemical reaction between Na2S2O3 and Peroxide compound

    Institute of Scientific and Technical Information of China (English)

    高庆宇; 汪跃民; 王贵昌; 张松林; 臧雅茹; 赵学庄


    Kinetics of reaction between Na2S2O3 and peroxide compound ( H2O2 or Na2S2O8) in a batch reactor and in a continuous stirring tank reactor (CSTR) were studied.Steady oscillations in uncatalyzed reactions in a CSTR were first discovered.In Na2S2O3-H2O2-H2SO4 reaction system,Pt potential and pH of higher and lower flow rutes beyond oscillation flow rates were in around the same extreme values.The reaction catalyeed by Cu2+ corsist of the catalyzed oscillation process and the uncatalyzed osciliation one.On the basis of experiment,a reaction mechanism consisting of three stages was put forward.The three stages are H positive-feedback reactions,proton negative-feedba k (uncatalyzed negative-feedback and catalyzed negative-feedback) reactions and transitional reactions.The mechanism is able to explain reasonably the nonlinear chemical phenomena appearing in the thiosulfatc oxidation reaction by peroxide-compounds.

  15. Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups

    Directory of Open Access Journals (Sweden)

    Ricardo Infante-Castillo


    Full Text Available This work presents a new quantitative model to predict the heat of explosion of nitroaromatic compounds using the natural bond orbital (NBO charge and 15N NMR chemical shifts of the nitro groups (15NNitro as structural parameters. The values of the heat of explosion predicted for 21 nitroaromatic compounds using the model described here were compared with experimental data. The prediction ability of the model was assessed by the leave-one-out cross-validation method. The cross-validation results show that the model is significant and stable and that the predicted accuracy is within 0.146 MJ kg−1, with an overall root mean squared error of prediction (RMSEP below 0.183 MJ kg−1. Strong correlations were observed between the heat of explosion and the charges (R2 = 0.9533 and 15N NMR chemical shifts (R2 = 0.9531 of the studied compounds. In addition, the dependence of the heat of explosion on the presence of activating or deactivating groups of nitroaromatic explosives was analyzed. All calculations, including optimizations, NBO charges, and 15NNitro NMR chemical shifts analyses, were performed using density functional theory (DFT and a 6-311+G(2d,p basis set. Based on these results, this practical quantitative model can be used as a tool in the design and development of highly energetic materials (HEM based on nitroaromatic compounds.

  16. Selective Sorption of Dissolved Organic Carbon Compounds by Temperate Soils

    Energy Technology Data Exchange (ETDEWEB)

    Jagadamma, Sindhu [ORNL; Mayes, Melanie [ORNL; Phillips, Jana Randolph [ORNL


    Physico-chemical sorption of dissolved organic carbon (DOC) on soil minerals is one of the major processes of organic carbon (OC) stabilization in soils, especially in deeper layers. The attachment of C on soil solids is related to the reactivity of the soil minerals and the chemistry of the sorbate functional groups, but the sorption studies conducted without controlling microbial activity may overestimate the sorption potential of soil. This study was conducted to examine the sorptive characteristics of a diverse functional groups of simple OC compounds (D-glucose, L-alanine, oxalic acid, salicylic acid, and sinapyl alcohol) on temperate climate soil orders (Mollisols, Ultisols and Alfisols) with and without biological degradative processes. Equilibrium batch experiments were conducted using 0-100 mg C L-1 at a solid-solution ratio of 1:60 for 48 hrs and the sorption parameters were calculated by Langmuir model fitting. The amount of added compounds that remained in the solution phase was detected by high performance liquid chromatography (HPLC) and total organic C (TOC) analysis. Soil sterilization was performed by -irradiation technique and experiments were repeated to determine the contribution of microbial degradation to apparent sorption. Overall, Ultisols did not show a marked preference for apparent sorption of any of the model compounds, as indicated by a narrower range of maximum sorption capacity (Smax) of 173-527 mg kg soil-1 across compounds. Mollisols exhibited a strong preference for apparent sorption of oxalic acid (Smax of 5290 mg kg soil-1) and sinapyl alcohol (Smax of 2031 mg kg soil-1) over the other compounds. The propensity for sorption of oxalic acid is mainly attributed to the precipitation of insoluble Ca-oxalate due to the calcareous nature of most Mollisol subsoils and its preference for sinapyl alcohol could be linked to the polymerization of this lignin monomer on 2:2 mineral dominated soils. The reactivity of Alfisols to DOC was in

  17. Polymer Production by Plasma Polymerization of Oxygenated Organic Compounds

    Directory of Open Access Journals (Sweden)

    Antonio P. Nascimento Filho


    Full Text Available This work was aimed at producing new polymeric materials using oxygenated organic compounds as main reactants and plasma enhanced chemical vapor deposition (PECVD as a production technique. The films obtained were analyzed by profilometry, in order to determine the deposition rate, by Infrared Spectroscopy (FTIR to identify the species deposited and by contact angle measurements to determine the polarity of the surface. For the reactants used, namely ethanol, acetone and 2-propanol, the plasma deposition process was least efficient with ethanol followed by acetone and 2-propanol. With the latter, reproducible thin films were obtained with a high deposition rate (up to 400 Å/min. These films had a high amount of OH and could be wetted by common organic solvents, such as 2-propanol or acetone. The contact angle formed by drops of 2-propanol or acetone aqueous solution on the film produced from 2-propanol varied significantly with the concentration, from 0.9% to 50% by vol., indicating that the film is sensitive to polar solutions.

  18. The yjdF riboswitch candidate regulates gene expression by binding diverse azaaromatic compounds. (United States)

    Li, Sanshu; Hwang, Xue Ying; Stav, Shira; Breaker, Ronald R


    The yjdF motif RNA is an orphan riboswitch candidate that almost exclusively associates with the yjdF protein-coding gene in many bacteria. The function of the YjdF protein is unknown, which has made speculation regarding the natural ligand for this putative riboswitch unusually challenging. By using a structure-probing assay for ligand binding, we found that a surprisingly broad diversity of nitrogen-containing aromatic heterocycles, or "azaaromatics," trigger near-identical changes in the structures adopted by representative yjdF motif RNAs. Regions of the RNA that undergo ligand-induced structural modulation reside primarily in portions of the putative aptamer region that are highly conserved in nucleotide sequence, as is typical for riboswitches. Some azaaromatic molecules are bound by the RNA with nanomolar dissociation constants, and a subset of these ligands activate riboswitch-mediated gene expression in cells. Furthermore, genetic elements most commonly adjacent to the yjdF motif RNA or to the yjdF protein-coding region are homologous to protein regulators implicated in mitigating the toxic effects of diverse phenolic acids or polycyclic compounds. Although the precise type of natural ligand sensed by yjdF motif RNAs remains unknown, our findings suggest that this riboswitch class might serve as part of a genetic response system to toxic or signaling compounds with chemical structures similar to azaaromatics.


    Directory of Open Access Journals (Sweden)

    Dewi Yuliana


    Full Text Available Research have been conducted screening in silico chemical compound inhibitor α-glucosidase from plants dringo (Acorus calamus L based on the binding site (binding site are owned by some of the compounds obtained respectively from the inhibition of enzyme / receptor (docking using the program Argus Lab. Model of the enzyme α-glucosidase was obtained through the protein data bank with the code 1lwj in the donwload NCBI website. Models of chemical compounds contained in dringo (A. Calamus L obtained through the site Take out "jamu" Knapsack and made in the formula structures of 2D and 3D using the program ACD / Chemsketch. Docking results showed activity in the compound 1-ethenyl-1-methyl-2,4-at (prop-1-en-2-yl Cyclohexane with free energy - 8.04385 kcal / mol, and the compound Isocaespitol with a free energy - 8.28388 kcal / mol.

  20. The Connection between the Properties of Elements and Compounds; Mineralogical-Crystallochemical Classification of Elements


    Godovikov, Alexander A.; Hariya, Yu


    The described mineralogical-crystallochemical classification bears some similar features with geochemical classification of elements. This similarity emphasizes a greater importance in conforming the vast practical data on petrology. The present classification also bears some resemblance to the technical classification of elements by Berg (1929). The similarity seems logical since the mineralogical. crystallochemical classification of elements unites them on the basis of crystallochemical sim...

  1. Crystal chemical characterization of mullite-type aluminum borate compounds (United States)

    Hoffmann, K.; Hooper, T. J. N.; Zhao, H.; Kolb, U.; Murshed, M. M.; Fischer, M.; Lührs, H.; Nénert, G.; Kudějová, P.; Senyshyn, A.; Schneider, H.; Hanna, J. V.; Gesing, Th. M.; Fischer, R. X.


    Al-rich aluminum borates were prepared by different synthesis routes using various Al/B ratios, characterized by diffraction methods, spectroscopy and prompt gamma activation analysis. The 11B NMR data show a small amount of BO4 species in all samples. The chemical analysis indicates a trend in the Al/B ratio instead of a fixed composition. Both methods indicate a solid solution Al5-xB1+xO9 where Al is substituted by B in the range of 1-3%. The structure of B-rich Al4B2O9 (C2/m, a=1488 pm, b=553 pm, c=1502 pm, ß=90.6°), was re-investigated by electron diffraction methods, showing that structural details vary within a crystallite. In most of the domains the atoms are orderly distributed, showing no signal for the postulated channel oxygen atom O5. The absence of O5 is supported by density functional theory calculations. Other domains show a probable disordered configuration of O5 and O10, indicated by diffuse scattering along the b direction.

  2. Complementary use of molecular and element-specific mass spectrometry for identification of selenium compounds related to human selenium metabolism

    Energy Technology Data Exchange (ETDEWEB)

    Gammelgaard, Bente; Gabel-Jensen, Charlotte; Stuerup, Stefan; Hansen, Helle R. [University of Copenhagen, Department of Pharmaceutics and Analytical Chemistry, Faculty of Pharmaceutical Sciences, Copenhagen (Denmark)


    The aim of this paper is to give an overview of analytical data on the identification of selenium compounds in biological samples with relevance for selenium metabolism. Only studies applying the combination of element-specific inductively coupled plasma mass spectrometry as well as molecular electrospray mass spectrometry detection have been included. Hence, selenium compounds are only considered identified if molecular mass spectra obtained by analysis of the authentic biological sample have been provided. Selenium compounds identified in selenium-accumulating plants and yeast are included, as extracts from such plants and yeast have been widely used for examination of the cancer-preventive effect of selenium in cell lines, animal models and human intervention trials. Hence, these selenium compounds are available for absorption and further metabolism. Identification of selenium metabolites in simulated gastric and intestinal juice, intestinal epithelial tissue, liver and urine is described. Hence, selenium metabolites identified in relation to absorption, metabolism and excretion are included. (orig.)

  3. Chemical behavior of organic compounds in the interface ofwater/dual-cation organobentonite

    Institute of Scientific and Technical Information of China (English)


    The sorption behavior of polar or ionizable organiccompounds, such as p-nitrophenol, phenol and aniline, in thewater/organobentonite systems is investigated. Both adsorption andpartition occur to the sorption of organic compounds to dual-cationorganobentonites. The separate contributions of adsorption andpartition to the total sorption of organic compounds to dual-cationorganobentonites are analyzed mathematically in the first time. The factors to the contributions are also discussed. The results indicated that the contribution of adsorption and partition is related to the composition and ratio of dual-cation surfactants exchanging onto the bentonite. The sorption of organic compounds to dual-cation organobentonite is dominated by adsorption at low concentrations and by partition at high concentrations, making the organobentonites powerful sorbents for organic contaminants over wide range of concentrations.

  4. Compound odontoma

    Directory of Open Access Journals (Sweden)

    Monica Yadav


    Full Text Available Odontomas have been extensively reported in the dental literature, and the term refers to tumors of odontogenic origin. Though the exact etiology is still unknown, the postulated causes include: local trauma, infection, inheritance and genetic mutation. The majority of the lesions are asymptomatic; however, may be accompanied with pain and swelling as secondary complaints in some cases. Here, we report a case of a compound odontome in a 14 year old patient.

  5. Systematic mining of generally recognized as safe (GRAS) flavor chemicals for bioactive compounds. (United States)

    Martinez-Mayorga, Karina; Peppard, Terry L; López-Vallejo, Fabian; Yongye, Austin B; Medina-Franco, José L


    Bioactive food compounds can be both therapeutically and nutritionally relevant. Screening strategies are widely employed to identify bioactive compounds from edible plants. Flavor additives contained in the so-called FEMA GRAS (generally recognized as safe) list of approved flavoring ingredients is an additional source of potentially bioactive compounds. This work used the principles of molecular similarity to identify compounds with potential mood-modulating properties. The ability of certain GRAS molecules to inhibit histone deacetylase-1 (HDAC1), proposed as an important player in mood modulation, was assayed. Two GRAS chemicals were identified as HDAC1 inhibitors in the micromolar range, results similar to what was observed for the structurally related mood prescription drug valproic acid. Additional studies on bioavailability, toxicity at higher concentrations, and off-target effects are warranted. The methodology described in this work could be employed to identify potentially bioactive flavor chemicals present in the FEMA GRAS list.

  6. Inhibition of N-nitrosodiethylamine carcinogenesis in mice by naturally occurring organosulfur compounds and monoterpenes. (United States)

    Wattenberg, L W; Sparnins, V L; Barany, G


    Naturally occurring compounds belonging to two chemical groups were studied for their capacities to inhibit N-nitrosodiethylamine (NDEA)-induced carcinogenesis in female A/J mice. One group consists of organosulfur compounds found in Allium species, including garlic, onions, leeks, and shallots, and the other, two monoterpenes, i.e., D-limonene and D-carvone. In an initial experiment, in which organosulfur compounds were investigated, diallyl disulfide, allyl mercaptan, and allyl methyl disulfide were found to produce a marked inhibition of NDEA-induced neoplasia of the forestomach when the test compounds were administered p.o. 96 and 48 h prior to NDEA. The most potent was diallyl disulfide which reduced forestomach tumor formation by more than 90%. Pulmonary adenoma formation also was inhibited but to a considerably lesser extent, i.e., about 30%. In three additional experiments, test compounds were given p.o. either 15 min or 1 h prior to NDEA. Under these conditions diallyl disulfide and allyl mercaptan again inhibited forestomach tumor formation substantially, i.e., greater than 75%, and pulmonary adenoma formation marginally, i.e., less than 20%. In these experiments D-limonene and D-carvone were tested and reduced forestomach tumor formation by slightly over 60% and pulmonary adenoma formation by about 35%. The results of these studies provide evidence of an increasing diversity of naturally occurring compounds having the capacity to inhibit nitrosamine carcinogenesis.

  7. 钙对化学诱抗剂诱导番茄叶片酚类物质含量的影响%Effect of Calcium on Content of Phenolic Compounds Induced by Chemical Elicitors in Tomato Leaves

    Institute of Scientific and Technical Information of China (English)

    余朝阁; 周娜; 李天来; 刘志恒


    为探索钙对化学诱抗剂水杨酸(SA)、茉莉酸甲酯(MeJA)、β-氨基丁酸(BABA)和龙胆酸(GA)诱导番茄酚类物质积累的影响,在番茄6叶期用上述化学诱抗剂处理第3叶片,并分别喷施CaCl2、蒸馏水(H2O)、LaCl3和EGTA,然后测定各处理第3叶片(诱导叶)和第5叶片(非诱导叶)中酚类物质含量的变化。结果表明:(1)化学诱抗剂处理后,番茄诱导叶及其上位非诱导叶中酚类物质含量均升高;其中,SA、MeJA和GA处理后第2天,酚类物质含量迅速升高并达到高峰,而BABA处理后第1天酚类物质含量即达到高峰。(2)外源Ca2+显著促进诱抗剂对番茄叶片中酚类物质积累的诱导,4种诱抗剂与Ca2+共同处理,番茄叶片中酚类物质含量比相应诱抗剂单独处理高10%以上;而Ca2+螯合剂EGTA和质膜钙通道抑制剂LaCl3,则不同程度抑制这些诱抗剂诱导番茄叶片中酚类物质含量的提高。由此认为,钙对上述诱抗剂诱导番茄叶片中酚类物质的合成具有正调控作用。%In order to investigate the effect of calcium on synthesis of phenolic compounds induced by salicylic acid (SA), Methyl jasmonate (MeJA), β-aminobutyric acid (BABA) and gentisic acid (GA) in tomato, the 3rd leaf was treated with above chemicals in six-leaf stage. At the sametime, these plants were sprayed with CaCl2, distilled water, LaCl3 or EGTA respectively. And then, content of phenolic compounds in the 3rd (induced) and 5th (un-induced) leaves were assayed at different time after treatments. Results showed that:(1) Content of phenolic compounds both in induced and un-induced leaves increased after treatment with chemical elicitors. It reached the peak on the 2nd day after treated with SA, MeJA and GA or on the 1st day after treated with BABA. (2) Content of phenolic compounds induced by chemical elicitors was promoted by exterior Ca2+. Content of phenolic compounds in leaves treated with chemical elicitors

  8. Structural Representation of Organometallics and Coordination Compounds and a Recommended Representation by Use of Dashed Lines

    Directory of Open Access Journals (Sweden)

    Shu-Kun Lin


    Full Text Available By using broken lines to represent coordination interactions in organometallic and other coordinated compounds, we can draw structures satisfying the valencies of the atoms present. These broken lines should be used to replace many false single covalent bonds now used to depict organometallic and coordinated compounds. Chemical drawing software should not recognize such broken lines as single covalent bonds and they should be ignored. An example of confusing and erroneous structural representation of organometallics and coordination compounds is discussed.

  9. Potential Military Chemical/Biological Agents and Compounds (United States)


    are typical anticholinergic signs and symptoms: dry mouth, ileus , constipation, and urinary retention. Nausea and vomiting can occur. Dilated...s, used when bilary secretion is inadequate and for biliary colic. (Stedman’s Medical Dictionary) acidosis – A state characterized by actual or...Dictionary) ileus – Mechanical, dynamic, or adynamic obstruction of the bowel; may be accompanied by severe colicky pain, abdominal distention

  10. Representational deficit or processing effect? An electrophysiological study of noun-noun compound processing by very advanced L2 speakers of English

    Directory of Open Access Journals (Sweden)

    Cecile eDe Cat


    Full Text Available The processing of English noun-noun compounds (NNCs was investigated to identify the extent and nature of differences between the performance of native speakers of English and advanced Spanish and German non-native speakers of English. The study sought to establish whether the word order of the equivalent structure in the non-native speakers' mothertongue (L1 had an influence on their processing of NNCs in their second language (L2, and whether this influence was due to differences in grammatical representation (i.e. incomplete acquisition of the relevant structure or processing effects. Two mask-primed lexical decision experiments were conducted in which compounds were presented with their constituent nouns in licit versus reversed order. The first experiment used a speeded lexical decision task with reaction time registration, and the second a delayed lexical decision task with EEG registration. There were no significant group differences in accuracy in the licit word order condition, suggesting that the grammatical representation had been fully acquired by the non-native speakers. However, the Spanish speakers made slightly more errors with the reversed order and had longer response times, suggesting an L1 interference effect (as the reverse order matches the licit word order in Spanish. The EEG data, analysed with generalized additive mixed models, further supported this hypothesis. The EEG waveform of the non-native speakers was characterized by a slightly later onset N400 in the reversed constituent order. Compound frequency predicted the amplitude of the EEG signal for the licit word order for native speakers, but for the reversed constituent order for Spanish speakers - the licit order in their L1- supporting the hypothesis that Spanish speakers are affected by interferences from their L1.

  11. Volatile Organic Compounds (VOCs) (United States)

    ... Share Facebook Twitter Google+ Pinterest Contact Us Volatile Organic Compounds' Impact on Indoor Air Quality On this ... Exposure Standards or Guidelines Additional Resources Introduction Volatile organic compounds (VOCs) are emitted as gases from certain ...

  12. Chemical evolution and the preservation of organic compounds on Mars (United States)

    Kanavarioti, Anastassia; Mancinelli, Rocco L.


    Several lines of evidence suggest that the environment on early Mars and early Earth were very similar. Since life is abundant on Earth, it seems likely that conditions on early Earth were conducive to chemical evolution and the origin of life. The similarity between early Mars and early Earth encourages the hypothesis that chemical evolution might have also occurred on Mars, but that decreasing temperatures and the loss of its atmosphere brought the evolution to a halt. The possibility of finding on Mars remnants of organic material dating back to this early clement period is addressed.

  13. Quantitative global studies of reactomes and metabolomes using a vectorial representation of reactions and chemical compounds

    Directory of Open Access Journals (Sweden)

    Triviño Juan C


    Full Text Available Abstract Background Global studies of the protein repertories of organisms are providing important information on the characteristics of the protein space. Many of these studies entail classification of the protein repertory on the basis of structure and/or sequence similarities. The situation is different for metabolism. Because there is no good way of measuring similarities between chemical reactions, there is a barrier to the development of global classifications of "metabolic space" and subsequent studies comparable to those done for protein sequences and structures. Results In this work, we propose a vectorial representation of chemical reactions, which allows them to be compared and classified. In this representation, chemical compounds, reactions and pathways may be represented in the same vectorial space. We show that the representation of chemical compounds reflects their physicochemical properties and can be used for predictive purposes. We use the vectorial representations of reactions to perform a global classification of the reactome of the model organism E. coli. Conclusions We show that this unsupervised clustering results in groups of enzymes more coherent in biological terms than equivalent groupings obtained from the EC hierarchy. This hierarchical clustering produces an optimal set of 21 groups which we analyzed for their biological meaning.

  14. Psychoactive plants described in a Brazilian literary work and their chemical compounds. (United States)

    Otsuka, Rafaela Denise; Lago, João Henrique Ghilardi; Rossi, Lucia; Galduróz, José Carlos Fernandes; Rodrigues, Eliana


    Ethnopharmacological research investigates the plants and other medicinal and toxic substances utilized by different traditional populations. One approach in this field is a literature search of the available publications on medicinal plants. The purpose of the current study was to select plants with psychoactive effects described in a Brazilian literary work written by Pio Correa in 1926. Those mentioned plants were classified in accordance with their indications for use as stimulants and depressors of the central nervous system. For the phytochemical study herein, we researched these species via a database search, and all the obtained information was compiled into a new database to analyze possible correlations between the chemical compounds and the psychoactive categories. Of the 813 plants searched in the literary work, 104 presented chemical data in the scientific periodicals consulted. Seventy-five of them belong to the stimulant category, while 31 are depressors and two of them belong to both categories. Phenols and flavonoids were the main compounds observed in plants of both categories, though at different frequencies. Monoterpenes (29.9%) and sesquiterpenes (28.6%) were also observed in plants from the stimulant category, while 25.8% of plants from the depressor category were comprised of carotenoids and 22.6% of steroids. The main specific compounds were identified as ferulic acid, α-pinene, limonene, α-humulene and kaempferol among the stimulant plants. Otherwise, in depressor plants were characterized caffeic acid, kaempferol, quercetin, β-carotene, physalins and withanolides as specific compounds. The association between ethnopharmacological and chemotaxonomic data, as presented in this study, could support plant selection in further investigations by research groups whose studies focus on psychoactive plants as potential therapeutics.

  15. Chemical characterization of aromatic compounds in extra heavy gas oil by comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry. (United States)

    Avila, Bárbara M F; Pereira, Ricardo; Gomes, Alexandre O; Azevedo, Débora A


    Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry (GC×GC-TOFMS) was used for the characterization of aromatic compounds present in extra heavy gas oil (EHGO) from Brazil. Individual identification of EHGO compounds was successfully achieved in addition to group-type separation on the chromatographic plane. Many aromatic hydrocarbons, especially polycyclic aromatic hydrocarbons and sulfur compounds, were detected and identified, such as chrysenes, phenanthrenes, perylenes, benzonaphthothiophenes and alkylbenzonaphthothiophenes. In addition, triaromatic steroids, methyl-triaromatic steroids, tetrahydrochrysenes and tetraromatic pentacyclic compounds were present in the EHGO aromatic fractions. Considering the roof-tile effect observed for many of these compound classes and the high number of individual compounds identified, GC×GC-TOFMS is an excellent technique to characterize the molecular composition of the aromatic fraction from EHGO samples. Moreover, data processing allowed the quantification of aromatic compounds, in class and individually, using external standards. EHGO data were obtained in μgg(-1), e.g., benzo[a]pyrene were in the range 351 to 1164μgg(-1). Thus, GC×GC-TOFMS was successfully applied in EHGO quantitative analysis.

  16. Ecotoxicology of organofluorous compounds. (United States)

    Murphy, Margaret B; Loi, Eva I H; Kwok, Karen Y; Lam, Paul K S


    Organofluorous compounds have been developed for myriad purposes in a variety of fields, including manufacturing, industry, agriculture, and medicine. The widespread use and application of these compounds has led to increasing concern about their potential ecological toxicity, particularly because of the stability of the C-F bond, which can result in chemical persistence in the environment. This chapter reviews the chemical properties and ecotoxicology of four groups of organofluorous compounds: fluorinated refrigerants and propellants, per- and polyfluorinated compounds (PFCs), fluorinated pesticides, and fluoroquinolone antibiotics. These groups vary in their environmental fate and partitioning, but each raises concern in terms of ecological risk on both the regional and global scale, particularly those compounds with long environmental half-lives. Further research on the occurrence and toxicities of many of these compounds is needed for a more comprehensive understanding of their ecological effects.

  17. Preparation of symmetric and asymmetric aromatic azo compounds from aromatic amines or nitro compounds using supported gold catalysts. (United States)

    Grirrane, Abdessamad; Corma, Avelino; Garcia, Hermenegildo


    This protocol describes the aerobic oxidation of aromatic anilines to aromatic azo compounds using gold (Au) nanoparticles supported on TiO(2) as a catalyst. Yields above 98% are achieved under a few bars of oxygen pressure. It should be noted that the use of stoichiometric amounts of environmentally unfriendly reagents, e.g., transition metals and nitrites, commonly used in current syntheses of azo compounds, is avoided using this approach. The protocol is illustrated with the synthesis of parent azobenzene from aniline, and this reaction takes 22 h. Au on TiO(2) can also be used as a hydrogenation catalyst, making it possible to prepare azo compounds directly from nitroaromatics through a two-step (hydrogenation followed by aerobic oxidation), one-pot, one-catalyst reaction. In addition, the catalytic process is efficient for the synthesis of symmetric and a range of asymmetric aromatic azo compounds from the mixtures of two anilines substituted with electron-donor and electron-acceptor substituents.

  18. Compound odontoma associated with an unerupted and dilacerated maxillary primary central incisor in a young patient. (United States)

    Yeung, K H; Cheung, R C T; Tsang, M M H


    The occurrence of odontoma in the primary dentition is uncommon. There are very few reports of non-eruption of a dilacerated primary tooth in the literature. A rare case of compound odontoma in association with an unerupted dilacerated maxillary primary incisor in a young patient is reported. There was also a developing supernumerary tooth in the vicinity of the odontoma. The clinical features and management of these conditions are discussed. The relevant literature is reviewed. A possible causal relationship between odontoma and dilaceration is highlighted.

  19. Production of Bioactive Compounds by Bacillus subtilis against Sclerotium rolfsii

    Directory of Open Access Journals (Sweden)

    Nalisha, I.


    Full Text Available This study aims to investigate the characteristic of bioactive compound produced by Bacillus subtilis against Sclerotium rolfsii and the influence of additive supplements on the antagonistic activity of B. subtilis. The fact that B. subtilis produced an antifungal substance which has inhibitory effect on wide range of fungi, including S. rolfsii, is well known. To learn the effect of pH, temperature and light condition on the production of antifungal compound, B. subtilis was inoculated in Potato Dextrose Broth at various initial pH, temperatures and light conditions, respectively. This antagonist was found to produce antifungal compound that stable at 80C with 58.3 % inhibition on S. rolfsii. The activity was constant within a wide range of pH (3–11. However, treatment with pH11 lead to higher antifungal activity (31.57 % inhibition and it was also found to produce substance that can endure dark condition (46.24 % inhibition with fungicidal effect on S. rolfsii. A series of experiments also been carried out to enhance the antifungal production by supplementing different carbon source preparation into bacterial liquid culture. B. subtilis were grown in minimal medium containing 1 % of oil palm root, Ganoderma lucidum or chitin, respectively prior to bioassay. Crude culture from oil palm root supplemented culture shown significantly reduction in S. rolfsii growth compared to other carbon source crude culture or the antagonism alone, suggesting that this approach may provide improved biocontrol efficiency.

  20. Biodegradation of volatile organic compounds by five fungal species

    Energy Technology Data Exchange (ETDEWEB)

    Qi, B.; Moe, W.M. [Dept. of Civil and Environmental Engineering, Louisiana State Univ., Baton Rouge, LA (United States); Kinney, K.A. [Dept. of Civil Engineering, Univ. of Texas, Austin (United States)


    Five fungal species, Cladosporium resinae (ATCC 34066), Cladosporium sphaerospermum (ATCC 200384), Exophiala lecanii-corni (CBS 102400), Mucor rouxii (ATCC 44260), and Phanerochaete chrysosporium (ATCC 24725), were tested for their ability to degrade nine compounds commonly found in industrial off-gas emissions. Fungal cultures inoculated on ceramic support media were provided with volatile organic compounds (VOCs) via the vapor phase as their sole carbon and energy sources. Compounds tested included aromatic hydrocarbons (benzene, ethylbenzene, toluene, and styrene), ketones (methyl ethyl ketone, methyl isobutyl ketone, and methyl propyl ketone), and organic acids (n-butyl acetate, ethyl 3-ethoxypropionate). Experiments were conducted using three pH values ranging from 3.5 to 6.5. Fungal ability to degrade each VOC was determined by observing the presence or absence of visible growth on the ceramic support medium during a 30-day test period. Results indicate that E. lecanii-corni and C. sphaerospermum can readily utilize each of the nine VOCs as a sole carbon and energy source. P. chrysosporium was able to degrade all VOCs tested except for styrene under the conditions imposed. C. resinae was able to degrade both organic acids, all of the ketones, and some of the aromatic compounds (ethylbenzene and toluene); however, it was not able to grow utilizing benzene or styrene under the conditions tested. With the VOCs tested, M. rouxii produced visible growth only when supplied with n-butyl acetate or ethyl 3-ethoxypropionate. Maximum growth for most fungi was observed at a pH of approximately 5.0. The experimental protocol utilized in these studies is a useful tool for assessing the ability of different fungal species to degrade gas-phase VOCs under conditions expected in a biofilter application. (orig.)

  1. Synthesis and characterization of heterocyclic substituted fluoran compounds

    Directory of Open Access Journals (Sweden)



    Full Text Available New quinazolinone-substituted fluoran compounds were synthesized by reaction of keto acid, 2’-carboxy-2-hydroxy-4-N-pyrrolidinylbenzophenone with different quinazolinone derivatives in the presence of conc. sulphuric acid. All the synthesized fluoran compounds were characterized by spectroscopic methods (IR, 1H-NMR and UV–visible spectroscopy and elemental analysis. The fluoran compounds are colourless or nearly colourless and develop colour on contact with electron-accepting compounds.

  2. Organoberyllium compounds and their chemical reactions. XI. Synthesis of diacetylhydrobenzoins

    Energy Technology Data Exchange (ETDEWEB)

    Lapkin, I.I.; Sinani, S.V.


    The authors previously determined that the reaction of aromatic aldehydes with acylhaloberyllium in ethyl acetate lead to the formation of stilbene. In this same vein they have found that the final products of this reaction can include not only stilbenes but also diacetylhydrobenzoin and that the product is determined by the nature of the solvent. In this paper they determine that while ethyl acetate indeed leads to the stilbene the use of an ether--diethyl or diisopropyl--leads to diacetylhydrobenzoin. NMR spectroscopy is used to ascertain the structure of the product.

  3. Natural compounds with herbicidal activity

    Directory of Open Access Journals (Sweden)

    Pasquale Montemurro


    Full Text Available Research about phytotoxic activity of natural compounds could lead both to find new herbicidal active ingredients and to plan environmental friendly weed control strategies. Particularly, living organisms could be a source of compounds that are impossible, for their complexity, to synthesize artificially. More over, they could have alternative sites of action respect to the known chemical herbicides and, due to their origin, they should be more environmental safe. Many living organism, such as bacteria, fungi, insects, lichens and plants, are able to produce bioactive compounds. They generally are secondary metabolites or simply waste molecules. In this paper we make a review about these compounds, highlighting potential and constraints.

  4. Characterization of nickel and vanadium compounds in tar sand bitumen by petroporphyrin quantitation and size exclusion chromatography coupled with element specific detection

    Energy Technology Data Exchange (ETDEWEB)

    Reynolds, J.G.; Jones, E.L.; Bennett, J.A.; Biggs, W.R.


    Previously, we have examined the Ni and V in heavy crude oils, residua, and processed products by several metal speciation techniques to ascertain molecular structure and processing behavior. Two classes of metal compounds were found/--/metallopetroporphyrins and metallo-nonporphyrins/--/each having unique reactivity during processing. In efforts to better understand the binding of metals in the oil medium, we have now examined Ni and V in tar sand bitumens. The bitumen was solvent extracted from the sand matrix and was separated by column chromatography to quantitate petroporphyrin content. The petroporphyrin contents ranged from virtually none to over 36% of the total metals. Asphalt Ridge (Utah) has primarily Ni petroporphyrins; Big Clifty (Kentucky) and Athabasca (Canada) have primarily V petroporphyrins; Arroyo Grande and McKittrick (California) have roughly equal amounts of both types; and Sunnyside (Utah) has virtually none of either. Size characteristic profiles (SEC-HPLC-ICP) were generated for the extracted bitumens. The profiles are generally bimodal in shape and resemble several different specific heavy crude oils and residua. For examples, Arroyo Grande and McKittrick appear to be similar to Kern River (California) 650/degree/F+ residuum, while Athabasca resembles Morichal (Venezuela) 650/degree/F+ residuum. These results will be discussed in terms of generalized profile and petroporphyrin behavior. 23 refs., 3 figs., 3 tabs.

  5. Rescuing compound bioactivity in a secondary cell-based screening by using γ-cyclodextrin as a molecular carrier (United States)

    Claveria-Gimeno, Rafael; Vega, Sonia; Grazu, Valeria; de la Fuente, Jesús M; Lanas, Angel; Velazquez-Campoy, Adrian; Abian, Olga


    In vitro primary screening for identifying bioactive compounds (inhibitors, activators or pharmacological chaperones) against a protein target results in the discovery of lead compounds that must be tested in cell-based efficacy secondary screenings. Very often lead compounds do not succeed because of an apparent low potency in cell assays, despite an excellent performance in primary screening. Primary and secondary screenings differ significantly according to the conditions and challenges the compounds must overcome in order to interact with their intended target. Cellular internalization and intracellular metabolism are some of the difficulties the compounds must confront and different strategies can be envisaged for minimizing that problem. Using a novel screening procedure we have identified 15 compounds inhibiting the hepatitis C NS3 protease in an allosteric fashion. After characterizing biophysically the interaction with the target, some of the compounds were not able to inhibit viral replication in cell assays. In order to overcome this obstacle and potentially improve cellular internalization three of these compounds were complexed with γ-cyclodextrin. Two of them showed a five- and 16-fold activity increase, compared to their activity when delivered as free compounds in solution (while γ-cyclodextrin did not show antiviral activity by itself). The most remarkable result came from a third compound that showed no antiviral activity in cell assays when delivered free in solution, but its γ-cyclodextrin complex exhibited a 50% effective concentration of 5 μM. Thus, the antiviral activity of these compounds can be significantly improved, even completely rescued, using γ-cyclodextrin as carrier molecule. PMID:25834436

  6. Development of corresponding states model for estimation of the surface tension of chemical compounds

    DEFF Research Database (Denmark)

    Gharagheizi, Farhad; Eslamimanesh, Ali; Sattari, Mehdi;


    include critical temperature or temperature/critical volume/acentric factor/critical pressure/reduced temperature/reduced normal boiling point temperature/molecular weight of the compounds. Around 1,300 surface tension data of 118 random compounds are used for developing the first model (a four...

  7. Organic compounds as corrosion inhibitors for mild steel in acidic media: correlation between inhibition efficiency and chemical structure

    Energy Technology Data Exchange (ETDEWEB)

    Elias, Elizandra C.S.; Chrisman, Erika C.A.N. [Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, RJ (Brazil). Escola de Quimica


    The use of inhibitors for mild steels corrosion control which are in contact with aggressive environment is an accepted practice in acid treatment of oil-wells. Organic compounds have been studied to evaluate their corrosion inhibition potential. Film-forming corrosion inhibitors, commonly used to protect oil-field equipment, can be absorbed on the steel surface to give structurally ordered layers. Therefore, the electrons should act as an important role for this adsorption. Studies reveal that organic compounds show significant inhibition efficiency. For this purpose, their molecules should contain N, O and S heteroatoms in various functional groups, long hydrocarbon linear or branched radical and anion and cation active components. However, most of these compounds are not only expensive but also toxic to living beings. According to the 'Green Chemistry' rules, corrosion inhibitors based on organic compounds should be cheap, with low toxicity and have high inhibition efficiency. In this study, the effects of some organic compounds with different groups such as amide, ether, phenyldiamine, anime and aminophenol on the corrosion behavior of mild steel in acidic media have been investigated. The experimental data were obtained by gravimetric measurements. The results show that these compounds reveal a promising corrosion inhibition where phenyldiamine is the most efficient. The effect of molecular structure on the corrosion inhibition efficiency was investigated by semi-empirical quantum chemical calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, and LUMO-HOMO energy gap orbital density were calculated. The relations between the inhibition efficiency and some quantum parameters are discussed and correlations are proposed. The highest values for the HOMO densities were found in the vicinity nitrogen atom, indicating that it is the most probable adsorption center

  8. Synthesis of Intermetallic Compounds by Using Lithium Hudride

    Institute of Scientific and Technical Information of China (English)


    Intermetallic compounds of AB5 type are promising materials for M-H batteries. In this report we present the results about the influence of quality of interme tallic compounds prepared by a new method of synthesis on their electrochemical pr operties. The well-known intermetallic Ln1-xMxNi5-yMe y (Ln=La, Mm; M=Zr; Me=Mn, Ge, Sn, Al, Co+Sn, Co+Ge) compounds were synthe sized by using mixtures of oxides, chlorides and carbonates of metals by intera ction with lithium hydride at 700~1000 ℃. Prepared samples have the uniform mi crostructure with average dimension of particles about 20~30 μm. Electrochemical tests show that kinetic behaviour of compositions are satisfac tory under current up to 200 mA*g-1. These compositions require practical ly no activation and limiting values of the discharge capacity were reached at 2 ~3 cycle up to 300 mAh*g-1, which can be considered as most promising f or practice.

  9. Phenolic derivatives and other chemical compounds from Cochlospermum regium

    Directory of Open Access Journals (Sweden)

    Soraya Solon


    Full Text Available This study describes the chemical investigation of the ethyl acetate fraction obtained from the hydroethanolic extract of the xylopodium of Cochlospermum regium (Mart. & Schr. Pilger, which has been associated with antimicrobial activity. Phytochemical investigation produced seven phenol derivatives: ellagic acid, gallic acid, dihydrokaempferol, dihydrokaempferol-3-O-β-glucopyranoside, dihydrokaempferol-3-O-β-(6"-galloyl-glucopyranoside, pinoresinol, and excelsin. It also contained two triacylbenzenes, known as cochlospermines A and B. The hydroethanolic extract and its fractions exhibited antimicrobial activity (0.1 mg/mL against Staphylococcus aureus and Pseudomonas aeruginosa. Gallic acid showed activity against S. aureus. Dihydrokaempferol-3-O-β-(6"-galloyl-glucopyranoside is reported here for the first time in the literature.

  10. Reissert compound of bisbenzimidazole



    A Reissert compound of bisbenzimidazole can be formed by first reacting benzimidazole with an aliphatic diacid chloride to form bisbenzimidazole and then reacting the bisbenzimidazole with an aliphatic acid chloride and cyanide to form the Reissert compound thereof.

  11. [Acute axillary eczema caused by mercury compounds]. (United States)

    Ippen, H


    Not every axillary dermatitis is caused by an allergy against corresponding cosmetics (deodorants or anti-perspirants). This is shown in a 24-year-old man with an acute contact dermatitis in the left axilla. Sensitization probably developed against mercury salts due to the regular use of thermometers which were kept in a disinfecting solution containing phenylmercuric borate. The patient was in two hospitals for a check up before heart surgery and temperature was regularly measured in the left axilla. In both clincis phenylmercuric borate was used for desinfection of the thermometers. The sensitivity was proofed by positive patch tests.

  12. Study of nonvolatile degradation compounds produced by radiosterilization of cefotaxime (United States)

    Barbarin, N.; Tilquin, B.


    The effects of radiosterilization on the purity profile of cefotaxime were evaluated by a liquid chromatography-diode array method. Numerous new radiolytic compounds were detected in very small amount. They were quantified and it appeared that none was present above the level of 0.1% of the main compound and the total amount was only of 0.72%. Despite the low quantities present, some radiolytic compounds had UV spectra which could justify the apparition of a yellow coloration detected after irradiation. Others had UV spectra similar to that of cefotaxime, suggesting similarity in the molecular structures. Finally, some mechanisms of formation were proposed for four radiolytic compounds which were identified by mass spectrometry in a former study.

  13. Study of nonvolatile degradation compounds produced by radiosterilization of cefotaxime

    Energy Technology Data Exchange (ETDEWEB)

    Barbarin, N.; Tilquin, B. E-mail:


    The effects of radiosterilization on the purity profile of cefotaxime were evaluated by a liquid chromatography-diode array method. Numerous new radiolytic compounds were detected in very small amount. They were quantified and it appeared that none was present above the level of 0.1% of the main compound and the total amount was only of 0.72%. Despite the low quantities present, some radiolytic compounds had UV spectra which could justify the apparition of a yellow coloration detected after irradiation. Others had UV spectra similar to that of cefotaxime, suggesting similarity in the molecular structures. Finally, some mechanisms of formation were proposed for four radiolytic compounds which were identified by mass spectrometry in a former study. (author)

  14. Molecules and Models The molecular structures of main group element compounds

    CERN Document Server

    Haaland, Arne


    This book provides a systematic description of the molecular structures and bonding in simple compounds of the main group elements with particular emphasis on bond distances, bond energies and coordination geometries. The description includes the structures of hydrogen, halogen and methyl derivatives of the elements in each group, some of these molecules are ionic, some polar covalent. The survey of molecules whose structures conform to well-established trends is followed byrepresentative examples of molecules that do not conform. We also describe electron donor-acceptor and hydrogen bonded co

  15. Chemical characterization of bioactive compounds from the endophytic fungus Diaporthe helianthi isolated from Luehea divaricata

    Directory of Open Access Journals (Sweden)

    Vânia Specian


    Full Text Available Endophytic microorganisms, defined as fungi or bacteria that colonize the interior of plants without causing any immediate negative effects or damages, have reciprocal relationships with host plants. In some cases their presence is beneficial to the host due to the synthesis of bioactive compounds, among which several alcohols, esters, ketones and others that may react with other compounds and may be lethal to pathogenic microorganisms. Diaporthe helianthi (Phomopsis helianthi in its anamorphic phase is available worldwide, especially in Europe, Asia and America. Isolated in Europe as an agent of the sunflower stem cancer, it has also been endophytically isolated from tropical and temperate plants. A D. helianthi strain isolated from Luehea divaricata has been employed in current research. An investigation of the secondary metabolite from D. helianthi by CC and NMR of ¹H and 13C yielded the separation of 10 fractions and the identification of the phenolic compound 2(-4 hydroxyphenyl-ethanol (Tyrosol. Its antimicrobial reaction was tested and the ensuing antagonistic effects on the human pathogenic bacteria Enterococcus hirae, Escherichia coli, Micrococcus luteus, Salmonella typhi, Staphylococcus aureus, phytopathogenic Xanthomonas asc. phaseoli and phytopathogenic fungi were demonstrated. Results show that bioactive compounds and Tyrosol produced by D. helianthi have a biotechnological potential.

  16. Determination of cyanogenic compounds in edible plants by ion chromatography. (United States)

    Cho, Hye-Jeon; Do, Byung-Kyung; Shim, Soon-Mi; Kwon, Hoonjeong; Lee, Dong-Ha; Nah, Ahn-Hee; Choi, Youn-Ju; Lee, Sook-Yeon


    Cyanogenic glycosides are HCN-producing phytotoxins; HCN is a powerful and a rapidly acting poison. It is not difficult to find plants containing these compounds in the food supply and/or in medicinal herb collections. The objective of this study was to investigate the distribution of total cyanide in nine genera (Dolichos, Ginkgo, Hordeum, Linum, Phaseolus, Prunus, Phyllostachys, Phytolacca, and Portulaca) of edible plants and the effect of the processing on cyanide concentration. Total cyanide content was measured by ion chromatography following acid hydrolysis and distillation. Kernels of Prunus genus are used medicinally, but they possess the highest level of total cyanide of up to 2259.81 CN(-)/g dry weight. Trace amounts of cyanogenic compounds were detected in foodstuffs such as mungbeans and bamboo shoots. Currently, except for the WHO guideline for cassava, there is no global standard for the allowed amount of cyanogenic compounds in foodstuffs. However, our data emphasize the need for the guidelines if plants containing cyanogenic glycosidesare to be developed as dietary supplements.

  17. Plant-derived bioactive compounds produced by endophytic fungi. (United States)

    Zhao, J; Shan, T; Mou, Y; Zhou, L


    Plant endophytic fungi are an important and novel resource of natural bioactive compounds with their potential applications in agriculture, medicine and food industry. In the past two decades, many valuable bioactive compounds with antimicrobial, insecticidal, cytotoxic, and anticancer activities have been successfully discovered from endophytic fungi. During the long period of co-evolution, a friendly relationship was formed between each endophyte and its host plant. Some endophytes have the ability to produce the same or similar bioactive compounds as those originated from their host plants. This review mainly deals with the research progress on endophytic fungi for producing plant-derived bioactive compounds such as paclitaxel, podophyllotoxin, camptothecine, vinblastine, hypericin, and diosgenin. The relations between endophytic fungi and their host plants, biological activities and action mechanisms of these compounds from endophytic fungi, some available strategies for efficiently promoting production of these bioactive compounds, as well as their potential applications in the future will also be discussed. It is beneficial for us to better understand and take advantage of plant endophytic fungi.

  18. [Assessment of the relationship of properties of chemical compounds and their toxicity to a unified hygienic standardization for chemicals]. (United States)

    Trushkov, V F; Perminov, K A; Sapozhnikova, V V; Ignatova, O L


    The connection of thermodynamic properties and parameters of toxicity of chemical substances was determined. Obtained data are used for the evaluation of toxicity and hygienic rate setting of chemical compounds. The relationship between enthalpy and toxicity of chemical compounds has been established. Orthogonal planning of the experiment was carried out in the course of the investigations. Equation of unified hygienic rate setting in combined, complex, conjunct influence on the organism is presented. Prospects of determination of toxicity and methodology of unified hygienic rate setting in combined, complex, conjunct influence on the organism are presented

  19. Process for compound transformation

    KAUST Repository

    Basset, Jean-Marie


    Embodiments of the present disclosure provide for methods of using a catalytic system to chemically transform a compound (e.g., a hydrocarbon). In an embodiment, the method does not employ grafting the catalyst prior to catalysis. In particular, embodiments of the present disclosure provide for a process of hydrocarbon (e.g., C1 to C20 hydrocarbon) metathesis (e.g., alkane, olefin, or alkyne metathesis) transformation, where the process can be conducted without employing grafting prior to catalysis.

  20. Lipoxygenase regulation in vivo and in vitro by lipid compounds

    Directory of Open Access Journals (Sweden)

    Skaterna T. D.


    Full Text Available Lipoxygenases (LOs are known as one of the enzymes of lipid peroxidation. The majority of LOs are soluble enzymes and have affinity to membranes. The enzyme translocation from a cytosol to a membrane surface is one of the stages of regulation of the amount of LO catalysis products in the cell. A sorption to the membrane surface is described for most LOs from plant and animal sources. This review presents the data about regulation of the LO activity by the lipid compounds – both natural and chemically modified. Lipids might regulate the LO activity through: protein-lipid interactions of C2 domain with the membrane, changes in the enzyme affinity, the LOs translocation, allosteric regulation, increase in the selectivity towards substrates. The regulatory effect of active compound on the enzyme activity depends on the lipophilicity of effectors. Considering the LO activity it is necessary to take into account the enzyme microenvironment and its influence on the range of the LO products.

  1. Effect of chemical degradation on fluxes of reactive compounds – a study with a stochastic Lagrangian transport model

    Directory of Open Access Journals (Sweden)

    J. Rinne


    Full Text Available In the analyses of VOC fluxes measured above plant canopies, one usually assumes the flux above canopy to equal the exchange at the surface. Thus one assumes the chemical degradation to be much slower than the turbulent transport. We used a stochastic Lagrangian transport model in which the chemical degradation was described as first order decay in order to study the effect of the chemical degradation on above canopy fluxes of chemically reactive species. With the model we explored the sensitivity of the ratio of the above canopy flux to the surface emission on several parameters such as chemical lifetime of the compound, friction velocity, stability, and canopy density. Our results show that friction velocity and chemical lifetime affected the loss during transport the most. The canopy density had a significant effect if the chemically reactive compound was emitted from the forest floor. We used the results of the simulations together with oxidant data measured during HUMPPA-COPEC-2010 campaign at a Scots pine site to estimate the effect of the chemistry on fluxes of three typical biogenic VOCs, isoprene, α-pinene, and β-caryophyllene. Of these, the chemical degradation had a major effect on the fluxes of the most reactive species β-caryophyllene, while the fluxes of α-pinene were affected during nighttime. For these two compounds representing the mono- and sesquiterpenes groups, the effect of chemical degradation had also a significant diurnal cycle with the highest chemical loss at night. The different day and night time loss terms need to be accounted for, when measured fluxes of reactive compounds are used to reveal relations between primary emission and environmental parameters.

  2. Regularities of formation of ternary intermetallic compounds between two transition elements and one non-transition element

    Institute of Scientific and Technical Information of China (English)


    The pattern recognition methods and a four-parameter model, basedon extended Miedema's cellular model of alloy phases, are used to study the regularities of formation of ternary compounds between two transition elements (T,T′) and one non-transition element (N) (T-T′-N system). The criterion of formation can be expressed as some functions of Φ (electronegativity), n1/3ws (valence electron density in Wagner-Seitz cell), R (Pauling's metallic radii) and Z (number of valence electrons in atom).

  3. Chemistry of peroxide compounds (United States)

    Volnov, I. I.


    The history of Soviet research from 1866 to 1967 on peroxide compounds is reviewed. This research dealt mainly with peroxide kinetics, reactivity and characteristics, peroxide production processes, and more recently with superoxides and ozonides and emphasis on the higher oxides of group 1 and 2 elements. Solid state fluidized bed synthesis and production of high purity products based on the relative solubilities of the initial, intermediate, and final compounds and elements in liquid ammonia are discussed.

  4. Chemical compounds and toxicological assessments of drinking water stored in polyethylene terephthalate (PET) bottles: A source of controversy reviewed. (United States)

    Bach, Cristina; Dauchy, Xavier; Chagnon, Marie-Christine; Etienne, Serge


    A declaration of conformity according to European regulation No. 10/2011 is required to ensure the safety of plastic materials in contact with foodstuffs. This regulation established a positive list of substances that are authorized for use in plastic materials. Some compounds are subject to restrictions and/or specifications according to their toxicological data. Despite this, the analysis of PET reveals some non-intentionally added substances (NIAS) produced by authorized initial reactants and additives. Genotoxic and estrogenic activities in PET-bottled water have been reported. Chemical mixtures in bottled water have been suggested as the source of these toxicological effects. Furthermore, sample preparation techniques, such as solid-phase extraction (SPE), to extract estrogen-like compounds in bottled water are controversial. It has been suggested that inappropriate extraction methods and sample treatment may result in false-negative or positive responses when testing water extracts in bioassays. There is therefore a need to combine chemical analysis with bioassays to carry out hazard assessments. Formaldehyde, acetaldehyde and antimony are clearly related to migration from PET into water. However, several studies have shown other theoretically unexpected substances in bottled water. The origin of these compounds has not been clearly established (PET container, cap-sealing resins, background contamination, water processing steps, NIAS, recycled PET, etc.). Here, we surveyed toxicological studies on PET-bottled water and chemical compounds that may be present therein. Our literature review shows that contradictory results for PET-bottled water have been reported, and differences can be explained by the wide variety of analytical methods, bioassays and exposure conditions employed.

  5. Reaction of BH4- with [Mo2Cp2(mu-SMe)n] species to give tetrahydroborato, hydrido or dimetallaborane compounds: control of product by ancillary ligands. (United States)

    Cabon, Nolwenn; Petillon, Francois Y; Schollhammer, Philippe; Talarmin, Jean; Muir, Kenneth W


    The reaction of mono- or dichloro-dimolybdenum(III) complexes [Mo2Cp2(mu-SMe)2(mu-Cl)(mu-Y)] (Cp=eta5-C5H5; 1, Y=SMe; 2, Y=PPh2; 3, Y=Cl) with NaBH4 at room temperature gave in high yields tetrahydroborato (8), hydrido (9) or metallaborane (12) complexes depending on the ancillary ligands. The correct formulation of derivatives and has been unambigously determined by X-ray diffraction methods. That of the hydrido compound 9 has been established in solution by NMR analysis and confirmed by an X-ray study of the mu-azavinylidene derivative [Mo2Cp2(mu-SMe)2(mu-PPh2)(mu-N=CHMe)] (10) obtained from the insertion of acetonitrile into the Mo-H bond of 9. Reaction of NaBH4 with nitrile derivatives, [Mo2Cp2(mu-SMe)4-n(CH3CN)2n]n+(5, n=1; 6 n=2), afforded the tetrahydroborato compound 8, together with a mu-azavinylidene species [Mo2Cp2(mu-SMe)3(mu-N=CHMe)](14), when n=1, and the metallaborane complex 12, together with a mixed borohydrato-azavinylidene derivative [Mo2Cp2(mu-SMe)2(mu-BH4)(mu-N=CHMe)] (13), when n=2. The molecular structures of these complexes have been confirmed by X-ray analysis. Preparations of some of the starting complexes (3 and 4) are also described, as are the molecular structures of the precursors [Mo2Cp2(mu-SMe)2(mu-X)(mu-Y)] (1, X/Y=Cl/SMe; 2, X/Y=Cl/PPh2; 4, X/Y=SMe/PPh2).

  6. Evaluating the correlation between chemical and sensory compounds in Blaufränkisch and Cabernet Franc wines

    Directory of Open Access Journals (Sweden)

    Irina Balga


    Full Text Available The positive physiological effects of the bioactive compounds of red wines have been known for a long time. Besides that, the polyphenolic compounds of red wines represent one of the most important factors for oenology. With a special chemical analysis, we discover the relationship between chemical and sensory compounds. In this way, we explore which compounds influence sensory properties. The phenolic compounds are the quality attributes of the wine. The analysis of phenolic compounds was carried out in two red wines: Cabernet Franc and Blaufränkisch. The aim of this study was to analyse the chemical and organoleptic characteristics of these two wines and evaluate the connection between the two parameters. In addition, we also examined the influence of the polyphenolic content on sensory perception. The experiment was carried out in a cool climate wine region in Eger, Hungary, in vintage of 2008. We investigated the profile of phenolic contents in new and aged wines. Total polyphenolic content, anthocyanin, leucoanthocyanin and catechin were evaluated by spectrophotometer. Stilbenes were identified and quantified by high-performance liquid chromatography.

  7. Anthropogenic pressure in a Portuguese river: Endocrine-disrupting compounds, trace elements and nutrients. (United States)

    Ribeiro, Cláudia M R; Maia, Alexandra S; Ribeiro, Ana R; Couto, Cristina; Almeida, Agostinho A; Santos, Mariana; Tiritan, Maria E


    Natural organic compounds such as phytoestrogens and phytosterols found in various plants, as well as mycotoxins produced by fungi, can be found in aquatic environments. The aim of this study was to investigate the occurrence of three different classes of natural estrogenic compounds, i.e., phytoestrogens, phytosterols and mycotoxins, in estuarine water samples from the Ave River estuary. For that, water samples were collected at five sampling points distributed along the estuary at low tide, during 1 year, processed by solid-phase extraction (SPE) and analyzed by gas chromatography coupled to mass spectrometry (GC-MS). To correlate the presence of phytoestrogens and phytosterols in the estuarine water, local flora was collected on riverside. Trace elements content and physicochemical parameters such as nutrients and dissolved oxygen were also determined seasonally at each sampling point, to give insights for the evaluation of water quality and anthropogenic pressure. Both phytoestrogens and phytosterols showed a seasonal variation, with the highest values observed in spring and summer and the lowest in winter. Daidzein (DAID) was found up to 404.0 ng L(-1) in spring and coumestrol (COUM) was found up to 165.0 ng L(-1) in summer. The mycotoxin deoxynivalenol (DON) was ubiquitously determined with values ranging from 59.5 to 642.4 ng L(-1). Nutrients and metals distribution and concentration varied among sampling stations and seasons. This study revealed for the first time the presence of mycotoxins, various classes of phytoestrogens and stigmasterol (STG) in estuarine water from the Ave River (Portugal), and the evaluation of the water quality confirmed that this estuary is still highly impacted by anthropogenic activities.

  8. Clinical Study of Drug-resistant Pulmonary Tuberculosis Treated by Combination of Anti-Tuberculosis Chemicals and Compound Astragalus Capsule(复方黄芪胶囊)

    Institute of Scientific and Technical Information of China (English)

    姜艳; 李新; 于志勇; 尹红义; 韩玉庆


    Objective: To observe and evaluate the therapeutic effect of anti-tuberculosis (anti-TB) chemicals and Compound Astragalus Capsule (CAC) in combinedly treating drug resistant pulmonary tuberculosis (DR-TB). Methods: Ninety-two patients with DR-TB were equally randomized into the treated group (treated with combination therapy) and the control group (treated with anti-TB chemicals alone). The therapeutic course for both groups was 18 months. Therapeutic effects between the two groups were compared at the end of the therapeutic course. Sputum bacterial negative rate, focal absorption effective rate, cavity closing rate, 10-day symptom improving rate, the incidence of adverse reaction and 2-year bacteriological recurrence rate between the two groups were compared. Results: In the treated group, the sputum bacterial negative conversion rate was 84. 8%, focal absorption effective rate 91.3 %, cavity closing rate 58. 7 % and 10-day symptom improving rate 54.4%, while in the control group, the corresponding rates were 65.2%,73.9 %, 37. 0% and 26.1%, respectively. Comparison between the groups showed significant difference in all the parameters ( P<0.05, P<0.05, P<0.05 and P<0.01 ). The incidence of adverse reaction and 2year bacteriological recurrence rate in the treated group were 23.9 % and 2.6 % respectively, while those in the control group 50.0% and 16.7%, which were higher than the former group with significant difference ( P<0.01 and P<0.05, respectively). Conclusion: The therapeutic effect of combined treatment with antiTB and CAC is superior to that of treatment with anti-TB chemicals alone, and the Chinese herbal medicine showed an adverse reaction alleviating effect, which provides a new therapy for DR-TB, and therefore, it is worth spreading in clinical practice.

  9. Productive Second elements in nominal compounds: the matching of Englis and German

    Directory of Open Access Journals (Sweden)

    Otto Hietsch


    Full Text Available Amongst the treasured reminders of my postgraduate years in England, I cherish a sizable sheaf of manuscript pages, now yellow with age. They are in the hand of Sir William Craigie, that venerable pioneer of lexicographical study. The neat and delicate lines trace out the beginnings of a new venture. Sir William was making a record of the nominal compounds in Beowulf: they are arrayed under the banners of various headwords, each of which, as a glance will show, is a   s e c o n d element of composition. Alas, work on the project was never completed, nor are the present generation of Anglo-Saxonists aware of the particular line of argument Sir William had in mind when he set out to re-list the Beowulf compound vocabu­ lary.

  10. Prioritizing pesticide compounds for analytical methods development (United States)

    Norman, Julia E.; Kuivila, Kathryn M.; Nowell, Lisa H.


    compounds are high priority as new analytes. The objective for analytical methods development is to design an integrated analytical strategy that includes as many of the Tier 1 pesticide compounds as possible in a relatively few, cost-effective methods. More than 60 percent of the Tier 1 compounds are high priority because they are anticipated to be present at concentrations approaching levels that could be of concern to human health or aquatic life in surface water or groundwater. An additional 17 percent of Tier 1 compounds were frequently detected in monitoring studies, but either were not measured at levels potentially relevant to humans or aquatic organisms, or do not have benchmarks available with which to compare concentrations. The remaining 21 percent are pesticide degradates that were included because their parent pesticides were in Tier 1. Tier 1 pesticide compounds for water span all major pesticide use groups and a diverse range of chemical classes, with herbicides and their degradates composing half of compounds. Many of the high priority pesticide compounds also are in several national regulatory programs for water, including those that are regulated in drinking water by the U.S. Environmental Protection Agency under the Safe Drinking Water Act and those that are on the latest Contaminant Candidate List. For sediment, a total of 175 pesticide compounds were classified as Tier 1 and, thus, are high priority for inclusion in analytical methods available for monitoring and studies. More than 60 percent of these compounds are included in some USGS analytical method; however, some are spread across several research methods that are expensive to perform, and monitoring data are not extensive for many compounds. The remaining Tier 1 compounds for sediment are high priority as new analytes. The objective for analytical methods development for sediment is to enhance an existing analytical method that currently includes nearly half of the pesticide compounds in Tier 1


    Institute of Scientific and Technical Information of China (English)


    There is a cyclical aperture at a certain part of the fiberglass reinforced plastic compound pipeline with a stainless steel pipe as a liner, which becomes the weakness of the conduit. The field of stress and strain of the aperture was investigated using the nonliner finite element code Marc. The results of the finite element analysis showed that there were concentrations of stress and strain in the layer of stainless steel at the part of the pipeline where the aperture existed. The method to solve these problems was also discussed.

  12. Phenol-oxidizing enzyme expression in Lentinula edodes by the addition of sawdust extract, aromatic compounds, or copper in liquid culture media. (United States)

    Tanesaka, Eiji; Takeda, Hironori; Yoshida, Motonobu


    This study examined how the addition of a sawdust extract from Castanopsis cuspidata, several aromatic compounds, and copper affected the expression of a phenol-oxidizing enzyme in the white-rot basidiomycete, Lentinula edodes. Compared to liquid media that had not been supplemented with sawdust extract (MYPG), MYPG containing low (MYPG-S100) or high (MYPG-S500) concentrations of sawdust extract had a marked effect on the promotion of mycelial growth. No manganese peroxidase (MnP) production was observed in either MYPG or MYPG-S100 media until 35 days after inoculation. However, MnP production was enhanced by culture in MYPG-S500, with a marked increase observed suddenly at 14 days after inoculation. Northern blot analysis revealed that the transcription of the lemnp2 gene coding extracellular MnP was initially observed at detectable levels at day 10 after the initial inoculation of MYPG-S500, increasing gradually thereafter until days 22-25. However, laccase (Lcc) production was not observed in any of the media until 35 days after inoculation. Addition of 10 mM aromatic compounds - 1,2-benzenediol, 2-methoxyphenol, hydroquinone, and 4-anisidine--into the MYPG-S500 medium completely inhibited MnP production and did not enhance any Lcc production. While the addition of 1 or 2 mM Cu2+ (CuSO4 x 5H2O) to MYPG-S500 medium completely inhibited MnP production, this Cu2+ addition caused a marked increase in Lcc production at 17 and 6 days after the addition, respectively.

  13. Polar intermetallic compounds of the silicon and arsenic family elements and their ternary hydrides and fluorides

    Energy Technology Data Exchange (ETDEWEB)

    Leon-Escamilla, E.A.


    An investigation has been made on the effects of hydrogen and fluoride in the solid state chemistry of alkaline-earth and divalent rare-earth metal pnictide (Pn) and tetrelide (Tt) phases A{sub 5}(Pn,Tt,){sub 3}Z{sub x}, where A = Ca, Sr, Ba, Sm, Eu, Yb; Pn = As, Sb, Bi; Tt = Si, Ge, Sn, Pb and Z = H, F. Several trivalent rare-earth-metal pnictides, RE{sub 5}Pn{sub 3} (RE = Y, La, Gd, Tb, Dy, Ho, Er, Tm) and alkaline-earth-metal trielides, A{sub 5}Tr{sub 3}Z{sub x} (Tr = Ga, In, Tl) have been included in an effort to complete observed structural trends. Two main experimental techniques were followed throughout this work, (a) reactions in absence of hydrogen or under continuous high vacuum, and (b) reactions with binary metal hydrides, AH{sub x}, in closed containers. The results demonstrate that all the phases reported with the {beta}-Yb{sub 5}Sb{sub 3}-type structure in the A{sub 5}Pn{sub 3} systems are hydrogen-stabilized compounds. Reactions in absence of hydrogen lead to compounds with the Mn{sub 5}Si{sub 3}-type structure. The structure type {beta}-Yb{sub 5}Sb{sub 3} (= Ca{sub 5}SB{sub 3}F) was found to be characteristic of ternary systems and inaccurately associated with phases that form in the Y{sub 5}Bi{sub 3}-type. A new series of isomorphous Zintl compounds with the Ca{sub 16}Sb{sub 11}-type structure were prepared and studied as well. All the alkaline-earth-metal tetrelides, A{sub 5}Tt{sub 3}, that crystallize in the Cr{sub 5}B{sub 3}-type structure can be interstitially derivatized by hydrogen or fluoride. Binary and ternary compounds were characterized by Guinier powder patterns, single crystal X-ray and powder neutron diffraction techniques. In an effort to establish property-structure relationships, electrical resistivity and magnetic measurements were performed on selected systems, and the results were explained in terms of the Zintl concepts, aided by extended Hueckel band calculations.

  14. Determination of organic compounds in landfill leachates treated by Fenton-Adsorption. (United States)

    Ramírez-Sosa, Dorian R; Castillo-Borges, Elba R; Méndez-Novelo, Roger I; Sauri-Riancho, María R; Barceló-Quintal, Manuel; Marrufo-Gómez, José M


    The objective of this study was to identify the organic compounds removed from the leachate when treated with Fenton-Adsorption by gas chromatography coupled to mass spectrometry (GC-MS) in order to identify toxic compounds that could be harmful for the environment or human health. The physicochemical characterization of the raw leachate was carried out before and after the Fenton-Adsorption process. The effluent from each stage of this process was characterized: pH, Biological Oxygen Demand (BOD(5)), Chemical Oxygen Demand (COD), Total Organic Carbon (TOC), Total Carbon (TC), Inorganic Carbon (IC), Total Solids (TS), Total Suspended Solids (TSS) and Color. The organic compounds were determined by GC-MS. The removal of COD and color reached over 99% in compliance with the Mexican Standard NOM-001-SEMARNAT-1996, which establishes the maximum permissible limits for contaminants present in wastewater discharges to water and national goods. The chromatographic analysis from the Fenton-Adsorption effluent proved that this treatment removed more than 98% of the organic compounds present in the initial sample. The mono (2-ethylhexyl) ester 1,2-benzenedicarboxylic acid persisted, although it is not considered as toxic compound by the NOM-052-SEMARNAT-2005. Therefore, the treated effluent can be safely disposed of into the environment.

  15. Chemical constituents from red algae Bostrychia radicans (Rhodomelaceae): new amides and phenolic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Ana Ligia Leandrini de; Silva, Denise B. da; Lopes, Norberto P.; Debonsi, Hosana M. [Universidade de Sao Paulo (FCFRP/USP), Ribeirao Preto, SP (Brazil). Fac. de Ciencias Farmaceuticas de Ribeirao Preto. Dept. de Quimica e Fisica; Yokoya, Nair S., E-mail: [Instituto de Botanica, Sao Paulo, SP (Brazil). Secao de Ficologia


    This study describes the isolation and structural determination of two amides, isolated for the first time: N,4-dihydroxy-N-(2'-hydroxyethyl)-benzamide (0.019%) and N,4-dihydroxy-N-(2'-hydroxyethyl)-benzeneacetamide (0.023%). These amides, produced by the red macroalgae Bostrychia radicans, had their structures assigned by NMR spectral data and MS analyses. In addition, this chemical study led to the isolation of cholesterol, heptadecane, squalene, trans-phytol, neophytadiene, tetradecanoic and hexadecanoic acids, methyl hexadecanoate and methyl 9-octadecenoate, 4-(methoxymethyl)-phenol, 4-hydroxybenzaldehyde, methyl 4-hydroxybenzeneacetate, methyl 2-hydroxy-3-(4-hydroxyphenyl)-propanoate, hydroquinone, methyl 4-hydroxymandelate, methyl 4-hydroxybenzoate, 4-hydroxybenzeneacetic acid and (4-hydroxyphenyl)-oxo-acetaldehyde. This is the first report concerning these compounds in B. radicans, contributing by illustrating the chemical diversity within the Rhodomelaceae family. (author)

  16. Chemical constituents from red algae Bostrychia radicans (Rhodomelaceae: new amides and phenolic compounds

    Directory of Open Access Journals (Sweden)

    Ana Lígia Leandrini de Oliveira


    Full Text Available This study describes the isolation and structural determination of two amides, isolated for the first time: N,4-dihydroxy-N-(2'-hydroxyethyl-benzamide (0.019% and N,4-dihydroxy-N-(2'-hydroxyethyl-benzeneacetamide (0.023%. These amides, produced by the red macroalgae Bostrychia radicans, had their structures assigned by NMR spectral data and MS analyses. In addition, this chemical study led to the isolation of cholesterol, heptadecane, squalene, trans-phytol, neophytadiene, tetradecanoic and hexadecanoic acids, methyl hexadecanoate and methyl 9-octadecenoate, 4-(methoxymethyl-phenol, 4-hydroxybenzaldehyde, methyl 4-hydroxybenzeneacetate, methyl 2-hydroxy-3-(4-hydroxyphenyl-propanoate, hydroquinone, methyl 4-hydroxymandelate, methyl 4-hydroxybenzoate, 4-hydroxybenzeneacetic acid and (4-hydroxyphenyl-oxo-acetaldehyde. This is the first report concerning these compounds in B. radicans, contributing by illustrating the chemical diversity within the Rhodomelaceae family.

  17. Intercalation compounds involving inorganic layered structures

    Directory of Open Access Journals (Sweden)



    Full Text Available Two-dimensional inorganic networks can shown intracrystalline reactivity, i.e., simple ions, large species as Keggin ions, organic species, coordination compounds or organometallics can be incorporated in the interlayer region. The host-guest interaction usually causes changes in their chemical, catalytic, electronic and optical properties. The isolation of materials with interesting properties and making use of soft chemistry routes have given rise the possibility of industrial and technological applications of these compounds. We have been using several synthetic approaches to intercalate porphyrins and phthalocyanines into inorganic materials: smectite clays, layered double hydroxides and layered niobates. The isolated materials have been characterized by elemental and thermal analysis, X-ray diffraction, surface area measurements, scanning electronic microscopy, electronic and resonance Raman spectroscopies and EPR. The degree of layer stacking and the charge density of the matrices as well their acid-base nature were considered in our studies on the interaction between the macrocycles and inorganic hosts.

  18. Metabolism of nitrogenous compounds by ruminant liver. (United States)

    Reynolds, C K


    Ruminants absorb substantial amounts of ammonia nitrogen and very little glucose. Ammonia absorbed is removed by the liver and converted to urea, which can be recycled to the digestive tract and add to the pool of ammonia absorbed. When ammonia absorption and liver urea production are increased by changes in nitrogen intake, an associated increase in liver alpha-amino nitrogen removal has been observed. Reasons for the increase in liver removal of amino acids with greater ureagenesis are uncertain, but the aspartate/glutamate requirement of ureagenesis and the complex relationships between ureagenesis and the tricarboxylic acid cycle, glucogenesis, liver energy metabolism and redox state all may be involved. Amino acids represent potential sources of carbon for liver glucogenesis and precise reckonings of the contributions of amino acid carbon to glucogenesis are needed for ruminants fed differing diets. There is evidence for the involvement of peptides in liver nitrogen exchanges and amino acids in peptides represent a potential source of carbon for glucogenesis and nitrogen for ureagenesis. A number of endocrine factors have an impact on liver nitrogen metabolism in ruminants. Growth hormone decreases liver urea release and increases liver glutamate release.

  19. Analytical applications of oscillatory chemical reactions: determination of some pharmaceuticaly and biologically important compounds

    Directory of Open Access Journals (Sweden)

    Pejić Nataša D.


    Full Text Available Novel analytical methods for quantitive determination of analytes based on perturbations of oscillatory chemical reactions realized under open reactor conditions (continuosly fed well stirred tank reactor, CSTR, have been developed in the past twenty years. The proposed kinetic methods are generally based on the ability of the analyzed substances to change the kinetics of the chemical reactions matrix. The unambiguous correlation of quantitative characteristics of perturbations, and the amount (concentration of analyte expressed as a regression equation, or its graphics (calibration curve, enable the determination of the unknown analyte concentration. Attention is given to the development of these methods because of their simple experimental procedures, broad range of linear regression ( 10-7 10-4 mol L-1 and low limits of detection of analytes ( 10-6 10-8 mol L1, in some cases even lower than 10-12 mol L-1. Therefore, their application is very convenient for routine analysis of various inorganic and organic compounds as well as gases. This review summarizes progress made in the past 5 years on quantitative determination of pharmaceutically and biologically important compounds.

  20. A method to estimate the enthalpy of formation of organic compounds with chemical accuracy

    DEFF Research Database (Denmark)

    Hukkerikar, Amol; Meier, Robert J.; Sin, Gürkan


    . The model which is group-contribution (GC) based, estimates gas phase standard enthalpy of formations (ΔfH°gas) of organic compounds. To achieve the chemical accuracy, a systematic property-data-model analysis, which allows efficient use of knowledge of the experimental data of ΔfH°gas and the molecular...

  1. Experiment on the thermal conductivity and permeability of physical and chemical compound adsorbents for sorption process (United States)

    Jin, Z. Q.; Wang, L. W.; Jiang, L.; Wang, R. Z.


    For the adsorbents in the application of refrigeration, the density of the material inside the adsorber changes because the adsorption/desorption of the refrigerant inside the adsorbents. Consequently the thermal conductivity and permeability of the adsorbents also change. In order to investigate the heat and mass transfer performance of consolidated compound adsorbent under the different equilibrium state of adsorption/desorption, the thermal conductivity and permeability test system is set up using the guarded hot plate measuring method and the principle of Ergun equation. Then various mass ratios between adsorbent and matrix of consolidated physical and chemical compound adsorbents are developed and tested under different ammonia adsorption quantity. Result shows that the thermal conductivity and permeability have strong dependence with the ratios and consolidated density of the compound adsorbent. Meanwhile, the thermal conductivity and permeability of the chemical compound adsorbents vary significantly with different adsorption quantity of ammonia, and the values for the physical compound adsorbents almost maintain a constant value with different values of adsorption quantity.

  2. Separation of nonionic compounds by electrokinetic chromatography using an inorganic layered compound as a pseudostationary phase. (United States)

    Koike, Ryo; Kitagawa, Fumihiko; Otsuka, Koji


    The use of an inorganic layered compound as a pseudostationary phase (PSP) in EKC was investigated. A synthetic smectite, which is the most typical swellable clay mineral, with an average diameter of 130 nm was selected as the PSP. The retention characteristics of the smectite and on-line sample concentration by sweeping were examined for the analysis of polyoxyethylene mono phenyl ethers (PPEs) with different degrees of ethoxylation. The retention factor was increased with increase in the number of ethylene oxide groups and a good separation of the PPE homologs was achieved by smectite-EKC. The RSD of the migration time, plate number, and peak area were 0.60, 8.3, and 2.7% (n = 5), respectively. The developed method can be applied to the analysis of PPEs in commercially available consumer products without any sample pretreatments. In addition, ca. 100-fold sensitivity enhancements for the PPEs with high retention factors were obtained by sweeping.

  3. Chemical experiments with superheavy elements. (United States)

    Türler, Andreas


    Unnoticed by many chemists, the Periodic Table of the Elements has been extended significantly in the last couple of years and the 7th period has very recently been completed with eka-Rn (element 118) currently being the heaviest element whose synthesis has been reported. These 'superheavy' elements (also called transactinides with atomic number > or = 104 (Rf)) have been artificially synthesized in fusion reactions at accelerators in minute quantities of a few single atoms. In addition, all isotopes of the transactinide elements are radioactive and decay with rather short half-lives. Nevertheless, it has been possible in some cases to investigate experimentally chemical properties of transactinide elements and even synthesize simple compounds. The experimental investigation of superheavy elements is especially intriguing, since theoretical calculations predict significant deviations from periodic trends due to the influence of strong relativistic effects. In this contribution first experiments with hassium (Hs, atomic number 108), copernicium (Cn, atomic number 112) and element 114 (eka-Pb) are reviewed.

  4. Extended Functional Groups (EFG: An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds

    Directory of Open Access Journals (Sweden)

    Elena S. Salmina


    Full Text Available The article describes a classification system termed “extended functional groups” (EFG, which are an extension of a set previously used by the CheckMol software, that covers in addition heterocyclic compound classes and periodic table groups. The functional groups are defined as SMARTS patterns and are available as part of the ToxAlerts tool ( of the On-line CHEmical database and Modeling (OCHEM environment platform. The article describes the motivation and the main ideas behind this extension and demonstrates that EFG can be efficiently used to develop and interpret structure-activity relationship models.

  5. Dietary Phenolic Compounds Interfere with the Fate of Hydrogen Peroxide in Human Adipose Tissue but Do Not Directly Inhibit Primary Amine Oxidase Activity. (United States)

    Carpéné, Christian; Hasnaoui, Mounia; Balogh, Balázs; Matyus, Peter; Fernández-Quintela, Alfredo; Rodríguez, Víctor; Mercader, Josep; Portillo, Maria P


    Resveratrol has been reported to inhibit monoamine oxidases (MAO). Many substrates or inhibitors of neuronal MAO interact also with other amine oxidases (AO) in peripheral organs, such as semicarbazide-sensitive AO (SSAO), known as primary amine oxidase, absent in neurones, but abundant in adipocytes. We asked whether phenolic compounds (resveratrol, pterostilbene, quercetin, and caffeic acid) behave as MAO and SSAO inhibitors. AO activity was determined in human adipose tissue. Computational docking and glucose uptake assays were performed in 3D models of human AO proteins and in adipocytes, respectively. Phenolic compounds fully inhibited the fluorescent detection of H2O2 generated during MAO and SSAO activation by tyramine and benzylamine. They also quenched H2O2-induced fluorescence in absence of biological material and were unable to abolish the oxidation of radiolabelled tyramine and benzylamine. Thus, phenolic compounds hampered H2O2 detection but did not block AO activity. Only resveratrol and quercetin partially impaired MAO-dependent [(14)C]-tyramine oxidation and behaved as MAO inhibitors. Phenolic compounds counteracted the H2O2-dependent benzylamine-stimulated glucose transport. This indicates that various phenolic compounds block downstream effects of H2O2 produced by biogenic or exogenous amine oxidation without directly inhibiting AO. Phenolic compounds remain of interest regarding their capacity to limit oxidative stress rather than inhibiting AO.

  6. Dietary Phenolic Compounds Interfere with the Fate of Hydrogen Peroxide in Human Adipose Tissue but Do Not Directly Inhibit Primary Amine Oxidase Activity

    Directory of Open Access Journals (Sweden)

    Christian Carpéné


    Full Text Available Resveratrol has been reported to inhibit monoamine oxidases (MAO. Many substrates or inhibitors of neuronal MAO interact also with other amine oxidases (AO in peripheral organs, such as semicarbazide-sensitive AO (SSAO, known as primary amine oxidase, absent in neurones, but abundant in adipocytes. We asked whether phenolic compounds (resveratrol, pterostilbene, quercetin, and caffeic acid behave as MAO and SSAO inhibitors. AO activity was determined in human adipose tissue. Computational docking and glucose uptake assays were performed in 3D models of human AO proteins and in adipocytes, respectively. Phenolic compounds fully inhibited the fluorescent detection of H2O2 generated during MAO and SSAO activation by tyramine and benzylamine. They also quenched H2O2-induced fluorescence in absence of biological material and were unable to abolish the oxidation of radiolabelled tyramine and benzylamine. Thus, phenolic compounds hampered H2O2 detection but did not block AO activity. Only resveratrol and quercetin partially impaired MAO-dependent [14C]-tyramine oxidation and behaved as MAO inhibitors. Phenolic compounds counteracted the H2O2-dependent benzylamine-stimulated glucose transport. This indicates that various phenolic compounds block downstream effects of H2O2 produced by biogenic or exogenous amine oxidation without directly inhibiting AO. Phenolic compounds remain of interest regarding their capacity to limit oxidative stress rather than inhibiting AO.

  7. Induction of endogenous murine retrovirus by hydroxyurea and related compounds

    Energy Technology Data Exchange (ETDEWEB)

    Rascati, R.J.; Tennant, R.W.


    Hydroxyurea and two related compounds, carbamoyloxyurea and formamidoxime, induce endogenous retrovirus expression in AKR mouse embryo cells. Only the induction of ecotropic (N-tropic).virus was detected. The ability of each compound to induce shows a linear dose-response over a limited range of concentrations which correlate with the cytotoxicity of each of the compounds. The data suggest that these compounds may induce virus expression via damage to cellular DNA.

  8. Chemical characterisation of bioactive compounds in Medicago sativa growing in the desert of Oman. (United States)

    Hanif, Muhammad Asif; Al-Maskari, Ahmed Yahya; Al-Sabahi, Jamal Nasser; Al-Hdhrami, Ibtisam; Khan, Muhammad Mumtaz; Al-Azkawi, Ahlam; Hussain, Abdullah Ijaz


    Medicago sativa Linn growing in Omani desert were chemically characterised using flame photometry, inductively coupled plasma, gas chromatography-mass spectrometry and high performance liquid chromatographic (HPLC) analysis. HPLC analyses were performed to determine the phenolics and flavonoids present in M. sativa. The major compounds detected in M. sativa leaves were protchaechenic acid (3.22%), hydroxyl benzoic acid (1.05%), β-Phenyl caffate (0.97%) and kaempherol (0.89%). Pterostilbene, a cholesterol-lowering compound, was detected in M. sativa.

  9. Molecular design chemical structure generation from the properties of pure organic compounds

    CERN Document Server

    Horvath, AL


    This book is a systematic presentation of the methods that have been developed for the interpretation of molecular modeling to the design of new chemicals. The main feature of the compilation is the co-ordination of the various scientific disciplines required for the generation of new compounds. The five chapters deal with such areas as structure and properties of organic compounds, relationships between structure and properties, and models for structure generation. The subject is covered in sufficient depth to provide readers with the necessary background to understand the modeling

  10. Boosting compound-protein interaction prediction by deep learning. (United States)

    Tian, Kai; Shao, Mingyu; Wang, Yang; Guan, Jihong; Zhou, Shuigeng


    The identification of interactions between compounds and proteins plays an important role in network pharmacology and drug discovery. However, experimentally identifying compound-protein interactions (CPIs) is generally expensive and time-consuming, computational approaches are thus introduced. Among these, machine-learning based methods have achieved a considerable success. However, due to the nonlinear and imbalanced nature of biological data, many machine learning approaches have their own limitations. Recently, deep learning techniques show advantages over many state-of-the-art machine learning methods in some applications. In this study, we aim at improving the performance of CPI prediction based on deep learning, and propose a method called DL-CPI (the abbreviation of Deep Learning for Compound-Protein Interactions prediction), which employs deep neural network (DNN) to effectively learn the representations of compound-protein pairs. Extensive experiments show that DL-CPI can learn useful features of compound-protein pairs by a layerwise abstraction, and thus achieves better prediction performance than existing methods on both balanced and imbalanced datasets.

  11. Improving rubber concrete by waste organic sulfur compounds. (United States)

    Chou, Liang-Hisng; Lin, Chun-Nan; Lu, Chun-Ku; Lee, Cheng-Haw; Lee, Maw-Tien


    In this study, the use of crumb tyres as additives to concrete was investigated. For some time, researchers have been studying the physical properties of concrete to determine why the inclusion of rubber particles causes the concrete to degrade. Several methods have been developed to improve the bonding between rubber particles and cement hydration products (C-S-H) with the hope of creating a product with an improvement in mechanical strength. In this study, the crumb tyres were treated with waste organic sulfur compounds from a petroleum refining factory in order to modify their surface properties. Organic sulfur compounds with amphiphilic properties can enhance the hydrophilic properties of the rubber and increase the intermolecular interaction forces between rubber and C-S-H. In the present study, a colloid probe of C-S-H was prepared to measure these intermolecular interaction forces by utilizing an atomic force microscope. Experimental results showed that rubber particles treated with waste organic sulfur compounds became more hydrophilic. In addition, the intermolecular interaction forces increased with the adsorption of waste organic sulfur compounds on the surface of the rubber particles. The compressive, tensile and flexural strengths of concrete samples that included rubber particles treated with organic sulfur compound also increased significantly.

  12. Analysis of Volatile Compounds from Solanumbetaceum Cav. Fruits from Panama by Head-Space Micro Extraction

    Directory of Open Access Journals (Sweden)

    Armando A. Durant


    Full Text Available The characterization of the volatile compounds of two varieties of Solanum betaceum Cav. by means of headspace solid-phase microextraction (HS-SPME coupled with gas chromatography-mass spectrometry ( GC-MS i s presented. The HS-SPME method for extraction of the volatiles compounds was optimized by using a 2 3 central composite design. Maximum extraction of volatile compounds was achieved by using a divinylbenzene-carboxen-polydimethylsiloxane (DVB/CAR/PDMS fiber, extraction temperature 76° C, incubation time 44 min, and extraction time of 46 min. The main types of compounds detected in both varieties are terpenoids, followed by aromatics, esters, and aldehydes. Golden-yellow cultivars contained higher levels of esters and terpenes, while the reddish-purple variety contained a significant amount of aromatic compounds. The data structure of the chemical information obtained as well as the relationship between variables was evaluated by means of principal component analysis and cluster analysis.

  13. Modeling the Detection of Organic and Inorganic Compounds Using Iodide-Based Chemical Ionization. (United States)

    Iyer, Siddharth; Lopez-Hilfiker, Felipe; Lee, Ben H; Thornton, Joel A; Kurtén, Theo


    Iodide-based chemical ionization mass spectrometry (CIMS) has been used to detect and measure concentrations of several atmospherically relevant organic and inorganic compounds. The significant electronegativity of iodide and the strong acidity of hydroiodic acid makes electron transfer and proton abstraction essentially negligible, and the soft nature of the adduct formation ionization technique reduces the chances of sample fragmentation. In addition, iodide has a large negative mass defect, which, when combined with the high resolving power of a high resolution time-of-flight chemical ionization mass spectrometer (HR-ToF-CIMS), provides good selectivity. In this work, we use quantum chemical methods to calculate the binding energies, enthalpies and free energies for clusters of an iodide ion with a number of atmospherically relevant organic and inorganic compounds. Systematic configurational sampling of the free molecules and clusters was carried out at the B3LYP/6-31G* level, followed by subsequent calculations at the PBE/SDD and DLPNO-CCSD(T)/def2-QZVPP//PBE/aug-cc-pVTZ-PP levels. The binding energies, enthalpies, and free energies thus obtained were then compared to the iodide-based University of Washington HR-ToF-CIMS (UW-CIMS) instrument sensitivities for these molecules. We observed a reasonably linear relationship between the cluster binding enthalpies and logarithmic instrument sensitivities already at the PBE/SDD level, which indicates that relatively simple quantum chemical methods can predict the sensitivity of an iodide-based CIMS instrument toward most molecules. However, higher level calculations were needed to treat some outlier molecules, most notably oxalic acid and methylerythritol. Our calculations also corroborated the recent experimental findings that the molecules that the UW-CIMS detects at maximum sensitivity usually have binding enthalpies to iodide which are higher than about 26 kcal/mol, depending slightly on the level of theory.

  14. Molecular mechanisms for anti-aging by natural dietary compounds. (United States)

    Pan, Min-Hsiung; Lai, Ching-Shu; Tsai, Mei-Ling; Wu, Jia-Ching; Ho, Chi-Tang


    Aging is defined as a normal decline in survival with advancing age; however, the recent researches have showed that physiological functions of the body change during the aging process. Majority of the changes are often subject to a higher risk of developing diseases, such as cardiovascular disease, type II diabetes, Alzheimer's disease, Parkinson's disease, as well as the dysregulated immune and inflammatory disorders. Aging process is controlled by a complicated and precise signaling network that involved in energy homeostasis, cellular metabolism and stress resistance. Over the past few decades, research in natural dietary compounds by various organism and animal models provides a new strategy for anti-aging. Natural dietary compounds act through a variety mechanisms to extend lifespan and prevent age-related diseases. This review summarizes the current understanding on signaling pathways of aging and knowledge and underlying mechanism of natural dietary compounds that provide potential application on anti-aging and improve heath in human.

  15. Studies on Synthesis and Biological Activities of Novel Triazole Compounds Containing 1,3-Dioxolane

    Institute of Scientific and Technical Information of China (English)


    Nine title compounds were synthesized. Their strucures were identified by means of IR, EA, 1H NMR and MS. The results from the primary biological test show that all the compounds have some activitiies of fungicide and plant growth regulator. When R group is 2,4-Cl2C6H3, compound 2 or compound 4 shows better biological activities.

  16. Removal mechanisms for endocrine disrupting compounds (EDCs) in wastewater treatment - physical means, biodegradation, and chemical advanced oxidation: a review. (United States)

    Liu, Ze-Hua; Kanjo, Yoshinori; Mizutani, Satoshi


    Endocrine disrupting compounds (EDCs) are pollutants with estrogenic or androgenic activity at very low concentrations and are emerging as a major concern for water quality. Within the past few decades, more and more target chemicals were monitored as the source of estrogenic or androgenic activity in wastewater, and great endeavors have been done on the removal of EDCs in wastewater. This article reviewed removal of EDCs from three aspects, that is, physical means, biodegradation, and chemical advanced oxidation (CAO).

  17. Modeling of experimental data on trace elements and organic compounds content in industrial waste dumps. (United States)

    Smoliński, Adam; Drobek, Leszek; Dombek, Václav; Bąk, Andrzej


    The main objective of the study presented was to investigate the differences between 20 mine waste dumps located in the Silesian Region of Poland and Czech Republic, in terms of trace elements and polycyclic aromatic hydrocarbons contents. The Principal Component Analysis and Hierarchical Clustering Analysis were applied in exploration of the studied data. Since the data set was affected by outlying objects, the employment of a relevant analysis strategy was necessary. The final PCA model was constructed with the use of the Expectation-Maximization iterative approach preceded by a correct identification of outliers. The analysis of the experimental data indicated that three mine waste dumps located in Poland were characterized by the highest concentrations of dibenzo(g,h,i)anthracene and benzo(g,h,i)perylene, and six objects located in Czech Republic and three objects in Poland were distinguished by high concentrations of chrysene and indeno (1.2.3-cd) pyrene. Three of studied mine waste dumps, one located in Czech Republic and two in Poland, were characterized by low concentrations of Cr, Ni, V, naphthalene, acenaphthene, fluorene, phenanthrene, anthracene, fluoranthen, benzo(a)anthracene, chrysene, benzo (b) fluoranthene, benzo (k) fluoranthene, benzo(a)pyrene, dibenzo(g,h,i)anthracene, benzo(g,h,i)perylene and indeno (1.2.3-cd) pyrene in comparison with the remaining ones. The analysis contributes to the assessment and prognosis of ecological and health risks related to the emission of trace elements and organic compounds (PAHs) from the waste dumps examined. No previous research of similar scope and aims has been reported for the area concerned.

  18. Classification of stilbenoid compounds by entropy of artificial intelligence. (United States)

    Castellano, Gloria; Lara, Ana; Torrens, Francisco


    A set of 66 stilbenoid compounds is classified into a system of periodic properties by using a procedure based on artificial intelligence, information entropy theory. Eight characteristics in hierarchical order are used to classify structurally the stilbenoids. The former five features mark the group or column while the latter three are used to indicate the row or period in the table of periodic classification. Those stilbenoids in the same group are suggested to present similar properties. Furthermore, compounds also in the same period will show maximum resemblance. In this report, the stilbenoids in the table are related to experimental data of bioactivity and antioxidant properties available in the technical literature. It should be noted that stilbenoids with glycoxyl groups esterified with benzoic acid derivatives, in the group g11000 in the extreme right of the periodic table, show the greatest antioxidant activity as confirmed by experiments in the bibliography. Moreover, the second group from the right (g10111) contains E-piceatannol, which antioxidant activity is recognized in the literature. The experiments confirm our results of the periodic classification.

  19. Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Vinicius M. [Laboratory of Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, GO 74605-220 (Brazil); Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Muratov, Eugene [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Laboratory of Theoretical Chemistry, A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine, Odessa 65080 (Ukraine); Fourches, Denis [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Strickland, Judy; Kleinstreuer, Nicole [ILS/Contractor Supporting the NTP Interagency Center for the Evaluation of Alternative Toxicological Methods (NICEATM), P.O. Box 13501, Research Triangle Park, NC 27709 (United States); Andrade, Carolina H. [Laboratory of Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, GO 74605-220 (Brazil); Tropsha, Alexander, E-mail: [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States)


    Repetitive exposure to a chemical agent can induce an immune reaction in inherently susceptible individuals that leads to skin sensitization. Although many chemicals have been reported as skin sensitizers, there have been very few rigorously validated QSAR models with defined applicability domains (AD) that were developed using a large group of chemically diverse compounds. In this study, we have aimed to compile, curate, and integrate the largest publicly available dataset related to chemically-induced skin sensitization, use this data to generate rigorously validated and QSAR models for skin sensitization, and employ these models as a virtual screening tool for identifying putative sensitizers among environmental chemicals. We followed best practices for model building and validation implemented with our predictive QSAR workflow using Random Forest modeling technique in combination with SiRMS and Dragon descriptors. The Correct Classification Rate (CCR) for QSAR models discriminating sensitizers from non-sensitizers was 71–88% when evaluated on several external validation sets, within a broad AD, with positive (for sensitizers) and negative (for non-sensitizers) predicted rates of 85% and 79% respectively. When compared to the skin sensitization module included in the OECD QSAR Toolbox as well as to the skin sensitization model in publicly available VEGA software, our models showed a significantly higher prediction accuracy for the same sets of external compounds as evaluated by Positive Predicted Rate, Negative Predicted Rate, and CCR. These models were applied to identify putative chemical hazards in the Scorecard database of possible skin or sense organ toxicants as primary candidates for experimental validation. - Highlights: • It was compiled the largest publicly-available skin sensitization dataset. • Predictive QSAR models were developed for skin sensitization. • Developed models have higher prediction accuracy than OECD QSAR Toolbox. • Putative

  20. Carrier system for a plant extract or bioactive compound from a plant

    DEFF Research Database (Denmark)


    This invention relates to a carrier system for use in producing a beverage with a metered amount of plant extract or bioactive compound.......This invention relates to a carrier system for use in producing a beverage with a metered amount of plant extract or bioactive compound....

  1. Chemometric studies of chemical compounds in five cultivars of potatoes from Tenerife. (United States)

    Casañas, Ricardo; González, Mónica; Rodríguez, Elena; Marrero, Antonio; Díaz, Carlos


    A statistical study of correlation and multivariate analysis on the chemical composition of five cultivars of potatoes harvested in Tenerife was carried out to establish the relationships between the chemical compounds and, therefore, to differentiate the samples according to traditional and recent importation potatoes, cultivars, and species/subspecies. A large number of significant correlations between the chemical compounds were found, which suggests biochemical relationships among them. After factor analysis, the dimension space was reduced from 24 variables to eight factors, accounting for 77.2% of the total variance. Starch, moisture, organic acids, and metals are the variables that make it possible to characterize the system without losing very much information. Total differentiation of potato samples according to the criteria species/subspecies and cultivars was obtained using discriminant analysis with all the variables. However, with only four variables (weight of tuber, starch, amylose, and glucose + fructose) it is possible to differentiate between the traditional and recent importation potatoes.

  2. Recovery of volatile fruit juice aroma compounds by membrane technology

    DEFF Research Database (Denmark)

    Bagger-Jørgensen, Rico; Meyer, Anne S.; Pinelo, Manuel


    The influence of temperature (10–45°C), feed flow rate (300–500L/h) and sweeping gas flow rate (1.2–2m3/h) on the recovery of berry fruit juice aroma compounds by sweeping gas membrane distillation (SGMD) was examined on an aroma model solution and on black currant juice in a lab scale membrane...... and deserve further consideration as alternative techniques for gentle aroma stripping in industrial fruit juice processing....... (Cpermeate/Cfeed) of the aroma compounds. At 45°C the most volatile and hydrophobic aroma compounds obtained the highest concentration factors: 12.1–9.3 (black currant juice) and 17.2–12.8 (model solution). With black currant juice a volume reduction of 13.7% (vol.%) at 45°C, 400L/h, resulted in an aroma...

  3. Removal of nitrogen compounds from gasification gas by selective catalytic or non-catalytic oxidation; Typpiyhdisteiden poisto kaasutuskaasusta selektiivisellae katalyyttisellae ja ei-katalyyttisellae hapetuksella

    Energy Technology Data Exchange (ETDEWEB)

    Leppaelahti, J.; Koljonen, T. [VTT Energy, Espoo (Finland)


    In gasification reactive nitrogenous compounds are formed from fuel nitrogen, which may form nitrogen oxides in gas combustion. In fluidized bed gasification the most important nitrogenous compound is ammonia (NH{sub 3}). If ammonia could be decomposed to N{sub 2} already before combustion, the emissions if nitrogen oxides could be reduced significantly. One way of increasing the decomposition rate of NH{sub 3} could be the addition of suitable reactants to the gas, which would react with NH{sub 3} and produce N{sub 2}. The aim of this research is to create basic information, which can be used to develop a new method for removal of nitrogen compounds from gasification gas. The reactions of nitrogen compounds and added reactants are studied in reductive atmosphere in order to find conditions, in which nitrogen compounds can be oxidized selectively to N{sub 2}. The project consists of following subtasks: (1) Selective non-catalytic oxidation (SNCO): Reactions of nitrogen compounds and oxidizers in the gas phase, (2) Selective catalytic oxidation (SCO): Reactions of nitrogen compounds and oxidizers on catalytically active surfaces, (3) Kinetic modelling of experimental results in co-operation with the Combustion Chemistry Research Group of Aabo Akademi University. The most important finding has been that NH{sub 3} can be made to react selectively with the oxidizers even in the presence of large amounts of CO and H{sub 2}. Aluminium oxides were found to be the most effective materials promoting selectivity. (author)

  4. Hydrogen Adsorption by Alkali Metal Graphite Intercalation Compounds (United States)

    Purewal, Justin

    Adsorption occurs whenever a solid surface is exposed to a gas or liquid, and is characterized by an increase in fluid density near the interface. Adsorbents have drawn attention in the current effort to engineer materials that store hydrogen at high densities within moderate temperature and pressure regimes. Carbon adsorbents are a logical choice as a storage material due to their low costs and large surface areas. Unfortunately, carbon adsorbents suffer from a low binding enthalpy for H2 (about 5 kJ mol-1), well below the 15 to 18 kJ mol-1) that is considered optimal for hydrogen storage systems. Binding interactions can be increased by the following methods: (1) adjusting the graphite interplanar separation with a pillared structure, and (2) introducing dopant species that interact with H2 molecules by strong electrostatic forces. Graphite intercalation compounds are a class of materials that contain both pillared structures and chemical dopants, making them an excellent model system for studying the fundamentals of hydrogen adsorption in nanostructured carbons. Pressure-composition-temperature diagrams of the MC24(H 2)x graphite intercalation compounds were measured for M = (K, Rb, Cs). Adsorption enthalpies were measured as a function of H2 concentration. Notably, CsC24 had an average adsorption enthalpy of 14.9 kJ mol-1), nearly three times larger than that of pristine graphite. The adsorption enthalpies were found to be positively correlated with the alkali metal size. Adsorption capacities were negatively correlated with the size of the alkali metal. The rate of adsorption is reduced at large H2 compositions, due to the effects of site-blocking and correlation on the H2 diffusion. The strong binding interaction and pronounced molecular-sieving behavior of KC24 is likely to obstruct the translational diffusion of adsorbed H2 molecules. In this work, the diffusion of H2 adsorbed in KC24 was studied by quasielastic neutron scattering measurements and molecular

  5. A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds. (United States)

    Gooch, A; Sizochenko, N; Sviatenko, L; Gorb, L; Leszczynski, J


    Nitroaromatic compounds and the products of their degradation are toxic to bacteria, cells and animals. Various studies have been carried out to better understand the mechanism of toxicity of aromatic nitrocompounds and their relationship to humans and the environment. Recent data relate cytotoxicity of nitroaromatic compounds to their single- or two-electron enzymatic reduction. However, mechanisms of animal toxicity could be more complex. This work investigates the estimated reduction and oxidation potentials of 34 nitroaromatic compounds using quantum chemical approaches. All geometries were optimized with density functional theory (DFT) using the solvation model based on density (SMD) and polarizable continuum model (PCM) solvent model protocols. Quantitative structure-activity/property (QSAR/QSPR) models were developed using descriptors obtained from quantum chemical optimizations as well as the DRAGON software program. The QSAR/QSPR equations developed consist of two to four descriptors. Correlations have been identified between electron affinity (ELUMO) and hydrophobicity (log P).

  6. Electrocatalytic processing of renewable biomass-derived compounds for production of chemicals, fuels and electricity (United States)

    Xin, Le

    The dual problems of sustaining the fast growth of human society and preserving the environment for future generations urge us to shift our focus from exploiting fossil oils to researching and developing more affordable, reliable and clean energy sources. Human beings had a long history that depended on meeting our energy demands with plant biomass, and the modern biorefinery technologies realize the effective conversion of biomass to production of transportation fuels, bulk and fine chemicals so to alleviate our reliance on fossil fuel resources of declining supply. With the aim of replacing as much non-renewable carbon from fossil oils with renewable carbon from biomass as possible, innovative R&D activities must strive to enhance the current biorefinery process and secure our energy future. Much of my Ph.D. research effort is centered on the study of electrocatalytic conversion of biomass-derived compounds to produce value-added chemicals, biofuels and electrical energy on model electrocatalysts in AEM/PEM-based continuous flow electrolysis cell and fuel cell reactors. High electricity generation performance was obtained when glycerol or crude glycerol was employed as fuels in AEMFCs. The study on selective electrocatalytic oxidation of glycerol shows an electrode potential-regulated product distribution where tartronate and mesoxalate can be selectively produced with electrode potential switch. This finding then led to the development of AEMFCs with selective production of valuable tartronate or mesoxalate with high selectivity and yield and cogeneration of electricity. Reaction mechanisms of electrocatalytic oxidation of ethylene glycol and 1,2-propanediol were further elucidated by means of an on-line sample collection technique and DFT modeling. Besides electro-oxidation of biorenewable alcohols to chemicals and electricity, electrocatalytic reduction of keto acids (e.g. levulinic acid) was also studied for upgrading biomass-based feedstock to biofuels while

  7. Complex chemistry with complex compounds

    Directory of Open Access Journals (Sweden)

    Eichler Robert


    Full Text Available In recent years gas-phase chemical studies assisted by physical pre-separation allowed for the investigation of fragile single molecular species by gas-phase chromatography. The latest success with the heaviest group 6 transactinide seaborgium is highlighted. The formation of a very volatile hexacarbonyl compound Sg(CO6 was observed similarly to its lighter homologues molybdenum and tungsten. The interactions of these gaseous carbonyl complex compounds with quartz surfaces were investigated by thermochromatography. Second-generation experiments are under way to investigate the intramolecular bond between the central metal atom of the complexes and the ligands addressing the influence of relativistic effects in the heaviest compounds. Our contribution comprises some aspects of the ongoing challenging experiments as well as an outlook towards other interesting compounds related to volatile complex compounds in the gas phase.

  8. Atmospheric Deposition of Inorganic Elements and Organic Compounds at the Inlets of the Venice Lagoon

    Directory of Open Access Journals (Sweden)

    E. Morabito


    Full Text Available The Venice Lagoon is subjected to long-range transport of contaminants via aerosol from the near Po Valley. Moreover, it is an area with significant local anthropogenic emissions due to the industrial area of Porto Marghera, the urban centres, and the glass factories and with emissions by ships traffic within the Lagoon. Furthermore, since 2005, the Lagoon has also been affected by the construction of the MOSE (Modulo Sperimentale Elettromeccanico—Electromechanical Experimental Module mobile dams, as a barrier against the high tide. This work presents and discusses the results from chemical analyses of bulk depositions, carried out in different sites of the Venice Lagoon. Fluxes of pollutants were also statistically analysed on PCA with the aim of investigating the spatial variability of depositions and their correlation with precipitations. Fluxes of inorganic pollutants depend differently on precipitations, while organic compounds show a more seasonal trend. The statistical analysis showed that the site in the northern Lagoon has lower and almost homogeneous fluxes of pollutants, while the other sites registered more variable concentrations. The study also provided important information about the annual trend of pollutants and their evolution over a period of about five years, from 2005 to 2010.

  9. Detection and quantification of gas-phase oxidized mercury compounds by GC/MS (United States)

    Jones, Colleen P.; Lyman, Seth N.; Jaffe, Daniel A.; Allen, Tanner; O'Neil, Trevor L.


    Most mercury pollution is emitted to the atmosphere, and the location and bioavailability of deposited mercury largely depends on poorly understood atmospheric chemical reactions that convert elemental mercury into oxidized mercury compounds. Current measurement methods do not speciate oxidized mercury, leading to uncertainty about which mercury compounds exist in the atmosphere and how oxidized mercury is formed. We have developed a gas chromatography/mass spectrometry (GC-MS)-based system for identification and quantification of atmospheric oxidized mercury compounds. The system consists of an ambient air collection device, a thermal desorption module, a cryofocusing system, a gas chromatograph, and an ultra-sensitive mass spectrometer. It was able to separate and identify mercury halides with detection limits low enough for ambient air collection (90 pg), but an improved ambient air collection device is needed. The GC/MS system was unable to quantify HgO or Hg(NO3)2, and data collected cast doubt upon the existence of HgO in the gas phase.

  10. Stepwise modification of titanium alkoxy chloride compounds by pyridine carbinol. (United States)

    Boyle, Timothy J; Ottley, Leigh Anna M; Rodriguez, Mark A; Sewell, Robin M; Alam, Todd M; McIntyre, Sarah K


    The stepwise modifications of stoichiometric mixtures of titanium chloride (TiCl 4) and titanium iso-propoxide (Ti(OPr (i)) 4) by 2-pyridine methanol (H-OPy) led to the isolation of a systematically varied, novel family of compounds. The 3:1 reaction mixture of Ti(OPr (i)) 4:TiCl 4 yielded [Cl(OPr (i)) 2Ti(mu-OPr (i))] 2 ( 1). Modification of 1 with 1 and 2 equiv of H-OPy produced [Cl(OPr (i)) 2Ti(mu c-OPy)] 2 ( 2, where mu c = chelating bridge) and "(OPy) 2TiCl(OPr (i))" ( 3, not crystallographically characterized), respectively. Altering the Ti(OPr (i)) 4 to TiCl 4 stoichiometry to 1:1 led to isolation and identification of another dimeric species [Cl 2(OPr (i))Ti(mu-OPr (i))] 2 ( 4). Upon modification with 1 equiv of H-OPy, [Cl 2(OPr (i))Ti(mu c-OPy)] 2 ( 5) was isolated from toluene and (OPy)TiCl 2(OPr (i))(py) ( 6) from py. An additional equivalent of H-OPy led to the monomeric species (OPy) 2TiCl 2 ( 7). Because of the low solubility and similarity in constructs of these compounds, additional analytical data, such as the beryllium dome or BeD-XRD powder analyses, were used to verify the bulk samples, which were found to be in agreement with the single crystal structures.

  11. Contamination of coal benzol by carbonyl compound impurities

    Energy Technology Data Exchange (ETDEWEB)

    Yakovleva, T.P.


    The origin of most carbonyl compounds in nitration-grade benzene produced from coke-oven crude benzole (causing problems in isopropylbenzene production) was concluded to be the piperylene fraction (a by-product of isoprene manufacture) used as an additive in the washing of the benzene with sulphuric acid.

  12. Common Control by Compound Samples in Conditional Discriminations (United States)

    Perez-Gonzalez, Luis Antonio; Alonso-Alvarez, Benigno


    We tested whether teaching control by single stimulus samples in conditional discriminations would result in common control of two-stimuli compound samples, and vice versa. In Experiment 1, 5 participants were first taught four single-sample conditional discriminations. The first conditional discrimination was as follows: given sample stimulus P1,…

  13. Synthesis of heterometallic compounds with uncommon combinations of elements for oxide nanomaterials using organometallics. (United States)

    John, Łukasz; Sobota, Piotr


    Oxide nanomaterials with interesting electronic and magnetic properties have applications including superconductors, magnetic core materials, high-frequency devices, and gas sensors. They can also serve as efficient oxide lattices for luminescent ions. Highly phase-pure BaHfO3 nanopowders are extremely desirable as matrices for luminescent doping, and barium hafnate is an attractive host lattice for new X-ray phosphors, which are much more effective than the phosphors currently used in radiology and computed tomography. This wide range of applications creates a strong impetus for novel and inexpensive methods for their synthesis. Classically, mixed-cation oxide ceramics are synthesized according to conventional solid-state reactions involving oxides, carbonates, or nitrates at relatively high temperatures (∼1500 °C). These procedures are inefficient and often lead to inhomogeneous by-products and poor control over the stoichiometry and phase purity. Among the new preparation techniques are those involving metal alkoxides and aryloxides with strictly defined metal stoichiometries at the molecular level. In this Account, we describe several structurally interesting heterometallic alkoxoorganometallic compounds prepared via reactions of organometallic compounds (MMe3 where M = Al, In, Ga) with group 2 alkoxides having additional protonated hydroxyl group(s) in the alcohol molecule present in the metal coordination sphere. Using lower temperatures than in the conventional solid-state thermal routes involving carbonate/oxide mixtures, we can easily transform these new complexes, with rarely found combinations of metallic precursors (Ba/In, Sr/Al, and Ba/Ga), into highly pure binary oxide materials that can be used, in a similar manner to perovskites and spinels, as host matrices for various lanthanide ions. Furthermore, our studies on titanium, zirconium, and hafnium metallocenes showed them to be attractive and cheap precursors for an extensive range of novel

  14. 27 CFR 31.45 - Sales of alcoholic compounds, preparations, or mixtures containing distilled spirits, wines, or... (United States)


    ... compounds, preparations, or mixtures containing distilled spirits, wines, or beer. 31.45 Section 31.45... spirits, wines, or beer. (a) General. Compliance with the provisions of this part is required with respect... distilled spirits, wines, or beer, unless those compounds, preparations, or mixtures are unfit for use...

  15. Chemical composition, fatty acid profile and bioactive compounds of guava seeds (Psidium guajava L.

    Directory of Open Access Journals (Sweden)

    Ana Maria Athayde Uchôa-thomaz


    Full Text Available This study aimed to characterize the chemical composition, determine the fatty acid profile, and quantify the bioactive compounds present in guava seed powder (Psidium guajava L.. The powder resulted from seeds obtained from guava pulp processing. The agro-industrial seeds from red guava cv. paluma were used, and they were donated by a frozen pulp fruit manufacturer. They contain varying amounts of macronutrients and micronutrients, with a high content of total dietary fiber (63.94 g/100g, protein (11.19 g/100g, iron (13.8 mg/100g, zinc (3.31 mg/100g, and reduced calorie content (182 kcal/100g. Their lipid profile showed a predominance of unsaturated fatty acids (87.06%, especially linoleic acid (n6 and oleic acid (n9. The powder obtained contained significant amounts of bioactive compounds such as ascorbic acid (87.44 mg/100g, total carotenoids (1.25 mg/100 g and insoluble dietary fiber (63.55 g/100g. With regard to their microbiological quality, the samples were found suitable for consumption. Based on these results, it can be concluded that the powder produced has favorable attributes for industrial use, and that use of these seeds would be a viable alternative to prevent various diseases and malnutrition in our country and to reduce the environmental impact of agricultural waste.

  16. A New Compound from Swertia cincta

    Institute of Scientific and Technical Information of China (English)

    Wen-xing Liu; Qian Tian; Cui Yang; Hai-yan Wu; Shang-xiu Li; Gan-peng Li


    Objective To study the chemical constituents from the whole plant of Swertia cincta.Methods The chemical constituents were purified by chromatographic methods such as silica gel column and Sephadex LH-20.The structures of these compounds were elucidated by MS,IR,and NMR analyses.Results Two compounds were isolated from S.cincta.Conclusion Compound 1 is a new compound named swercinctlactone A.Compound 2 is identified as (±)-gentiolactone and its configuration is confirmed by single crystal X-ray diffraction and optical specific rotation.

  17. Synthesis, Characterization, Crystal Structure and Quantum Chemical Calculation of Novel Compound 1,3-Dimethyl-2-ferrocenylmethylbenzimidazolium Iodide

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jing; YANG Bing-Qin; ZHU Hai-Yan; LI Tao; WEN Zhen-Yi


    A novel benzimidazole derivative, 1,3-dimethyl-2-ferrocenylmethylbenzimidazolium iodide (1) was synthesized and characterized by elemental analysis, MS, 1H NMR and IR spectra. Its crystal structure was determined by X-ray single crystal diffraction, and the title compound belongs to monoclinic system with space group P2(1)/c.According to the crystal structure, the quantum chemistry calculation was performed by Gaussian 03 program, and full geometry optimizations of the title compound were carried out with DFT method at B3LYP/6-31G level. Its structure, stability, frontier molecular orbital components and net charge distribution were discussed.

  18. Inferring Alcoholism SNPs and Regulatory Chemical Compounds Based on Ensemble Bayesian Network. (United States)

    Chen, Huan; Sun, Jiatong; Jiang, Hong; Wang, Xianyue; Wu, Lingxiang; Wu, Wei; Wang, Qh


    The disturbance of consciousness is one of the most common symptoms of those have alcoholism and may cause disability and mortality. Previous studies indicated that several single nucleotide polymorphisms (SNP) increase the susceptibility of alcoholism. In this study, we utilized the Ensemble Bayesian Network (EBN) method to identify causal SNPs of alcoholism based on the verified GAW14 data. Thirteen out of eighteen SNPs directly connected with alcoholism were found concordance with potential risk regions of alcoholism in OMIM database. As a number of SNPs were found contributing to alteration on gene expression, known as expression quantitative trait loci (eQTLs), we further sought to identify chemical compounds acting as regulators of alcoholism genes captured by causal SNPs. Chloroprene and valproic acid were identified as the expression regulators for genes C11orf66 and SALL3 which were captured by alcoholism SNPs, respectively.

  19. Neural Network Analysis of Chemical Compounds in Nonrebreathing Fisher-344 Rat Breath (United States)


    Midterm Exam for EENG 617, Math Modeling of the Central Nervous System, February 1995. 5. Frankel, Donald S., et al. "Use of a Neural Net Computer... Central Nervous System." School of Engineering, Air Force Institute of Technology, Wright-Patterson AFB OH, Winter Quarter 1995. 19. Ruck, Dennis W., et al...Octanone/ Benzofuran 2octbenz 2-Pentanone 2pent n-Pentanal npent o-Dichlorobenzene odi p-Chlorotoluene pchloro Table 22. Chemical Compound Key 53 Appendix E

  20. Application of Quantum Chemical Approximations to Environmental Problems: Prediction of Water Solubility for Nitro Compounds (United States)


    Chemical Society VOL. , NO. xx, XXXX / ENVIRONMENTAL SCIENCE & TECHNOLOGY 9 A Report Documentation Page Form ApprovedOMB No. 0704-0188 Public...Gfus > 0 (2) B 9 ENVIRONMENTAL SCIENCE & TECHNOLOGY / VOL. , NO. xx, XXXX are much faster, than BVP86/TZVP calculations including COSMO/BVP86/TZVP...CL-20 (26), all other compounds (53). c Mean absolute error. VOL. , NO. xx, XXXX / ENVIRONMENTAL SCIENCE & TECHNOLOGY 9 C modified the QSPR

  1. Determining the chemical activity of hydrophobic organic compounds in soil using polymer coated vials

    Directory of Open Access Journals (Sweden)

    Jönsson Jan-Åke


    Full Text Available Abstract Background In soils contaminated by hydrophobic organic compounds, the concentrations are less indicative of potential exposure and distribution than are the associated chemical activities, fugacities and freely dissolved concentrations. The latter can be measured by diffusive sampling into thin layers of polymer, as in, for example, solid phase micro-extraction. Such measurements require equilibrium partitioning of analytes into the polymer while ensuring that the sample is not depleted. We introduce the validation of these requirements based on parallel sampling into polymer layers of different thicknesses. Results Equilibrium sampling devices were made by coating glass vials internally with 3–12 μm thick layers of polydimethylsiloxane (PDMS. These were filled with slurries of a polluted soil and gently agitated for 5 days. The concentrations of 7 polycyclic aromatic hydrocarbons (PAHs in the PDMS were measured. Validation confirmed fulfilment of the equilibrium sampling requirements and high measurement precision. Finally, chemical activities of the PAHs in the soil were determined from their concentrations and activity coefficients in the PDMS. Conclusion PAHs' thermodynamic activities in a soil test material were determined via a method of uptake into PDMS. This can be used to assess chemical exposure and predict diffusion and partitioning processes.

  2. Mining Molecular Pharmacological Effects from Biomedical Text: a Case Study for Eliciting Anti-Obesity/Diabetes Effects of Chemical Compounds. (United States)

    Dura, Elzbieta; Muresan, Sorel; Engkvist, Ola; Blomberg, Niklas; Chen, Hongming


    In the pharmaceutical industry, efficiently mining pharmacological data from the rapidly increasing scientific literature is very crucial for many aspects of the drug discovery process such as target validation, tool compound selection etc. A quick and reliable way is needed to collect literature assertions of selected compounds' biological and pharmacological effects in order to assist the hypothesis generation and decision-making of drug developers. INFUSIS, the text mining system presented here, extracts data on chemical compounds from PubMed abstracts. It involves an extensive use of customized natural language processing besides a co-occurrence analysis. As a proof-of-concept study, INFUSIS was used to search in abstract texts for several obesity/diabetes related pharmacological effects of the compounds included in a compound dictionary. The system extracts assertions regarding the pharmacological effects of each given compound and scores them by the relevance. For each selected pharmacological effect, the highest scoring assertions in 100 abstracts were manually evaluated, i.e. 800 abstracts in total. The overall accuracy for the inferred assertions was over 90 percent.

  3. Characterization of phenols biodegradation by compound specific stable isotope analysis (United States)

    Wei, Xi; Gilevska, Tetyana; Wenzig, Felix; Hans, Richnow; Vogt, Carsten


    Biodegradation of phenol and alkylphenols has been described under both oxic and anoxic conditions. In the absence of molecular oxygen, the degradation of phenolic compounds is initiated by microorganisms through carboxylation, fumarate addition to the methyl moiety or anoxic hydroxylation of the methyl moiety. Comparatively, under aerobic condition, the initiation mechanisms are revealed to be monoxygenation or dihydroxylation for phenol and ring hydroxylation or methyl group oxidation for cresols. While several studies biochemically characterized the enzymes and reaction mechanisms in the relevant degradation pathways, isotope fractionation patterns were rarely reported possibly due to constraints in current analytical methods. In this study, the carbon isotope fractionation patterns upon the degradation of phenol and cresols by several strains were analyzed by using isotope ratio mass spectrometry connected with liquid chromatography (LC-IRMS). The corresponding enrichment factors for carbon (ƐC) have been obtained. Cresols degradation by various strains showed generally moderate carbon isotope fractionation patterns with notable differences. For p-cresol degradation, five strains were examined. The aerobic strain Acinetobacter calcoaceticus NCIMB8250 exploits ring hydroxylation by molecular oxygen as initial reaction, and a ƐC value of -1.4±0.2‰ was obtained. Pseudomonas pseudoalcaligenes NCIMB 9867, an aerobic strain initiating cresols degradation via oxygen-dependent side chain hydroxylation, yielded a ƐC value of -2.3±0.2‰. Under nitrate-reducing conditions, Geobacter metallireducens DSM 7210 and Azoarcus buckelii DSM 14744 attacks p-cresol at the side chain by monohydroxylation using water as oxygen source; the two strains produced ƐC values of -3.6±0.4‰ and -2±0.1‰, accordingly. The sulfate-reducing Desulfosarcina cetonica DSM 7267 activating cresols by fumarate addition to the methyl moiety yielded ƐC values of -1.9±0.2‰ for p

  4. X-231A demonstration of in-situ remediation of DNAPL compounds in low permeability media by soil fracturing with thermally enhanced mass recovery or reactive barrier destruction

    Energy Technology Data Exchange (ETDEWEB)

    Siegrist, R.L. [Oak Ridge National Lab., TN (United States)]|[Colorado School of Mines, Golden, CO (United States). Environmental Science and Engineering Div.; Lowe, K.S. [Oak Ridge National Lab., Grand Junction, CO (United States). Life Sciences Div.; Murdoch, L.D. [FRx, Inc., Cincinnati, OH (United States)]|[Clemson Univ., SC (United States); Slack, W.W. [FRx, Inc., Cincinnati, OH (United States); Houk, T.C. [Lockheed Martin Energy Systems, Piketon, OH (United States)


    The overall goal of the program of activities is to demonstrate robust and cost-effective technologies for in situ remediation of DNAPL compounds in low permeability media (LPM), including adaptations and enhancements of conventional technologies to achieve improved performance for DNAPLs in LPM. The technologies sought should be potential for application at simple, small sites (e.g., gasoline underground storage tanks) as well as at complex, larger sites (e.g., DOE land treatment units). The technologies involved in the X-231A demonstration at Portsmouth Gaseous Diffusion Plant (PORTS) utilized subsurface manipulation of the LPM through soil fracturing with thermally enhanced mass recovery or horizontal barrier in place destruction. To enable field evaluation of these approaches, a set of four test cells was established at the X-231A land treatment unit at the DOE PORTS plant in August 1996 and a series of demonstration field activities occurred through December 1997. The principal objectives of the PORTS X-231A demonstration were to: determine and compare the operational features of hydraulic fractures as an enabling technology for steam and hot air enhanced soil vapor extraction and mass recovery, in situ interception and reductive destruction by zero valent iron, and in situ interception and oxidative destruction by potassium permanganate; determine the interaction of the delivered agents with the LPM matrix adjacent to the fracture and within the fractured zone and assess the beneficial modifications to the transport and/or reaction properties of the LPM deposit; and determine the remediation efficiency achieved by each of the technology strategies.

  5. Diversity selection of compounds based on 'protein affinity fingerprints' improves sampling of bioactive chemical space. (United States)

    Nguyen, Ha P; Koutsoukas, Alexios; Mohd Fauzi, Fazlin; Drakakis, Georgios; Maciejewski, Mateusz; Glen, Robert C; Bender, Andreas


    Diversity selection is a frequently applied strategy for assembling high-throughput screening libraries, making the assumption that a diverse compound set increases chances of finding bioactive molecules. Based on previous work on experimental 'affinity fingerprints', in this study, a novel diversity selection method is benchmarked that utilizes predicted bioactivity profiles as descriptors. Compounds were selected based on their predicted activity against half of the targets (training set), and diversity was assessed based on coverage of the remaining (test set) targets. Simultaneously, fingerprint-based diversity selection was performed. An original version of the method exhibited on average 5% and an improved version on average 10% increase in target space coverage compared with the fingerprint-based methods. As a typical case, bioactivity-based selection of 231 compounds (2%) from a particular data set ('Cutoff-40') resulted in 47.0% and 50.1% coverage, while fingerprint-based selection only achieved 38.4% target coverage for the same subset size. In conclusion, the novel bioactivity-based selection method outperformed the fingerprint-based method in sampling bioactive chemical space on the data sets considered. The structures retrieved were structurally more acceptable to medicinal chemists while at the same time being more lipophilic, hence bioactivity-based diversity selection of compounds would best be combined with physicochemical property filters in practice.

  6. Micro- and Nanostructured Metal Oxide Chemical Sensors for Volatile Organic Compounds (United States)

    Alim, M. A.; Penn, B. G.; Currie, J. R., Jr.; Batra, A. K.; Aggarwal, M. D.


    Aeronautic and space applications warrant the development of chemical sensors which operate in a variety of environments. This technical memorandum incorporates various kinds of chemical sensors and ways to improve their performance. The results of exploratory investigation of the binary composite polycrystalline thick-films such as SnO2-WO3, SnO2-In2O3, SnO2-ZnO for the detection of volatile organic compound (isopropanol) are reported. A short review of the present status of the new types of nanostructured sensors such as nanobelts, nanorods, nanotube, etc. based on metal oxides is presented.

  7. Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups


    Ricardo Infante-Castillo; Samuel P. Hernández-Rivera


    This work presents a new quantitative model to predict the heat of explosion of nitroaromatic compounds using the natural bond orbital (NBO) charge and 15N NMR chemical shifts of the nitro groups (15NNitro) as structural parameters. The values of the heat of explosion predicted for 21 nitroaromatic compounds using the model described here were compared with experimental data. The prediction ability of the model was assessed by the leave-one-out cross-validation method. The cross-validation re...

  8. Free and bound aroma compounds characterization by GC-MS of Negroamaro wine as affected by soil management. (United States)

    Toci, Aline T; Crupi, Pasquale; Gambacorta, Giuseppe; Dipalmo, Tiziana; Antonacci, Donato; Coletta, Antonio


    Negroamaro is an autochthonous wine grape variety of Southern Italy, which is becoming very important for the Italian wine market. The wine aroma is primary affected by the chemical composition of grapes, which can be influenced also by agronomic practices such as soil management. In this study, the free and bound aroma characterization was performed by gas chromatography-mass spectrometry analyses, and the influence of two soil managements (cover cropping and soil tillage) was evaluated. A total of 40 volatile compounds were observed in the wine samples. Alcohols (55.7 mg/L), fatty acids (7.0 mg/L) and esters (6.6 mg/L) were found as the main classes in Negroamaro wine. The results showed that the aroma composition of Negroamaro wine was positively affected by soil tillage probably because of the higher water stress (ψ(s)) recorded in the vines from this treatment. Indeed, among the free volatile compounds, higher contents of esters, carboxylic acids, alcohols, phenolics and acetamides together with lower contents of sulfurs compounds were found in soil tillage wine. Conversely, no difference was observed in glycoside volatile compounds.

  9. Cryptic antifungal compounds active by synergism with polyene antibiotics. (United States)

    Kinoshita, Hiroshi; Yoshioka, Mariko; Ihara, Fumio; Nihira, Takuya


    The majority of antifungal compounds reported so far target the cell wall or cell membrane of fungi, suggesting that other types of antibiotics cannot exert their activity because they cannot penetrate into the cells. Therefore, if the permeability of the cell membrane could be enhanced, many antibiotics might be found to have antifungal activity. We here used the polyene antibiotic nystatin, which binds to ergosterol and forms pores at the cell membrane, to enhance the cellular permeability. In the presence of nystatin, many culture extracts from entomopathogenic fungi displayed antifungal activity. Among all the active extracts, two active components were purified and identified as helvolic acid and terramide A. Because the minimum inhibitory concentration of either compound was reduced four-fold in the presence of nystatin, it can be concluded that this screening method is useful for detecting novel antifungal activity.

  10. Organic Compounds and Trace Elements in Fish Tissue and Bed Sediment in the Delaware River Basin, New Jersey, Pennsylvania, New York, and Delaware, 1998-2000 (United States)

    Romanok, Kristin M.; Fischer, Jeffrey M.; Riva-Murray, Karen; Brightbill, Robin; Bilger, Michael


    As part of the National Water-Quality Assessment (NAWQA) program activities in the Delaware River Basin (DELR), samples of fish tissue from 21 sites and samples of bed sediment from 35 sites were analyzed for a suite of organic compounds and trace elements. The sampling sites, within subbasins ranging in size from 11 to 600 square miles, were selected to represent 5 main land-use categories in the DELR -forest, low-agricultural, agricultural, urban, and mixed use. Samples of both fish tissue and bed sediment were also collected from 4 'large-river' sites that represented drainage areas ranging from 1,300 to 6,800 square miles, areas in which the land is used for a variety of purposes. One or more of the organochlorine compounds-DDT and chlordane metabolites, polychlorinated biphenyls (total PCBs), and dieldrin- were detected frequently in samples collected over a wide geographic area. One or more of these compounds were detected in fish-tissue samples from 92 percent of the sites and in bed-sediment samples from 82 percent of the sites. Concentrations of total DDT, total chlordanes, total PCBs, and dieldrin in whole white suckers and in bed sediment were significantly related to urban/industrial basin characteristics, such as percentage of urban land use and population density. Semi-volatile organic compounds (SVOCs)-total polycyclic aromatic hydrocarbons (PAHs), total phthalates, and phenols- were detected frequently in bed-sediment samples. All three types of SVOCs were detected in samples from at least one site in each land-use category. The highest detection rates and concentrations typically were in samples from sites in the urban and mixed land-use categories, as well as from the large-river sites. Concentrations of total PAHs and total phthalates in bed-sediment samples were found to be statistically related to percentages of urban land use and to population density in the drainage areas represented by the sampling sites. The samples of fish tissue and bed

  11. Reduction of Nitroaromatic Compounds on the Surface of Metallic Iron: Quantum Chemical Study

    Directory of Open Access Journals (Sweden)

    Jerzy Leszczynski


    Full Text Available Abstract: The initial reduction steps of nitroaromatic compounds on the surface of metallic iron have been studied theoretically using nitrobenzene (NB as a representative of nitroaromatic compounds. The quantum chemical cluster approximation within the semiempirical Neglect of Diatomic Differential Overlap for Metal Compounds method was applied to model the Fe(110 crystallographic surface, taken as a representative reactive surface for granular iron. This surface was modeled as a 39-atom two-layer metal cluster with rigid geometry. The associative and dissociative adsorption of nitrobenzene was considered. Based on our quantum chemical analysis, we suggest that the direct electron donation from the metal surface into the π* orbital of NB is a decisive factor responsible for subsequent transformation of the nitro group. Molecularly adsorbed NB interacts with metal iron exclusively through nitro moiety oxygens which occupy tri-coordinated positions on surface The charge transfer from metal to NB of approximately 2 atomic units destablizes the nitro group. As a result, the first dissociation of the N-O bond goes through a relatively low activation barrier. The adsorbed nitrosobenzene is predicted to be a stable surface species, though still quiet labile.

  12. Determination of phenolic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Chao, G.K.J.; Suatoni, J.C.


    Details are given of a procedure for separation and identification of phenolic compounds in aqueous solution by high-performance liquid chromatography. It can also be applied to non-aqueous samples after preliminary isolation of a polar fraction containing the phenolic compounds.

  13. Uptake of iron from different compounds by enteroinvasive Escherichia coli

    Directory of Open Access Journals (Sweden)

    Dall´Agnol Monique


    Full Text Available This work aimed the study of acquisition of iron from different compounds by EIEC strains. Seven serotypes were studied (O28ac.H-, O29:H-, O136:H-, O144:H-, O152:H-, O164:H- and O167:H7-, in a total of 31 strains. All serotypes were able to use distinct iron sources: hemin, hematin, hemoglobin, ovotransferin, lactoferrin, transferrin and ferritin.

  14. [Emission characteristics and hazard assessment analysis of volatile organic compounds from chemical synthesis pharmaceutical industry]. (United States)

    Li, Yan; Wang, Zhe-Ming; Song, Shuang; Xu, Zhi-Rong; Xu, Ming-Zhu; Xu, Wei-Li


    In this study, volatile organic compounds (VOCs) released from chemical synthesis pharmaceutical industry in Taizhou, Zhejiang province were analyzed quantitatively and qualitatively. The total volatile organic compounds (TVOCs) was in the range of 14.9-308.6 mg · m(-3). Evaluation models of ozone formation potentials (OFP) and health risk assessment were adopted to preliminarily assess the environmental impact and health risk of VOCs. The results showed that the values of OFP of VOCs were in the range of 3.1-315.1 mg · m(-3), based on the maximum incremental reactivity, the main principal contribution was toluene, tetrahydrofuran (THF), acetic ether etc. The non-carcinogenic risk and the carcinogen risk fell in the ranges of 9.48 x 10(-7)-4.98 x 10(-4) a(-1) and 3.17 x 10(-5)- 6.33 x 10(-3). The principal contribution of VOCs was benzene, formaldehyde and methylene chloride.

  15. Technology Development and Production of Certain Chemical Platinum Metals Compounds at JSC "Krastsvetmet"

    Institute of Scientific and Technical Information of China (English)



    In recent years JSC "Krastsvetmet" has successfully developed the production of chemically pure compounds of precious metals.Currently methods have been developed and facilities have been provided for industrial production of the following platinum metals compounds:- Rhodium (Ⅲ) chloride hydrate,rhodium (Ⅲ) chloride solution,rhodium ( Ⅲ) nitrate solution,rhodium ( Ⅲ)iodide,rhodium ( Ⅲ) sulfate,hydrated rhodium ( Ⅲ) oxide,ammonium hexachlororodiate,rhodium ( Ⅲ)phosphate solution,rhodium electrolytes;Iridium (Ⅳ) chloride hydrate,iridium (Ⅲ) chloride hydrate,ammonium hexachloroiridate (Ⅳ),hexachloriridium acid solution,hexachloriridium crystalline acid;- Ruthenium (Ⅲ) chloride hydrate,ruthenium (Ⅳ) hydroxide chloride,ruthenium (Ⅳ) hydroxide chloride solution,ammonium hexachlororuthenate,ruthenium (Ⅲ) chloride solution,potassium,diaquaoctachloronitrido diruthenate.The quality of the production meets the requirements of Russian and foreign consumers.

  16. Different anti-adipogenic effects of bio-compounds on primary visceral pre-adipocytes and adipocytes (United States)

    Colitti, Monica; Stefanon, Bruno


    Several natural compounds exhibit strong capacity for decreasing triglyceride accumulation, enhancing lipolysis and inducing apoptosis. The present study reports the anti-adipogenic effects of Silybum marianum (SL), Citrus aurantium (CA), Taraxacum officinale (TO), resveratrol (RE), Curcuma longa (CU), caffeine (CF), oleuropein (OL) and docosahexaenoic acid (DHA) in reducing differentiation and increasing lipolysis and apoptosis. Analyses were performed on human primary visceral pre-adipocytes after 10 (P10) and 20 (P20) days of treatment during differentiation and on mature adipocytes after 7 days of treatment (A7). The percentage of apoptosis induced by TO extract in P10 and P20 cells was significantly higher than that induced by all other compounds and in CTRL cells. Triglyceride accumulation was significantly lower in cells treated with DHA, CF, RE in comparison to cells treated with OL and in CTRL cells. Treatments with CF, DHA and OL significantly incremented lipolysis in P20 cells in comparison to other compounds and in CTRL cells. On the contrary, the treatment of A7 cells with OL, CA and TO compounds significantly increased cell lipolysis. The addition of CF in differentiating P20 pre-adipocytes significantly increased the expression of genes involved in inhibition of adipogenesis, such as GATA2, GATA3, WNT1, WNT3A, SFRP5, and DLK1. Genes involved in promoting adipogenesis such as CCND1, CEBPB and SREBF1 were significantly down-regulated by the treatment. The screening of bioactive compounds for anti-adipogenic effects showed that in differentiating cells TO extract was the most effective in inducing apoptosis and CF and DHA extracts were more efficient in inhibition of differentiation and in induction of cell lipolysis. PMID:27540349

  17. A model explaining and predicting lamb flavour from the aroma-active chemical compounds released upon grilling light lamb loins. (United States)

    Bueno, Mónica; Campo, M Mar; Cacho, Juan; Ferreira, Vicente; Escudero, Ana


    The objective of the work is to understand the role of the different aroma compounds in the perception of the local "lamb flavour" concept. For this, a set of 70 loins (Longissimus dorsi) from approximately seventy day-old Rasa Aragonesa male lambs were grilled and the aroma-active chemicals released during the grilling process were trapped and analyzed. Carbonyl compounds were derivatizated and determined by GC-NCI-MS, whereas other aromatic compounds were directly analyzed by GC-GC-MS. Odour activity values (OAVs) were calculated using their odour threshold values in air. Lamb flavour could be satisfactory explained by a partial least-squares model (74% explained variance in cross-validation) built by the OAVs of 32 aroma-active chemical compounds. The model demonstrates that the lamb flavour concept is the result of a complex balance. Its intensity critically and positively depends to the levels of volatile fatty acids and several dimethylpyrazines while is negatively influenced by the different alkenals and alkadienals. (E,E)-2,4-decadienal and (E)-2-nonenal showed top OAVs.

  18. Water disinfection by solar photocatalysis using compound parabolic collectors

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez, P.; Blanco, J.; Sichel, C.; Malato, S. [Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas (CIEMAT), Plataforma Solar de Almeria (PSA), P.O. Box 22, 04200 Tabernas, Almeria (Spain)


    TiO{sub 2} solar photocatalysis has been proven to be a degradation process for aqueous organic contaminant leading to total mineralisation of a large number of compounds. Furthermore, the interest in using this technique for water disinfection has grown in the last decade. Recent publications have reported photokilling of bacteria and viruses by TiO{sub 2} photocatalysis. Therefore, solar photocatalysis disinfection seems to be a very promising process, which could help to improve public health in rural areas of developing countries. The objective of this work was to assess the feasibility of using TiO{sub 2} solar photocatalysis to disinfect water supplies for future applications in developing countries. This article reviews the viability of solar photocatalysis for disinfection in low cost compound parabolic collectors, using sunlight and titanium dioxide semiconductor, both applied as slurry and supported. We report on the bactericidal action of TiO{sub 2} on a pure culture of Escherichia coli with a low cost photoreactor based on compound parabolic collectors. The influence of different experimental set-ups and parameters are also analysed. The results and potential application of the solar photocatalysis technology to water disinfection are studied within the frame of two research EU projects whose objective consist on the development of a fully autonomous solar reactor system to purify drinking water in remote locations of developing countries.

  19. Modifications in the chemical compounds and sensorial attributes of Engraulis anchoita fillet during marinating process

    Directory of Open Access Journals (Sweden)

    Maria Isabel Yeannes


    Full Text Available Marinated fish are fish products preserved by the combined action of salt and organic acids. The objective of this work was to analyze the variations in the chemical compounds of anchovy fillets that give them sensorial characteristics during the marinating process of Engraulis anchoita. The protein content decreased slightly and the TVB-N level decreased significantly in both the brining and marinating stages. In the marinating stage an increase in the total free aminoacids was observed. The NBV level in the brining and marinating solutions increased during these stages due to the solubilization of the non-protein nitrogenous compounds and the degradation of some protein compounds.The decrease of the contents of protein and TVB-N, and the increase of the acidity and the free aminoacids content during the marinating process give the marinated fillets the characteristic texture and aroma.Peixes marinados são produtos obtidos pela ação combinada de sal e ácidos orgânicos. O presente estudo teve como objetivo avaliar as alterações químicas e sensoriais em filés de anchoita (Engraulis anchoita durante o processo de marinado. O conteúdo de proteína apresentou decréscimo significativo durante a salga. O teor de Bases Voláteis Totais-N-BVT, apresentou uma diminuição considerável durante a salga e marinacão. Na fase de marinado, foi observado um aumento em aminoácidos livres totais. Foi constatada a presença de N-BVT na salmoura e na solução oriunda do processo de obtenção de marinado, devido à solubilização de nitrogênio não protéico, que podem ter sido acrescidos de alguns compostos de degradação protéica. A redução do conteúdo de proteína e N-BVT e o aumento de acidez e de aminoácidos livres gerados durante ou processo de elaboração do marinado fazem com que os filés marinados adquiram textura e aroma característicos.

  20. Extraction of valuable compounds from mangosteen pericarps by hydrothermal assisted sonication (United States)

    Machmudah, Siti; Lestari, Sarah Duta; Shiddiqi, Qifni Yasa'Ash; Widiyastuti, Winardi, Sugeng; Wahyudiono, Kanda, Hideki; Goto, Motonobu


    Valuable compounds, such as xanthone and phenolic compounds, from mangosteen pericarps was extracted by hydrothermal treatment at temperatures of 120-160 °C and pressures of 5 MPa using batch and semi-batch extractor. This method is a simple and environmentally friendly extraction method requiring no chemicals other than water. Under these conditions, there is possibility for the formation of phenolic compounds from mangosteen pericarps from decomposition of bounds between lignin, cellulose, and hemicellulose via autohydrolysis. In order to increase the amount of extracted valuable compounds, sonication pre-treament was performed prior to the hydrothermal extraction process. 30 min of sonication pre-treatment could increase significantly the amount of xanthone and phenolic compounds mangosteen pericarps extraction. In batch-system, the xanthone recovery approach to 100 % at 160 °C with 30 min sonication pre-treatment for 150 min extraction time. Under semi-batch process, the total phenolic compounds in the extract was 217 mg/g sample at 160 °C with 30 min sonication pre-treatment for 150 min total extraction time. The results revealed that hydrothermal extraction assisted sonication pre-treatment is applicable method for the isolation of polyphenolic compounds from other types of biomass and may lead to an advanced plant biomass components extraction technology.

  1. Particle sized-resolved source apportionment of primary and secondary organic tracer compounds at urban and rural locations in Spain

    Directory of Open Access Journals (Sweden)

    B. L. van Drooge


    Full Text Available Atmospheric particulate matter (PM was fractionated in six aerodynamic sizes, > 7.2, 7.2–3, 3–1.5, 1.5–1, 1–0.5, PM > 0.5 μm. Thus, markers of photochemically synthesized organic compounds or combustion sources, either biomass burning or traffic emissions, were predominantly observed in the fraction Important seasonal differences were observed at the rural site. In the PM > 0.5 μm fractions the differences involved predominant soil-sourced compounds in the warm period and mixed combustion sources, photochemical products and vegetation emissions in the cold. Multivariate Curve Resolution Alternating Least Squares showed that these organic aerosols essentially originated from six source components. Four of them reflected primary emissions related with either natural products, e.g. vegetation emissions and up whirled soil dust, or anthropogenic contributions, e.g. combustion products and compounds related with urban life-style activities, mainly vehicular exhausts and tobacco smoking. Two secondary organic aerosol components were identified. They accumulated in the smallest ( 0.5 μm and involved strong or mild photochemical transformations of vegetation precursor molecules, respectively. Toxicologically relevant information was also disclosed with the present approach. Thus, the strong predominance of biomass burning residues at the rural site during the cold period involved atmospheric concentrations of polycyclic aromatic hydrocarbons that were three times higher than at the urban sites and benzo[a]pyrene concentrations above legal recommendations.

  2. Native Fluorescence Detection Methods and Detectors for Naphthalene and/or Other Volatile Organic Compound Vapors (United States)

    Hug, William F. (Inventor); Bhartia, Rohit (Inventor); Reid, Ray D. (Inventor); Lane, Arthur L. (Inventor)


    Naphthalene, benzene, toluene, xylene, and other volatile organic compounds have been identified as serious health hazards. This is especially true for personnel working with JP8 jet fuel and other fuels containing naphthalene as well as other hazardous volatile organic compounds (VOCs). Embodiments of the invention are directed to methods and apparatus for near-real-time in-situ detection and accumulated dose measurement of exposure to naphthalene vapor and other hazardous gaseous VOCs. The methods and apparatus employ excitation of fluorophors native or endogenous to compounds of interest using light sources emitting in the ultraviolet below 300 nm and measurement of native fluorescence emissions in distinct wavebands above the excitation wavelength. The apparatus of some embodiments are cell-phone-sized sensor/dosimeter "badges" to be worn by personnel potentially exposed to naphthalene or other hazardous VOCs. The badge sensor of some embodiments provides both real time detection and data logging of exposure to naphthalene or other VOCs of interest from which both instantaneous and accumulated dose can be determined. The badges employ a new native fluorescence based detection method to identify and differentiate VOCs. The particular focus of some embodiments are the detection and identification of naphthalene while other embodiments are directed to detection and identification of other VOCs like aromatic hydrocarbons such as benzene, toluene, and xylene.

  3. Determination of acidity constants of enolisable compounds by capillary electrophoresis. (United States)

    Mofaddel, N; Bar, N; Villemin, D; Desbène, P L


    Research on the structure-activity relationships of molecules with acidic carbon atoms led us to undertake a feasibility study on the determination of their acidity constants by capillary electrophoresis (CE). The studied molecules had diverse structures and were tetronic acid, acetylacetone, diethylmalonate, Meldrum's acid, 3-methylrhodanine, nitroacetic acid ethyl ester, pyrimidine-2,4,6-trione, 3-oxo-3-phenylpropionic acid ethyl ester, 1-phenylbutan-1,3-dione, 5,5-dimethylcyclohexan-1,3-dione and homophthalic anhydride. The p Ka range explored by CE was therefore very large (from 3 to 12) and p Ka values near 12 were evaluated by mathematical extrapolations. The analyses were carried out in CZE mode using a fused silica capillary grafted (or not) with hexadimethrine. Owing to the electrophoretic behaviour of these compounds according to the pH, their acidity constants could be evaluated and appeared in perfect agreement with the literature data obtained, a few decades ago, by means of potentiometry, spectrometry or conductimetry. The p Ka of homophthalic anhydride and 3-methylrhodanine were evaluated for the first time.

  4. Chemical characterization and mutagenic properties of polycyclic aromatic compounds in sediment from tributaries of the Great Lakes (United States)

    Fabacher, David L.; Schmitt, Christopher J.; Besser, John M.; Mac, Michael J.


    Sediments from four inshore industrial sites and a reference site in the Great Lakes were extracted with solvents and characterized chemically for polycyclic aromatic compounds (PACs). An aqueous phase and a crude organic extract were obtained. The crude organic extract was further resolved into fractions A-2 (polycyclic aromatic hydrocarbons) and A-3 (nitrogen-containing polycyclic aromatic compounds), which were analyzed for PACs by gas chromatography and gas chromatography-mass spectrometry. The extracts and fractions were tested for mutagenicity in three assays: Ames, rat hepatocyte unscheduled DNA synthesis, and Chinese hamster ovary hypoxanthine-guanine phosphoribosyl transferase (CHO/HGPRT). Sediments from the industrial sites contained 27 to 363 μg/g total PACs; the reference site, less than 1 μg/g. Qualitative differences in the residue profiles among the sites were attributable to the probable sources of the PACs (petroleum versus combustion). Only one industrial site yielded measurable (0.1 μg/g or more) concentrations of individual nitrogen-containing PACs. In the Ames assay, only the highest doses of the A-2 fractions from two sites approached positive results. Conversely, the crude organic extract and A-2 and A-3 fractions from all sites induced unscheduled DNA synthesis. Crude organic extracts and the A-2 and A-3 fractions from all industrial sites gave well-defined dose-response relations in the CHO/HGPRT assay. We established the presence of chemical mutagens in sediment that could be correlated with neoplasms in fish from many of the sites; however, the mutagenicity of the sediment extracts was not completely related to the degree of contamination by PACs. We also discuss the utility of mutagenicity assays in the evaluation of complex chemical mixtures and recommend the use of a CHO/HGPRT-type assay in which cells are not required to proliferate in the presence of potential interfering chemicals.

  5. Amino acid modifiers in guayule rubber compounds (United States)

    Tire producers are increasingly interested in biobased materials, including rubber but also as compounding chemicals. An alternative natural rubber for tire use is produced by guayule, a woody desert shrub native to North America. Alternative compounding chemicals include naturally-occurring amino a...

  6. Sulfonamides identified as plant immune-priming compounds in high-throughput chemical screening increase disease resistance in Arabidopsis thaliana

    Directory of Open Access Journals (Sweden)

    Yoshiteru eNoutoshi


    Full Text Available Plant activators are agrochemicals that protect crops from diseases by activating the plant immune system. To isolate lead compounds for use as practical plant activators, we screened 2 different chemical libraries composed of various bioactive substances by using an established screening procedure that can selectively identify immune-priming compounds. We identified and characterized a group of sulfonamide compounds—sulfameter, sulfamethoxypyridazine, sulfabenzamide, and sulfachloropyridazine—among the various isolated candidate molecules. These sulfonamide compounds enhanced the avirulent Pseudomonas-induced cell death of Arabidopsis suspension cell cultures and increased disease resistance in Arabidopsis plants against both avirulent and virulent strains of the bacterium. These compounds did not prevent the growth of pathogenic bacteria in minimal liquid media at 200 µM. They also did not induce the expression of defense-related genes in Arabidopsis seedlings, at least not at 24 and 48 h after treatment, suggesting that they do not act as salicylic acid analogs. In addition, although sulfonamides are known to be folate biosynthesis inhibitors, the application of folate did not restore the potentiation effects of the sulfonamides on pathogen-induced cell death. Our data suggest that sulfonamides potentiate Arabidopsis disease resistance by their novel chemical properties.

  7. Effects of Cu(Ⅱ) or Zn(Ⅱ) on photodegradation of some toxic organic compounds in wastewater by using TiO2 as catalyst

    Institute of Scientific and Technical Information of China (English)


    The effects of Cu (Ⅱ) or Zn (Ⅱ) on the photo-catalytic degradation of some organic chemicals in water, such as acetone, phenol, dyes, and tea saponin were studied. Dyes in wastewater from a textile factory can be effectively degraded by photo-catalysis with TiO2 and ultraviolet light or sunshine, but the reaction rate could be slowed down if copper or zinc salt exists in the solution.

  8. Seaweed allelopathy to corals: are active compounds on, or in, seaweeds? (United States)

    Longo, G. O.; Hay, M. E.


    Numerous seaweeds produce secondary metabolites that are allelopathic to corals. To date, most of the compounds identified in this interaction are lipid-soluble instead of water-soluble. Thus, understanding whether these compounds are stored internally where they would not contact corals, or occur on external surfaces where they could be transferred to corals, is critical to understanding seaweed-coral interactions and to informing realistic experiments on chemically mediated interactions. We conducted field experiments assessing the effects of lipid-soluble extracts from macroalgal surfaces alone versus total lipid-soluble extracts from both internal and external tissues on the coral Pocillopora verrucosa. Extracts of the red algae Amansia rhodantha and Asparagopsis taxiformis, the green alga Chlorodesmis fastigiata, and the brown alga Dictyota bartayresiana suppressed coral photochemical efficiency; in these bioactive species, the total lipid-soluble extracts were not more potent than surface-only extracts despite the concentration of total extracts being many times greater than surface-only extracts. This suggests that previous assays with total extracts may be ecologically meaningful, but also that future assays should be conducted with the simpler, less concentrated, and more ecologically relevant surface extracts. Allelopathic effects of As. taxiformis and C. fastigiata were significantly greater than the effect of D. bartayresiana, with effects of Am. rhodantha intermediate between these groups. Neither surface-only nor total lipid-soluble extracts of the seaweed Turbinaria ornata were allelopathic, and its lack of potency differed significantly from all other species. Our results suggest that lipid-soluble, allelopathic compounds are usually deployed on seaweed surfaces where they can be effective in surface-mediated interactions against other species.

  9. A Comparative Study of Two Quantum Chemical Descriptors in Predicting Toxicity of Aliphatic Compounds towards Tetrahymena pyriformis

    Directory of Open Access Journals (Sweden)

    Altaf Hussain Pandith


    Full Text Available Quantum chemical parameters such as LUMO energy, HOMO energy, ionization energy (I, electron affinity (A, chemical potential (μ, hardness (η electronegativity (χ, philicity (ωα, and electrophilicity (ω of a series of aliphatic compounds are calculated at the B3LYP/6-31G(d level of theory. Quantitative structure-activity relationship (QSAR models are developed for predicting the toxicity (pIGC50 of 13 classes of aliphatic compounds, including 171 electron acceptors and 81 electron donors, towards Tetrahymena pyriformis. The multiple linear regression modeling of toxicity of these compounds is performed by using the molecular descriptor log P (1-octanol/water partition coefficient in conjunction with two other quantum chemical descriptors, electrophilicity (ω and energy of the lowest unoccupied molecular orbital (ELUMO. A comparison is made towards the toxicity predicting the ability of electrophilicity (ω versus ELUMO as a global chemical reactivity descriptor in addition to log P. The former works marginally better in most cases. There is a slight improvement in the quality of regression by changing the unit of IGC50 from mg/L to molarity and by removing the racemates and the diastereoisomers from the data set.

  10. Mechanistic Study of Oxygen Atom Transfer Catalyzed by Rhenium Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Xiaopeng Shan


    Two ionic and one neutral methyl(oxo)rhenium(V) compounds were synthesized and structurally characterized. They were compared in reactivity towards the ligands triphenylphosphane, pyridines, pyridine N-oxides. Assistance from Broensted bases was found on ligand displacement of ionic rhenium compounds as well as nucleophile assistance on oxidation of all compounds. From the kinetic data, crystal structures, and an analysis of the intermediates, a structural formula of PicH{sup +}3{sup -} and mechanisms of ligand displacement and oxidation were proposed.

  11. Removing and recovering gas-phase elemental mercury by Cu(x)Co(3-x)O(4) (0.75sulphur compounds. (United States)

    Mei, Zhijian; Shen, Zhemin; Zhao, Qingjie; Yuan, Tao; Zhang, Yejian; Xiang, Fei; Wang, Wenhua


    The Hg(0) oxidation ability and reusability of Cu(x)Co(3-x)O(4) were investigated in an attempt to improve SO(2) anti-poisoning ability of metal oxide and produce more economic and effective sorbents for the control of Hg(0) emission from combustion processes. The influence of copper content on Cu(x)Co(3-x)O(4)'s (0.75< or = x < or =2.25) oxidation ability of Hg(0) in the presence of SO(2) was investigated. According to the X-ray diffraction, Brunauer-Emmett-Teller (BET) and mass balance analysis on mercury, we found that Cu(1.5)Co(1.5)O(4) showed the highest S(BET) and best Hg(0) oxidation ability. With continuous increase of x from 0.75 to 2.25, Cu(x)Co(3-x)O(4)'s SO(2) anti-poisoning ability increased. The analysis results of the X-ray photoelectron spectroscopy manifested that the adsorptive mercury species on spent Cu(1.5)Co(1.5)O(4) was HgO. The spent Cu(1.5)Co(1.5)O(4) could be regenerated by thermal decomposition at 673K and regenerated Cu(1.5)Co(1.5)O(4) showed higher Hg(0) oxidation ability due to Hg-doping. Regenerated enrichment Hg(0) was collected using activated carbon at an ambient temperature to eliminate the secondary pollution.

  12. Crystallographic properties of fertilizer compounds

    Energy Technology Data Exchange (ETDEWEB)

    Frazier, A.W.; Dillard, E.F.; Thrasher, R.D.; Waerstad, K.R.; Hunter, S.R.; Kohler, J.J.; Scheib, R.M.


    This bulletin is a compilation of crystallographic data collected at NFERC on 450 fertilizer-related compounds. In TVA's fertilizer R and D program, petrographic examination, XRD, and infrared spectroscopy are combined with conventional chemical analysis methods in identifying the individual compounds that occur in fertilizer materials. This handbook brings together the results of these characterization studies and supplemental crystallographic data from the literature. It is in one-compound-per-page, loose-leaf format, ordered alphabetically by IUPAC name. Indexes provided include IUPAC name, formula, group, alternate formula, synonyms, x-ray data, optical data. Tables are given for solids, compounds in commercial MAP and DAP, and matrix materials in phosphate rock.

  13. Pupicidal and repellent activities of Pogostemon cablin essential oil chemical compounds against medically important human vector mosquitoes (United States)

    Gokulakrishnan, J; Kuppusamy, Elumalai; Shanmugam, Dhanasekaran; Appavu, Anandan; Kaliyamoorthi, Krishnappa


    Objective To determine the repellent and pupicidal activities of Pogostemon cablin (P. cablin) chemical compositions were assayed for their toxicity against selected important vector mosquitoes, viz., Aedes aegypti (Ae. aegypti), Anopheles stephensi (An. stephensi) and Culex quinquefasciatus (Cx. quinquefasciatus) (Diptera: Culicidae). Methods The plants dry aerial parts were subjected to hydrodistillation using a modified Clevenger-type apparatus. The composition of the essential oil was analyzed by Gas Chromatography (GC) and GC mass spectrophotometry. Evaluation was carried out in a net cage (45 cm×30 cm×45 cm) containing 100 blood starved female mosquitoes and were assayed in the laboratory condition by using the protocol of WHO 2010. The repellent activity of P. cablin chemical compositions at concentration of 2mg/cm2were applied on skin of fore arm in man and exposed against adult female mosquitoes. The pupicidal activity was determined against selected important vector mosquitoes to concentration of 100 mg/L and mortality of each pupa was recorded after 24 h of exposure to the compounds. Results Chemical constituents of 15 compounds were identified in the oil of P.cablin compounds representing to 98.96%. The major components in essential oil were â-patchoulene, á-guaiene, ã-patchoulene, á-bulnesene and patchouli alcohol. The repellent activity of patchouli alcohol compound was found to be most effective for repellent activity and 2 mg/cm2 concentration provided 100% protection up to 280 min against Ae. aegypti, An. stephensi and Cx. quinquefasciatus, respectively. Similarly, pupae exposed to 100 mg/L concentrations of P. cablin chemical compositions. Among five compounds tested patchouli alcoholwas found to be most effective for pupicidal activity provided 28.44, 26.28 and 25.36 against Ae.aegypti, An.stephensi and Cx. quinquefasciatus, respectively. The percent adult emergence was inversely proportional to the concentration of compounds and directly

  14. Chemical characterisation of three haemolytic compounds from the microalgal species Fibrocapsa japonica (Raphidophyceae)

    NARCIS (Netherlands)

    Fu, M.; Koulman, A; van Rijssel, M; Lutzen, A.; de Boer, M.K.; Tyl, M.R.; Liebezeit, G.


    The molecular Structures of the three main haemolytic compounds (Fj1, Fj2 and Fj3) isolated from the ichthyotoxic microalgal species Fibrocapsa japonica have been investigated by NMR, LC-ESI-MS, ESI-MS-MS, IR, GC-MS and GC-HRMS methods. They are polyunsaturated fatty acids which we identified as: 6,

  15. Characterizing the Chemical Complexity of Semi-Volatile Organic Compounds from Biomass Burning in Amazonia (United States)

    Wernis, R. A.; Yee, L.; Isaacman-VanWertz, G. A.; Kreisberg, N. M.; de Sá, S. S.; Liu, Y.; Martin, S. T.; Alexander, L.; Palm, B. B.; Hu, W.; Campuzano Jost, P.; Day, D. A.; Jimenez, J. L.; Artaxo, P.; Viegas, J.; Manzi, A. O.; Souza, R. A. F. D.; Hering, S. V.; Goldstein, A. H.


    Aerosols are a source of great uncertainty in radiative forcing predictions and have poorly understood impacts on human health. In many environments, biomass burning contributes a significant source of primary aerosol as well as reactive gas-phase precursors that can form secondary organic aerosol (SOA). One class of these precursors, semi-volatile organic compounds (SVOCs), has been shown to have a large contribution to the amount of SOA formed from fire emissions. At present, SVOC emissions from biomass burning are poorly constrained and understanding their contributions to SOA formation is an important research challenge. In the Amazonian dry season, biomass burning is a major source of gases and aerosols reducing regional air quality. As part of the GoAmazon 2014/5 field campaign, we deployed the Semi-Volatile Thermal desorption Aerosol Gas Chromatograph (SV-TAG) instrument at the rural T3 site, 60 km to the west of Manaus, Brazil to measure hourly concentrations of SVOCs in the gas and particle phases. This comprehensive technique detects thousands of compounds, enabling the discovery of previously unidentified compounds. In this work we explore compounds for which a correlation with well-known biomass burning tracers is observed to discover the identities of new tracers. We discuss contributions to the total organic aerosol from well-known, rarely reported and newly-identified biomass burning tracers. We find that levoglucosan, perhaps the most commonly used particle phase biomass burning tracer, contributed 0.6% and 0.3% of total organic aerosol in the dry and wet seasons, respectively.

  16. A New Natural Compound with Cytotoxic Activity from Tripterygium hypoglaucum

    Institute of Scientific and Technical Information of China (English)

    LI Wei; WANG Fang; ZHAO Yu-qing


    Objective To find antitumor cOnstituents from Tripterygium hypoglaucum.Methods The chloroform extract of T.hypoglaucum was separated by silica gel column chromatography and preparative HPLC.The structures of compounds isolated were identified by spectral analysis and chemical evidence.Results Seven compounds were isolated and identified as rhein ethyl ester(1),chrysophenol(2),physcion(3),emodin(4),wilfordine(5),wilforgine(6),and wilforine(7).The cytotoxic activities of the compounds against cancer cell lines were assayed.Conclusion Compound 1 is a new natural compound with strong activities against human cancer cell lines (A2780 and OVCAR-3).Compounds 2-4 are isolated from this genus plants for the first time.The possible structure-activity relationship among compounds 1-4 shows that the methoxy group or oxyethyl moiety might be responsible for the cytotoxity.

  17. Biodegradable compounds: Rheological, mechanical and thermal properties (United States)

    Nobile, Maria Rossella; Lucia, G.; Santella, M.; Malinconico, M.; Cerruti, P.; Pantani, R.


    Recently great attention from industry has been focused on biodegradable polyesters derived from renewable resources. In particular, PLA has attracted great interest due to its high strength and high modulus and a good biocompatibility, however its brittleness and low heat distortion temperature (HDT) restrict its wide application. On the other hand, Poly(butylene succinate) (PBS) is a biodegradable polymer with a low tensile modulus but characterized by a high flexibility, excellent impact strength, good thermal and chemical resistance. In this work the two aliphatic biodegradable polyesters PBS and PLA were selected with the aim to obtain a biodegradable material for the industry of plastic cups and plates. PBS was also blended with a thermoplastic starch. Talc was also added to the compounds because of its low cost and its effectiveness in increasing the modulus and the HDT of polymers. The compounds were obtained by melt compounding in a single screw extruder and the rheological, mechanical and thermal properties were investigated. The properties of the two compounds were compared and it was found that the values of the tensile modulus and elongation at break measured for the PBS/PLA/Talc compound make it interesting for the production of disposable plates and cups. In terms of thermal resistance the compounds have HDTs high enough to contain hot food or beverages. The PLA/PBS/Talc compound can be, then, considered as biodegradable substitute for polystyrene for the production of disposable plates and cups for hot food and beverages.

  18. [Progress in predicting animal feed intake of plant secondary compounds by spectral analysis]. (United States)

    Wang, Yuan-Su; Hong, Fu-Zeng; Wang, Kun


    Study on feed intake of phytophagic animals is a key issue in promoting animal productivity and conservation of wild life. However, how to accurately predict the feed intake of grazing animal and wild life is a long remaining problem. Under the mechanism of co-evolution, plant produces secondary compounds such as phenolics, terpenoids and nitrogen-containing compounds to avoid or reduce animal herbivorous damage as a defensive strategy, while animal attained detoxification capacity of biotransforming and mineralizing the compounds by microbial activities and reactions such as hydrolysis and reduction. The attributes of feedstuff and the amount of a particular feed consumed by the animal affect directly the urinary excretion of secondary metabolites. Plant secondary compounds and their metabolites can be efficiently extracted, separated and structure-identified by spectroscopic analytic method. Then the feed intake of the animal can be accurately measured or predicted by the inference model of concentration-ratio that is based on the regression of correlating the secondary metabolites to the precursors in plant. Aromatic compounds, an universal occurrence in vascular plants, play an important role in predicting feed intake of ruminants. Progresses have been made all-around about the new method. Intensive studies have found that different species and developing stage of plant have varying kinds and levels of secondary compounds, and the age, gender and type of animal have different capacity of metabolizing the compounds. Increasing concentrations of the compounds in the diet led to a dose-dependent decrease in food intake best described as an exponential decay. Animals that had not previously been exposed to the compounds ate significantly more when first offered food containing the compound than on subsequent days. Advanced spectroscopic analytic method has been developed and widely applied in extraction (e. g. microwave assisted extraction and ultrasonic extraction

  19. Offset Compound Gear Drive (United States)

    Stevens, Mark A.; Handschuh, Robert F.; Lewicki, David G.


    The Offset Compound Gear Drive is an in-line, discrete, two-speed device utilizing a special offset compound gear that has both an internal tooth configuration on the input end and external tooth configuration on the output end, thus allowing it to mesh in series, simultaneously, with both a smaller external tooth input gear and a larger internal tooth output gear. This unique geometry and offset axis permits the compound gear to mesh with the smaller diameter input gear and the larger diameter output gear, both of which are on the same central, or primary, centerline. This configuration results in a compact in-line reduction gear set consisting of fewer gears and bearings than a conventional planetary gear train. Switching between the two output ratios is accomplished through a main control clutch and sprag. Power flow to the above is transmitted through concentric power paths. Low-speed operation is accomplished in two meshes. For the purpose of illustrating the low-speed output operation, the following example pitch diameters are given. A 5.0 pitch diameter (PD) input gear to 7.50 PD (internal tooth) intermediate gear (0.667 reduction mesh), and a 7.50 PD (external tooth) intermediate gear to a 10.00 PD output gear (0.750 reduction mesh). Note that it is not required that the intermediate gears on the offset axis be of the same diameter. For this example, the resultant low-speed ratio is 2:1 (output speed = 0.500; product of stage one 0.667 reduction and stage two 0.750 stage reduction). The design is not restricted to the example pitch diameters, or output ratio. From the output gear, power is transmitted through a hollow drive shaft, which, in turn, drives a sprag during which time the main clutch is disengaged.

  20. Separation of neutral compounds by microemulsion electrokinetic chromatography

    DEFF Research Database (Denmark)

    Gabel-Jensen, Charlotte; Hansen, Steen Honore'; Pedersen-Bjergaard, S


    The selectivity of microemulsion electrokinetic chromatography (MEEKC) was studied utilizing some uncharged model compounds like aromatic amides, steroids, and esters of nicotinic acid. The cosurfactant of the microemulsion was found to be the most important factor affecting the selectivity...

  1. Detection of Two Phosphorus Containing Anacardic Compounds by Paper Chromatography

    Directory of Open Access Journals (Sweden)

    K. Sridharan


    Full Text Available A method based on paper chromatography for detection and determination of tris-tetrahydroanacardoxy phosphite and tris-(2 terat-hydroanacardoxyethyl-phosphite. The Rf values for these compounds in four solvent systems are recorded.

  2. Compounds in food packaging materials

    DEFF Research Database (Denmark)

    Rosenmai, Anna Kjerstine

    Food contact materials (FCMs) are sources of food contamination and human chemical exposure. Some chemicals in these materials are known to cause adverse effects, but many are poorly characterized for their potential toxicological hazards making risk assessment a challenge. The aim of the project....... It is recommended to test more FCMs of paper and board with the strategy to obtain information on other potentially problematic compounds present in these materials. The presented data overall suggest that some compounds present in FCMs or suspected of being used can exert endocrine activities in vitro, though...... the implications of these findings with respect to effects in humans and exposure to humans remain largely unknown. Nevertheless, it is of concern that so many of the materials and compounds led to effects and calls for further studies to be conducted. The data obtained in this PhD can be used as a prioritization...

  3. Degradation of recalcitrant compounds by catechol-driven Fenton reaction

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez, J.; Contreras, D.; Oviedo, C.; Freer, J.; Baeza, J. [Renewable Resources Lab., Univ. de Concepcion, Concepcion (Chile)


    Dihydroxybenzenes are able to reduce Fe(III) and promote fenton reaction. The Catechol/Fe(III)/H{sub 2}O{sub 2} system has been successfully used to degrade different compounds, being in all cases more efficient than Fe(II)-Fenton reaction. In this paper the possibilities for using the catechol-driven fenton reaction to degrade recalcitrant compounds such as Fe(III)-EDTA complex and veratryl alcohol are reviewed. (orig.)

  4. Analysis of common and specific mechanisms of liver function affected by nitrotoluene compounds.

    Directory of Open Access Journals (Sweden)

    Youping Deng

    Full Text Available BACKGROUND: Nitrotoluenes are widely used chemical manufacturing and munitions applications. This group of chemicals has been shown to cause a range of effects from anemia and hypercholesterolemia to testicular atrophy. We have examined the molecular and functional effects of five different, but structurally related, nitrotoluenes on using an integrative systems biology approach to gain insight into common and disparate mechanisms underlying effects caused by these chemicals. METHODOLOGY/PRINCIPAL FINDINGS: Sprague-Dawley female rats were exposed via gavage to one of five concentrations of one of five nitrotoluenes [2,4,6-trinitrotoluene (TNT, 2-amino-4,6-dinitrotoluene (2ADNT 4-amino-2,6-dinitrotoulene (4ADNT, 2,4-dinitrotoluene (2,4DNT and 2,6-dinitrotoluene (2,6DNT] with necropsy and tissue collection at 24 or 48 h. Gene expression profile results correlated well with clinical data and liver histopathology that lead to the concept that hematotoxicity was followed by hepatotoxicity. Overall, 2,4DNT, 2,6DNT and TNT had stronger effects than 2ADNT and 4ADNT. Common functional terms, gene expression patterns, pathways and networks were regulated across all nitrotoluenes. These pathways included NRF2-mediated oxidative stress response, aryl hydrocarbon receptor signaling, LPS/IL-1 mediated inhibition of RXR function, xenobiotic metabolism signaling and metabolism of xenobiotics by cytochrome P450. One biological process common to all compounds, lipid metabolism, was found to be impacted both at the transcriptional and lipid production level. CONCLUSIONS/SIGNIFICANCE: A systems biology strategy was used to identify biochemical pathways affected by five nitroaromatic compounds and to integrate data that tie biochemical alterations to pathological changes. An integrative graphical network model was constructed by combining genomic, gene pathway, lipidomic, and physiological endpoint results to better understand mechanisms of liver toxicity and

  5. Relationship between the elemental composition of grapeyards and bioactive compounds in the Cabernet Sauvignon grapes Vitis vinífera harvested in Mexico. (United States)

    Acuña-Avila, Pedro Estanislao; Vásquez-Murrieta, María Soledad; Franco Hernández, Marina Olivia; López-Cortéz, Ma del Socorro


    The red grape Vitis vinífera is an important source of phenolic compounds, which can prevent disease if included as a part of a diet. The levels of these compounds in grapes have been associated with various environmental factors, such as climate, soil composition, and biotic stress. The purpose of this study was to determine the relationship between the elemental compositions of the soil and the grapes and the presence of bioactive compounds, such as catechin, epicatechin, piceid and resveratrol. Ethanol-based extracts of red grapes were used to quantify total and individual phenolic compounds by HPLC. It was observed that the elemental compositions of the soil and the grapes were related to their locations within different wine-producing regions. A principal component analysis showed a relationship between high metal content (Sr, Mn, Si and Pb) and higher concentrations of antioxidants in the grapes.

  6. A cell-based fascin bioassay identifies compounds with potential anti-metastasis or cognition-enhancing functions

    Directory of Open Access Journals (Sweden)

    Robert Kraft


    The actin-bundling protein fascin is a key mediator of tumor invasion and metastasis and its activity drives filopodia formation, cell-shape changes and cell migration. Small-molecule inhibitors of fascin block tumor metastasis in animal models. Conversely, fascin deficiency might underlie the pathogenesis of some developmental brain disorders. To identify fascin-pathway modulators we devised a cell-based assay for fascin function and used it in a bidirectional drug screen. The screen utilized cultured fascin-deficient mutant Drosophila neurons, whose neurite arbors manifest the ‘filagree’ phenotype. Taking a repurposing approach, we screened a library of 1040 known compounds, many of them FDA-approved drugs, for filagree modifiers. Based on scaffold distribution, molecular-fingerprint similarities, and chemical-space distribution, this library has high structural diversity, supporting its utility as a screening tool. We identified 34 fascin-pathway blockers (with potential anti-metastasis activity and 48 fascin-pathway enhancers (with potential cognitive-enhancer activity. The structural diversity of the active compounds suggests multiple molecular targets. Comparisons of active and inactive compounds provided preliminary structure-activity relationship information. The screen also revealed diverse neurotoxic effects of other drugs, notably the ‘beads-on-a-string’ defect, which is induced solely by statins. Statin-induced neurotoxicity is enhanced by fascin deficiency. In summary, we provide evidence that primary neuron culture using a genetic model organism can be valuable for early-stage drug discovery and developmental neurotoxicity testing. Furthermore, we propose that, given an appropriate assay for target-pathway function, bidirectional screening for brain-development disorders and invasive cancers represents an efficient, multipurpose strategy for drug discovery.

  7. Characterization of rhenium compounds obtained by electrochemical synthesis after aging process

    Energy Technology Data Exchange (ETDEWEB)

    Vargas-Uscategui, Alejandro, E-mail: [Departamento de Ingeniería de Minas, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Tupper Av. 2069, Santiago (Chile); Mosquera, Edgar [Laboratorio de Materiales a Nanoescala, Departamento de Ciencia de los Materiales, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Tupper Av. 2069, Santiago (Chile); López-Encarnación, Juan M. [Department of Mathematics-Physics and Department of Chemistry, University of Puerto Rico at Cayey, 205 Ave. Antonio R. Barceló, Cayey, PR 00736, USA. (Puerto Rico); Chornik, Boris [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Blanco Encalada Av. 2008, Santiago (Chile); Katiyar, Ram S. [Department of Physics and Institute for Functional Nanomaterials, University of Puerto Rico San Juan, San Juan, PR 00931-3343 (United States); Cifuentes, Luis [Departamento de Ingeniería de Minas, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Tupper Av. 2069, Santiago (Chile)


    The proper identification of the molecular nature of the aged rhenium compound obtained by means of electrodeposition from an alkaline aqueous electrolyte was determined. Chemical, structural and vibrational experimental characterization of the aged Re compound showed agreement with quantum-computations, thereby allowing the unambiguous identification of the Re compound as H(ReO{sub 4})H{sub 2}O. - Graphical abstract: Rhenium oxides were electrodeposited on a copper surface and after environmental aging was formed the H(ReO{sub 4})H{sub 2}O compound. The characterization of the synthesized material was made through the comparison of experimental evidence with quantum mechanical computations carried out by means of density functional theory (DFT). - Highlights: • Aged rhenium compound obtained by means of electrodeposition was studied. • The study was made by combining experimental and DFT-computational information. • The aged electrodeposited material is consistent with the H(ReO{sub 4})H{sub 2}O compound.

  8. Tricyclic pyrone compounds prevent aggregation and reverse cellular phenotypes caused by expression of mutant huntingtin protein in striatal neurons

    Directory of Open Access Journals (Sweden)

    McMurray Cynthia T


    Full Text Available Abstract Background Huntington's disease (HD is a progressive neurodegenerative disorder caused by a CAG repeat expansion mutation in the coding region of a novel gene. The mechanism of HD is unknown. Most data suggest that polyglutamine-mediated aggregation associated with expression of mutant huntingtin protein (mhtt contributes to the pathology. However, recent studies have identified early cellular dysfunctions that preclude aggregate formation. Suppression of aggregation is accepted as one of the markers of successful therapeutic approaches. Previously, we demonstrated that tricyclic pyrone (TP compounds efficiently inhibited formation of amyloid-β (Aβ aggregates in cell and mouse models representing Alzheimer's Disease (AD. In the present study, we aimed to determine whether TP compounds could prevent aggregation and restore early cellular defects in primary embryonic striatal neurons from animal model representing HD. Results TP compounds effectively inhibit aggregation caused by mhtt in neurons and glial cells. Treatment with TP compounds also alleviated cholesterol accumulation and restored clathrin-independent endocytosis in HD neurons. Conclusion We have found that TP compounds not only blocked mhtt-induced aggregation, but also alleviated early cellular dysfunctions that preclude aggregate formation. Our data suggest TP molecules may be used as lead compounds for prevention or treatment of multiple neurodegenerative diseases including HD and AD.

  9. Meteorological and Chemical Behavior of Gaseous Sulfur Compounds in and around an Urban Valley

    Directory of Open Access Journals (Sweden)

    Sang-Keun Song


    Full Text Available The effects of photochemical oxidation of reduced sulfur compounds (RSCs: H2S, CH3SH, DMS, and DMDS on SO2 production were evaluated at high (HV and low ventilation (LV conditions, based on a CALPUFF dispersion model coupled with photo-chemical oxidation mechanisms for four RSCs. The RSC emission concentrations used in the modeling were measured in and around an urban valley during a field campaign held in October 2008. SO2 production with LV (up to 156 ppb at 0900 LST was found to be significantly higher than that with HV (up to 30 ppb. SO2 produced by photochemical oxidation of RSCs with LV (78% of total SO2 concentrations was much higher than that with HV (27%, while the predominant RSC species were similar: DMDS (>= 60% of the total contributions with HV and LV when compared to three other RSCs (< 20%. The difference in SO2 concentration between HV and LV might be caused by the combined effects of photochemical oxidation of RSCs and ventilation condition.

  10. Analytical interferences of mercuric chloride preservative in environmental water samples: Determination of organic compounds isolated by continuous liquid-liquid extraction or closed-loop stripping (United States)

    Foreman, W.T.; Zaugg, S.D.; Falres, L.M.; Werner, M.G.; Leiker, T.J.; Rogerson, P.F.


    Analytical interferences were observed during the determination of organic compounds in groundwater samples preserved with mercuric chloride. The nature of the interference was different depending on the analytical isolation technique employed. (1) Water samples extracted with dichloromethane by continuous liquid-liquid extraction (CLLE) and analyzed by gas chromatography/mass spectrometry revealed a broad HgCl2 'peak' eluting over a 3-5-min span which interfered with the determination of coeluting organic analytes. Substitution of CLLE for separatory funnel extraction in EPA method 508 also resulted in analytical interferences from the use of HgCl2 preservative. (2) Mercuric chloride was purged, along with organic contaminants, during closed-loop stripping (CLS) of groundwater samples and absorbed onto the activated charcoal trap. Competitive sorption of the HgCl2 by the trap appeared to contribute to the observed poor recoveries for spiked organic contaminants. The HgCl2 was not displaced from the charcoal with the dichloromethane elution solvent and required strong nitric acid to achieve rapid, complete displacement. Similar competitive sorption mechanisms might also occur in other purge and trap methods when this preservative is used.

  11. Bioactivity of volatile organic compounds produced by Pseudomonas tolaasii

    Directory of Open Access Journals (Sweden)

    Pietro eLo Cantore


    Full Text Available Pseudomonas tolaasii is the main bacterial pathogen of several mushroom species. In this paper we report that strains of P. tolaasii produce volatile substances inducing in vitro mycelia growth inhibition of Pleurotus ostreatus and P. eryngii, and Agaricus bisporus and P. ostreatus basidiome tissue blocks brown discoloration. P. tolaasii strains produced the volatile ammonia but not hydrogen cyanide. Among the volatiles detected by GC-MS, methanethiol, dimethyl disulfide, and 1-undecene were identified. The latter, when assayed individually as pure compounds, led to similar effects noticed when P. tolaasii volatiles natural blend was used on mushrooms mycelia and basidiome tissue blocks. Furthermore, the natural volatile mixture, resulted toxic toward lettuce and broccoli seedling growth. In contrast, pure volatiles showed different activity according to their nature and/or doses applied. Indeed, methanethiol resulted toxic at all the doses used, while dimethyl disulfide toxicity was assessed till a quantity of 1.25 µg, below which it caused, together with 1-undecene ( 10 µg, broccoli growth increase.

  12. Crystal Structure and Photochromism of a Novel Organic Compound Condensed by Pyrazolone with Thiosemicarbazide

    Institute of Scientific and Technical Information of China (English)

    LIU, Guang-Fei; LIU, Lang; JlA, Dian-Zeng; ZHANG, Li


    A new photochromic organic compound of thiosemicarbazone, 4-(p-bromo-α-methylaminothiocarbonyl hydrazonobenzal)-2,5-dihydro-3-methyl-5-oxo-l-phenyl pyrazole, was synthesized and characterized by elemental analyses, IR, 1H NMR spectra, and X-ray single-crystal diffraction analysis. The compound exhibited an interesting photochromism in the solid state when irradiated by ultraviolet light at 365 nm. The photochromic kinetics was studied by the time-dependent powder UV-Vis reflectance spectra. The intermolecular and intramolecular hydrogen-bonding interactions may be responsible for the photochromic phenomenon.

  13. A detailed chemical kinetic model for pyrolysis of the lignin model compound chroman

    Directory of Open Access Journals (Sweden)

    James Bland


    Full Text Available The pyrolysis of woody biomass, including the lignin component, is emerging as a potential technology for the production of renewable fuels and commodity chemicals. Here we describe the construction and implementation of an elementary chemical kinetic model for pyrolysis of the lignin model compound chroman and its reaction intermediate ortho-quinone methide (o-QM. The model is developed using both experimental and theoretical data, and represents a hybrid approach to kinetic modeling that has the potential to provide molecular level insight into reaction pathways and intermediates while accurately describing reaction rates and product formation. The kinetic model developed here can replicate all known aspects of chroman pyrolysis, and provides new information on elementary reaction steps. Chroman pyrolysis is found to proceed via an initial retro-Diels–Alder reaction to form o-QM + ethene (C2H4, followed by dissociation of o-QM to the C6H6 isomers benzene and fulvene (+ CO. At temperatures of around 1000–1200 K and above fulvene rapidly isomerizes to benzene, where an activation energy of around 270 kJ mol-1 is required to reproduce experimental observations. A new G3SX level energy surface for the isomerization of fulvene to benzene supports this result. Our modeling also suggests that thermal decomposition of fulvene may be important at around 950 K and above. This study demonstrates that theoretical protocols can provide a significant contribution to the development of kinetic models for biomass pyrolysis by elucidating reaction mechanisms, intermediates, and products, and also by supplying realistic rate coefficients and thermochemical properties.

  14. On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Fayet, Guillaume [Laboratoire d' Electrochimie et Chimie Analytique, CNRS UMR-7575, Ecole Nationale Superieure de Chimie de Paris, 11 rue P. et M. Curie, 75231 Paris Cedex 05 (France); Institut National de l' Environnement Industriel et des Risques (INERIS), Parc Technologique Alata, BP2, 60550 Verneuil-en-Halatte (France); Rotureau, Patricia, E-mail: [Institut National de l' Environnement Industriel et des Risques (INERIS), Parc Technologique Alata, BP2, 60550 Verneuil-en-Halatte (France); Joubert, Laurent; Adamo, Carlo [Laboratoire d' Electrochimie et Chimie Analytique, CNRS UMR-7575, Ecole Nationale Superieure de Chimie de Paris, 11 rue P. et M. Curie, 75231 Paris Cedex 05 (France)


    This work presents a new approach to predict thermal stability of nitroaromatic compounds based on quantum chemical calculations and on quantitative structure-property relationship (QSPR) methods. The data set consists of 22 nitroaromatic compounds of known decomposition enthalpy (taken as a macroscopic property related to explosibility) obtained from differential scanning calorimetry. Geometric, electronic and energetic descriptors have been selected and computed using density functional theory (DFT) calculation to describe the 22 molecules. First approach consisted in looking at their linear correlations with the experimental decomposition enthalpy. Molecular weight, electrophilicity index, electron affinity and oxygen balance appeared as the most correlated descriptors (respectively R{sup 2} = 0.76, 0.75, 0.71 and 0.64). Then multilinear regression was computed with these descriptors. The obtained model is a six-parameter equation containing descriptors all issued from quantum chemical calculations. The prediction is satisfactory with a correlation coefficient R{sup 2} of 0.91 and a predictivity coefficient R{sub cv}{sup 2} of 0.84 using a cross validation method.

  15. A chemical compound that stimulates the human homologous recombination protein RAD51. (United States)

    Jayathilaka, Krishanthi; Sheridan, Sean D; Bold, Tyler D; Bochenska, Katarzyna; Logan, Hillary L; Weichselbaum, Ralph R; Bishop, Douglas K; Connell, Philip P


    RAD51 and other members of the RecA family of strand exchange proteins assemble on ssDNA to form presynaptic filaments, which carry out the central steps of homologous recombination. A microplate-based assay was developed for high-throughput measurement of hRAD51 filament formation on ssDNA. With this method, a 10,000 compound library was screened, leading to the identification of a small molecule (RS-1) that enhances hRAD51 binding in a wide range of biochemical conditions. Salt titration experiments showed that RS-1 can enhance filament stability. Ultrastructural analysis of filaments formed on ssDNA showed that RS-1 can increase both protein-DNA complex lengths and the pitch of helical filament turns. RS-1 stimulated hRAD51-mediated homologous strand assimilation (D-loop) activity by at least 5- to 11-fold, depending on the condition. This D-loop stimulation occurred even in the presence of Ca(2+) or adenylyl-imidodiphosphate, indicating that the mechanism of stimulation was distinct from that conferred by Ca(2+) and/or inhibition of ATPase. No D-loop activity was observed in the absence of a nucleotide triphosphate cofactor, indicating that the compound does not substitute for this requirement. These results indicate that RS-1 enhances the homologous recombination activity of hRAD51 by promoting the formation of active presynaptic filaments. Cell survival assays in normal neonatal human dermal fibroblasts demonstrated that RS-1 promotes a dose-dependent resistance to the cross-linking chemotherapeutic drug cisplatin. Given that RAD51-dependent recombination is a major determinant of cisplatin resistance, RS-1 seems to function in vivo to stimulate homologous recombination repair proficiency. RS-1 has many potential applications in both research and medical settings.

  16. Crystal Chemistry of the New Families of Interstitial Compounds R6Mg23C (R = La, Ce, Pr, Nd, Sm, or Gd) and Ce6Mg23Z (Z = C, Si, Ge, Sn, Pb, P, As, or Sb). (United States)

    Wrubl, Federico; Manfrinetti, Pietro; Pani, Marcella; Solokha, Pavlo; Saccone, Adriana


    The crystal chemical features of the new series of compounds R6Mg23C with R = La-Sm or Gd and Ce6Mg23Z with Z = C, Si, Ge, Sn, Pb, P, As, or Sb have been studied by means of single-crystal and powder X-ray diffraction techniques. All phases crystallize with the cubic Zr6Zn23Si prototype (cF120, space group Fm3̅m, Z = 4), a filled variant of the Th6Mn23 structure. While no Th6Mn23-type binary rare earth-magnesium compound is known to exist, the addition of a third element Z (only 3 atom %), located into the octahedral cavity of the Th6Mn23 cell (Wyckoff site 4a), stabilizes this structural arrangement and makes possible the formation of the ternary R6Mg23Z compounds. The results of both structural and topological analyses as well as of LMTO electronic structure calculations show that the interstitial element plays a crucial role in the stability of these phases, forming a strongly bonded [R6Z] octahedral moiety spaced by zeolite cage-like [Mg45] clusters. Considering these two building units, the crystal structure of these apparently complex intermetallics can be simplified to the NaCl-type topology. Moreover, a structural relationship between RMg3 and R6Mg23C compounds has been unveiled; the latter can be described as substitutional derivatives of the former. The geometrical distortions and the consequent symmetry reduction that accompany this transformation are explicitly described by means of the Bärnighausen formalism within group theory.

  17. Evaluation of Antioxidant Activity, Polyphenolic Compounds, Amino Acids and Mineral Elements of Representative Genotypes of Lonicera edulis

    Directory of Open Access Journals (Sweden)

    Jiri Sochor


    Full Text Available The aim of this study was to evaluate the bioactive substances in 19 berry cultivars of edible honeysuckle (Lonicera edulis. A statistical evaluation was used to determine the relationship between the content of selected bioactive substances and individual cultivars. Regarding mineral elements, the content of sodium was measured using potentiometry and spectrophotometry. The content of selected polyphenolic compounds with high antioxidant activity was determined by a HPLC–UV/ED method. The total amount of polyphenols was determined by the Folin-Ciocalteu method. The antioxidant activity was determined using five methods (DPPH, FRAP, ABTS, FR and DMPD that differ in their principles. The content of 13 amino acids was determined by ion-exchange chromatography. The experimental results obtained for the different cultivars were evaluated and compared by statistical and bioinformatic methods. A unique feature of this study lies in the exhaustive analysis of the chosen parameters (amino acids, mineral elements, polyphenolic compounds and antioxidant activity during one growing season.

  18. Country-specific chemical signatures of persistent environmental compounds in breast milk

    DEFF Research Database (Denmark)

    Krysiak-Baltyn, Konrad; Toppari, J.; Skakkebaek, N.E.;


    Recent reports have confirmed a worldwide increasing trend of testicular cancer incidence, and a conspicuously high prevalence of this disease and other male reproductive disorders, including cryptorchidism and hypospadias, in Denmark. In contrast, Finland, a similarly industrialized Nordic country......, exhibits much lower incidences of these disorders. The reasons behind the observed trends are unexplained, but environmental endocrine disrupting chemicals (EDCs) that affect foetal testis development are probably involved. Levels of persistent chemicals in breast milk can be considered a proxy...... for exposure of the foetus to such agents. Therefore, we undertook a comprehensive ecological study of 121 EDCs, including the persistent compounds dioxins, polychlorinated biphenyls (PCBs), pesticides and flame retardants, and non-persistent phthalates, in 68 breast milk samples from Denmark and Finland...

  19. Antibacterial activity and chemical compounds of leaves and branches of Protium hebetatum

    Directory of Open Access Journals (Sweden)



    Full Text Available ABSTRACT The extracts and fractions of leaves and branches of Protium hebetatum D. C. Daly (Burseraceae were investigated for their antibacterial activity and chemical composition. The methanol extract of branches (EMG was considered active against the Escherichia coli and the Proteus vulgaris, showing an inhibition zone of 13 mm, and was selected for bioassay-guided phytochemical fractionation. From the technique of broth microdilution, the extract was considered a moderate inhibitor against Staphylococcus aureus, Pseudomonas aeruginosa and Enterococcus faecalis, with a minimum inhibitory concentration (MIC of 1 mg/mL. The dichloromethane fraction was considered a moderate inhibitor against S. aureus (MIC of 1 mg/mL and a potent inhibitor against E. faecalis (MIC of 0.5 mg/mL. F1, F2, F5 and F6 from chromatographic column of dichloromethane fraction were considered moderate inhibitors against S. aureus (MIC of 1 mg/mL. Through analysis by a gas chromatography mass spectrometry, eighteen compounds were identified, from which thirteen (isoeugenol, p-vinylguaiacol, metoxyeugenol, coumarin, 5-hydroxy-scopoletin, 4,7-dihydroxy-6-metoxicromam-2-one, 4[(1E]-3-hydroxy-1-propenyl-2-methoxyphenol, piperonal, scoparon, o-guaiacol, spathulenol, seringol and antiarol are unprecedented in these species. We also identified the triterpenes α-amyrin and β-amyrin, the steroids stigmasterol and sitosterol and the coumarin scopoletin, which was closely linked to the antibacterial activity of the samples.

  20. Fragmentation pathways and structural characterization of 14 nerve agent compounds by electrospray ionization tandem mass spectrometry. (United States)

    Housman, Kathleen J; Swift, Austin T; Oyler, Jonathan M


    Organophosphate nerve agents (OPNAs) are some of the most widely used and proliferated chemical warfare agents. As evidenced by recent events in Syria, these compounds remain a serious military and terrorist threat to human health because of their toxicity and the ease with which they can be used, produced and stored. There are over 2,000 known, scheduled compounds derived from common parent structures with many more possible. To address medical, forensic, attribution, remediation and other requirements, laboratory systems have been established to provide the capability to analyze 'unknown' samples for the presence of these compounds. Liquid chromatography/mass spectrometric methods have been validated and are routinely used in the analysis of samples for a very limited number of these compounds, but limited data exist characterizing the electrospray ionization (ESI) and mass spectrometric fragmentation pathways of the compound families. This report describes results from direct infusion ESI/MS, ESI/MS(2) and ESI/MS(3) analysis of 14 G and V agents, the major OPNA families, using an AB Sciex 4000 QTrap. Using a range of conditions, spectra were acquired and characteristic fragments identified. The results demonstrated that the reproducible and predictable fragmentation of these compounds by ESI/MS, ESI/MS(2) and ESI/MS(3) can be used to describe systematic fragmentation pathways specific to compound structural class. These fragmentation pathways, in turn, may be useful as a predictive tool in the analysis of samples by screening and confirmatory laboratories to identify related compounds for which authentic standards are not readily available.

  1. Natural compounds' activity against cancer stem-like or fast-cycling melanoma cells.

    Directory of Open Access Journals (Sweden)

    Malgorzata Sztiller-Sikorska

    Full Text Available BACKGROUND: Accumulating evidence supports the concept that melanoma is highly heterogeneous and sustained by a small subpopulation of melanoma stem-like cells. Those cells are considered as responsible for tumor resistance to therapies. Moreover, melanoma cells are characterized by their high phenotypic plasticity. Consequently, both melanoma stem-like cells and their more differentiated progeny must be eradicated to achieve durable cure. By reevaluating compounds in heterogeneous melanoma populations, it might be possible to select compounds with activity not only against fast-cycling cells but also against cancer stem-like cells. Natural compounds were the focus of the present study. METHODS: We analyzed 120 compounds from The Natural Products Set II to identify compounds active against melanoma populations grown in an anchorage-independent manner and enriched with cells exerting self-renewing capacity. Cell viability, cell cycle arrest, apoptosis, gene expression, clonogenic survival and label-retention were analyzed. FINDINGS: Several compounds efficiently eradicated cells with clonogenic capacity and nanaomycin A, streptonigrin and toyocamycin were effective at 0.1 µM. Other anti-clonogenic but not highly cytotoxic compounds such as bryostatin 1, siomycin A, illudin M, michellamine B and pentoxifylline markedly reduced the frequency of ABCB5 (ATP-binding cassette, sub-family B, member 5-positive cells. On the contrary, treatment with maytansine and colchicine selected for cells expressing this transporter. Maytansine, streptonigrin, toyocamycin and colchicine, even if highly cytotoxic, left a small subpopulation of slow-dividing cells unaffected. Compounds selected in the present study differentially altered the expression of melanocyte/melanoma specific microphthalmia-associated transcription factor (MITF and proto-oncogene c-MYC. CONCLUSION: Selected anti-clonogenic compounds might be further investigated as potential adjuvants

  2. Identification of shikimate kinase inhibitors among anti-Mycobacterium tuberculosis compounds by LC-MS. (United States)

    Simithy, Johayra; Reeve, Nathaniel; Hobrath, Judith V; Reynolds, Robert C; Calderón, Angela I


    Increasing drug resistance has challenged the control and treatment of tuberculosis, sparking recent interest in finding new antitubercular agents with different chemical scaffolds and mechanisms of action. Mycobacterium tuberculosis shikimate kinase (MtSK), an enzyme present in the shikimate pathway in bacteria, is essential for the survival of the tubercle bacillus, representing an ideal target for therapeutic intervention given its absence in mammals. In this study, a small library of 404 synthetic antimycobacterial compounds identified and supplied through the NIH Tuberculosis Antimicrobial Acquisition and Coordinating Facility (TAACF) high throughput screening program against whole cell M. tuberculosis H37Rv was further screened using a mass spectrometry-based functional assay in order to identify a potential enzymatic target. Fourteen compounds containing an oxadiazole-amide or a 2-aminobenzothiazole core scaffold showed MtSK inhibitory activity at 50 μM, with the lowest giving an IC50 of 1.94 μM. Induced fit docking studies suggested that the scaffolds shared by these compounds fit well in the shikimate binding pocket of MtSK. In summary, we report new early discovery stage lead scaffolds targeting the essential protein MtSK that can be further pursued in a rational drug design program for the discovery of more selective antitubercular drugs.

  3. Addition of nucleophiles on cyanoacetylene N≡CCH=CH-X (X = NH2, OH, SH, …). Synthesis and Physico-chemical Properties of Potential Prebiotic Compounds or Interstellar Molecules. (United States)

    Guillemin, Jean-Claude

    Among the molecules detected to date in the interstellar medium (ISM), cyanopolyynes constitute a rich and important subset. These robust compounds exhibit special properties with respect to their reactivity and kinetic stability, and some have been found in other astrochemical environments, such as comets or in lab simulations of planetary atmospheres.[1] These systems are supposed to be good starting materials for the formation of new, more complex, astrochemical species, or amino acids on primitive Earth. The formal addition of water, hydrogen sulfur or ammonia on cyanoacetylene (H-C≡C-C≡N) gives the corresponding heterosubstitued acrylonitriles. We have extensively investigated the study of such adducts. With water, the formed cyanovinylalcohol (NC-CH=CH-OH) is in a tautomeric equilibrium with the kinetically more stable cyanoacetaldehyde (NC-CH2 CH(=O)). Isolation of these compounds in pure form is challenging but the gas phase infrared spectrum has been recorded. Reaction of ammonia with cyanoacetylene gives aminoacrylonitrile (H2 N-CH=CH-CN), a stable enamine; microwave and infrared spectra were obtained.[2] Similarly the MW spectrum of 3-mercapto-2-propenenitrile (HS-CH=CH-CN) has been recorded.[3] Attempts to detect both species in the ISM have been performed. A combined experimental and theoretical study on the gas-phase basicity and acidity of a series of cyanovinyl derivatives is also presented.[4] We will demonstrate that many particular physicochemical properties are associated to these simple adducts of cyanoacetylene, compounds often proposed as prebiotic molecules or components of the ISM. 1] S. W. Fow, K. Dose, Molecular Evolution and the Origin of Life, Marcel Dekker, Stateplace- New York, metricconverterProductID1977. A1977. A. Coustenis, T. Encrenaz, B. BJzard, B. Bjoraker, G. Graner, G. Dang-Nhu, E. AriJ, Icarus 1993, 102, 240 - 269. [2] Benidar, A. ; Guillemin, J.-C. ; M—, O. ; Y‡-ez, M. J. Phys. Chem. A. 2005, 109, 4705-4712. E

  4. Development of CXCR4 modulators by virtual HTS of a novel amide-sulfamide compound library. (United States)

    Bai, Renren; Shi, Qi; Liang, Zhongxing; Yoon, Younghyoun; Han, Yiran; Feng, Amber; Liu, Shuangping; Oum, Yoonhyeun; Yun, C Chris; Shim, Hyunsuk


    CXCR4 plays a crucial role in recruitment of inflammatory cells to inflammation sites at the beginning of the disease process. Modulating CXCR4 functions presents a new avenue for anti-inflammatory strategies. However, using CXCR4 antagonists for a long term usage presents potential serious side effect due to their stem cell mobilizing property. We have been developing partial CXCR4 antagonists without such property. A new computer-aided drug design program, the FRESH workflow, was used for anti-CXCR4 lead compound discovery and optimization, which coupled both compound library building and CXCR4 docking screens in one campaign. Based on the designed parent framework, 30 prioritized amide-sulfamide structures were obtained after systemic filtering and docking screening. Twelve compounds were prepared from the top-30 list. Most synthesized compounds exhibited good to excellent binding affinity to CXCR4. Compounds Ig and Im demonstrated notable in vivo suppressive activity against xylene-induced mouse ear inflammation (with 56% and 54% inhibition). Western blot analyses revealed that Ig significantly blocked CXCR4/CXCL12-mediated phosphorylation of Akt. Moreover, Ig attenuated the amount of TNF-α secreted by pathogenic E. coli-infected macrophages. More importantly, Ig had no observable cytotoxicity. Our results demonstrated that FRESH virtual high throughput screening program of targeted chemical class could successfully find potent lead compounds, and the amide-sulfamide pharmacophore was a novel and effective framework blocking CXCR4 function.


    Directory of Open Access Journals (Sweden)

    A. M. Nasukhova


    Full Text Available In article the review of the initial stage of researches of natural polyacetylene compounds is resulted. The high reactionary ability leading to fast oxidation and degradation of these compounds, especially at influence of Uf-light, oxygen of air, pH and other factors, has caused the serious difficulties connected with an establishment of structure and studying of their physical and chemical properties. Therefore the greatest quantity of works of this stage is connected with studying of essential oils of plants from families Apiaceae, Araliaceae, Asteraceae, Campanulaceae, Olacaceae, Pittosporaceae and Santalaceae where have been found out, basically, diacetylene compounds. About development of physical and chemical methods of the analysis of possibility of similar researches have considerably extended. More than 2000 polyacetylenes are known today, from them more than 1100 are found out in plants fam. Asteraceae. Revolution in the field of molecular biology has allowed to study processes of biosynthesis of these compounds intensively.

  6. Effects of Na2SO4 or NaCl on sonochemical degradation of phenolic compounds in an aqueous solution under Ar: Positive and negative effects induced by the presence of salts. (United States)

    Uddin, Md Helal; Nanzai, Ben; Okitsu, Kenji


    Sonochemical degradation of 4-chlorophenol, phenol, catechol and resorcinol was studied under Ar at 200 kHz in the absence and presence of Na2SO4 or NaCl. The rates of sonochemical degradation in the absence of salts decreased in the order 4-chlorophenol>phenol>catechol>resorcinol and this order was in good agreement with the order of log P (partition coefficient) value of each phenolic compound. The effects of salts on the rates of sonochemical degradation consisted of no effect or slight negative or positive effects. We discussed these unclear results based on two viewpoints: one was based on the changes in pseudo hydrophobicity and/or diffusion behavior of phenolic compounds and the other was based on the changes in solubility of Ar gas. The measured log P value of each phenolic compound slightly increased with increasing salt concentration. In addition, the dynamic surface tension for 4-chlorophenol aqueous solution in the absence and presence of Na2SO4 or NaCl suggested that phenolic compounds more easily accumulated at the interface region of bubbles at higher salt concentration. These results indicated that the rates of sonochemical degradation should be enhanced by the addition of salts. On the other hand, the calculated Ar gas solubility was confirmed to decrease with increasing salt concentration. The yield of H2O2 formed in the presence of Na2SO4 or NaCl decreased with increasing salt concentration. These results suggested that sonochemical efficiency decreased with decreasing gas amount in aqueous solution: a negative effect of salts was observed. Because negative and positive effects were induced simultaneously, we concluded that the effects of salts on the rates of sonochemical degradation of phenolic compounds became unclear. The products formed from sonochemical degradation of 4-chlorophenol were also characterized by HPLC analysis. The formation of phenol and 4-chloro-1,3-dihydroxy benzene was confirmed and these concentrations were affected by the

  7. [Pollution status of phenolic compounds in the soil and sediment from a chemical industrial park along the Yangtze River]. (United States)

    Chen, Jiexia; Wei, Enze; Xian, Qiming


    A determination method of 12 phenolic compounds in soil and sediment samples by gas chromatography-mass spectrometry (GC-MS) analysis coupled with accelerated solvent extraction (ASE) and gel permeation chromatography (GPC) for clean-up was developed. The method detection limits (MDLs) varied from 0. 410 μg/kg to 13. 1 μg/kg (dry weight), and the average recoveries ranged from 70. 7% to 122% with the relative standard deviations (RSDs) of 1. 2% to 16%. Based on this method, the levels of 12 phenolic compounds were investigated in 17 soil surrounding a chemical industrial park along the Yangtze River and seven sediment samples collected in the river. It was found that 11 of the 12 phenolic compounds were detected in all of the 24 samples, and only hydroquinone was below the MDL. The contents of the total 12 phenolic compounds were 10. 16-30. 66 mg/kg in the soil and 18. 00-29. 83 mg/kg in the sediment, with the average contents of 18. 26 and 22. 51 mg/kg respectively. It showed that 4-nitro- phenol, 4-chloro-3-methylphenol, 2-chlorohydroquinone, 2-methyl-4,6-dinitrophenol and 2,4,6- trichlorophenol were five major phenolic contaminants in the soil and sediment in this study. The pollution levels of the 12 phenolic compounds were low in the soil of the chemical industrial park as well as in the sediment of the Yangtze River, which implied a comparatively low risk for the environment.

  8. New Inorganic-organic Hybrid Compound Containing One Dimensional Keggin Polyoxometalate[SiW11O39Co]6- Chains:Preparation,Characterization and Application in Chemically Bulk-modified Electrode

    Institute of Scientific and Technical Information of China (English)

    WANG Xiu-li; LIN Hong-yan; LIU Guo-cheng; CHEN Bao-kuan; BI Yan-feng


    A new inorganic-organic hybrid compound based on polyoxometalate and organic ligand formulated as (H2bpp)3[SiW11O39Co]~2H2O(1)[bpp=1,3-bis(4-pyridyl)propane]was hydrothermally synthesized and structurally characterized by elemental analysis,single-crystal X-ray diffraction,IR,TG,and cyclic voltammetry.Single-crystal X-ray diffraction analysis reveals that compound 1 consists of interesting cobalt-monosubstituted POMs one dimensional chain together with protonated bpp ligands.Additionally,the polyoxoanions combined with the discrete organic substrates by hydrogen bond interactions to afford a supramolecular 3D network structure.The hybrid compound 1 was used as a bulk modifier to fabricate a three-dimensional chemically modified carbon paste electrode(1-CPE)by direct mixing.The electrochemical behavior and electrocatalysis of 1-CPE were studied in detail.The results indicate that 1-CPE has good electrocatalytic activities toward the reduction of nitrite or bromate in 1mol/L H2SO4 aqueous solution.1-CPE shows remarkable stability that can be ascribed to the insolubility of compound 1 and the supramolecular interactions existed between 1D POM anion chains and organic ligand bpp,which is very important for practical applications in electrode modification.

  9. Biofumigant compounds released by field pennycress (Thlaspi arvense) seedmeal. (United States)

    Vaughn, Steven F; Isbell, Terry A; Weisleder, David; Berhow, Mark A


    Defatted field pennycress (Thlaspi arvense L.) seedmeal was found to completely inhibit seedling germination/emergence when added to a sandy loam soil containing wheat (Triticum aestivum L.) and arugula [Eruca vesicaria (L.) Cav. subsp. sativa (Mill.) Thell.] seeds at levels of 1.0% w/w or higher. Covering the pots with Petri dishes containing the soil-seedmeal mixture decreased germination of both species at the lowest application rate (0.5% w/w), suggesting that the some of the phytotoxins were volatile. CH2Cl2, MeOH, and water extracts of the wetted seedmeal were bioassayed against wheat and sicklepod (Senna obtusifolia (L.) H. S. Irwin & Barneby) radicle elongation. Only the CH2Cl2 extract was strongly inhibitory to both species. Fractionation of the CH2Cl2 extract yielded two major phytotoxins, identified by gas chromatography-mass spectrometry and NMR as 2-propen-1-yl (allyl) isothiocyanate (AITC) and allyl thiocyanate (ATC), which constituted 80.9 and 18.8%, respectively, of the active fraction. When seeds of wheat, arugula and sicklepod were exposed to volatilized AITC and ATC, germination of all three species was completely inhibited by both compounds at concentrations of 5 ppm or less. In field studies, where seedmeal was applied at 0.50, 1.25, and 2.50 kg/m2 and tarped with black plastic mulch, all of the treatments significantly reduced dry weight of bioassay plants compared to the tarped control, with the highest seedmeal rate decreasing dry matter to less than 10% of the control 30 d after seedmeal application. Field pennycress seedmeal appears to offer excellent potential as a biofumigant for high-value horticultural crops for both conventional and organic growers.

  10. Retention of aroma compounds from Mentha piperita essential oil by cyclodextrins and crosslinked cyclodextrin polymers. (United States)

    Ciobanu, A; Mallard, I; Landy, D; Brabie, G; Nistor, D; Fourmentin, S


    In this paper, the controlled release of aroma compounds from cyclodextrins (CDs) and CD polymers was studied by multiple headspace extraction (MHE) experiments. Mentha piperita essential oil was obtained by Soxhlet extraction and identification of the major compounds was performed by GC-MS analysis. Menthol, menthone, pulegone and eucalyptol were identified as the major components. Retention of standard compounds in the presence of different CDs and CD polymers has been realised by static headspace gas chromatography (SH-GC) at 25 °C in the aqueous or gaseous phase. Stability constants for standard compounds and for compounds in essential oil have been also determined with monomeric CD derivatives. The obtained results indicated the formation of a 1:1 inclusion complex for all the studied compounds. Molecular modelling was used to investigate the complementarities between host and guest. This study showed that β-CDs were the most versatile CDs and that β-CD polymers could perform the controlled release of aroma compounds.

  11. Fluxes of Primary and Secondary Biogenic Volatile Organic Compounds (BVOC) During the BEWA Field Experiments (United States)

    Steinbrecher, R.; Rappenglück, B.; Steigner, D.; Hansel, A.; Graus, M.; Lindinger, C.


    Biogenic volatile organic compounds (BVOCs) play a crucial role in the formation of photo-oxidants and particles through the diverse BVOC degradation pathways. Yet, current estimations about temporal and spatial BVOC emissions, including the specific BVOC mix are rather vague. This paper reports results from the determination of BVOC net emission rates that were obtained within the frame of the BEWA field experiments at the Waldstein site in the Fichtelgebirge in 2001 and 2002, an extended forest site that is largely dominated by Norway spruce (Picea abies [L.] Karst.). Stand fluxes of volatile organic compounds were determined with Proton Transfer Reaction Mass Spectrometry (PTR-MS) coupled to a Relaxed-Eddy-Accumulation (REA) system. The PTR-MS is capable to measure simultaneously a variety of organic trace gases, including oxygenated compounds. Air samples were taken at the top of a meteorological tower at the height of 32 m a.g.l. close to the Gill Sonic anemometer that controlled the REA-sampling. A critical value when using the REA approach is the Businger-Oncley parameter b. For this canopy type a b value of 0.39 (threshold velocity wo = 0.6) was determined. The PTR-MS data show clear diurnal variations of ambient air mixing ratios of isoprene and monoterpenes, but also of oxygenated VOC such as methanol, carbonyls, methylvinylketone (MVK) and methacrolein (MAC). Canopy fluxes of isoprene reached up to 7 nmol m-2 s-1 during daytime. The fluxes of the sum of monoterpenes were in the same range. MVK and MAC are products from isoprene oxidation. The BEWA data confirm this relationship and reveal a better correlation of MVK+MAC with isoprene (r2=0.78) than with the sum of monoterpenes (r2=0.30). In our study MVK+MAC fluxes were about 30% lower than isoprene fluxes. Both observations indicate active photochemical degradation of isoprene in this area. Actealdehyde and acetone are typical intermediate compounds in the photochemical degradation of both anthropogenic

  12. Inhibition of glioblastoma growth by the thiadiazolidinone compound TDZD-8.

    Directory of Open Access Journals (Sweden)

    Diana Aguilar-Morante

    Full Text Available BACKGROUND: Thiadiazolidinones (TDZD are small heterocyclic compounds first described as non-ATP competitive inhibitors of glycogen synthase kinase 3β (GSK-3β. In this study, we analyzed the effects of 4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione (TDZD-8, on murine GL261 cells growth in vitro and on the growth of established intracerebral murine gliomas in vivo. METHODOLOGY/PRINCIPAL FINDINGS: Our data show that TDZD-8 decreased proliferation and induced apoptosis of GL261 glioblastoma cells in vitro, delayed tumor growth in vivo, and augmented animal survival. These effects were associated with an early activation of extracellular signal-regulated kinase (ERK pathway and increased expression of EGR-1 and p21 genes. Also, we observed a sustained activation of the ERK pathway, a concomitant phosphorylation and activation of ribosomal S6 kinase (p90RSK and an inactivation of GSK-3β by phosphorylation at Ser 9. Finally, treatment of glioblastoma stem cells with TDZD-8 resulted in an inhibition of proliferation and self-renewal of these cells. CONCLUSIONS/SIGNIFICANCE: Our results suggest that TDZD-8 uses a novel mechanism to target glioblastoma cells, and that malignant progenitor population could be a target of this compound.

  13. Analysis of aroma compounds of Roselle by Dynamic Headspace Sampling using different preparation methods

    DEFF Research Database (Denmark)

    Juhari, Nurul Hanisah Binti; Varming, Camilla; Petersen, Mikael Agerlin


    The influence of different methods of sample preparation on the aroma profiles of dried Roselle (Hibiscus sabdariffa) was studied. Least amounts of aroma compounds were recovered by analysis of whole dry calyxes (WD) followed by ground dry (GD), blended together with water (BTW), and ground...... and then mixed with water (GMW). The highest number of aroma compounds was found in Roselle treated in water bath (2hr/40°C) (GMWKB). GMW was chosen as the preparation method because it was shown to be an efficient extraction method without the possibility of excessive chemical changes of the sample....

  14. Origin of the conformational modulation of the 13C NMR chemical shift of methoxy groups in aromatic natural compounds. (United States)

    Toušek, Jaromír; Straka, Michal; Sklenář, Vladimír; Marek, Radek


    The interpretation of nuclear magnetic resonance (NMR) parameters is essential to understanding experimental observations at the molecular and supramolecular levels and to designing new and more efficient molecular probes. In many aromatic natural compounds, unusual (13)C NMR chemical shifts have been reported for out-of-plane methoxy groups bonded to the aromatic ring (~62 ppm as compared to the typical value of ~56 ppm for an aromatic methoxy group). Here, we analyzed this phenomenon for a series of aromatic natural compounds using Density Functional Theory (DFT) calculations. First, we checked the methodology used to optimize the structure and calculate the NMR chemical shifts in aromatic compounds. The conformational effects of the methoxy group on the (13)C NMR chemical shift then were interpreted by the Natural Bond Orbital (NBO) and Natural Chemical Shift (NCS) approaches, and by excitation analysis of the chemical shifts, breaking down the total nuclear shielding tensor into the contributions from the different occupied orbitals and their magnetic interactions with virtual orbitals. We discovered that the atypical (13)C NMR chemical shifts observed are not directly related to a different conjugation of the lone pair of electrons of the methoxy oxygen with the aromatic ring, as has been suggested. Our analysis indicates that rotation of the methoxy group induces changes in the virtual molecular orbital space, which, in turn, correlate with the predominant part of the contribution of the paramagnetic deshielding connected with the magnetic interactions of the BD(CMet-H)→BD*(CMet-OMet) orbitals, resulting in the experimentally observed deshielding of the (13)C NMR resonance of the out-of-plane methoxy group.

  15. Essential Elements and Their Relations to Phenolic Compounds in Infusions of Medicinal Plants Acquired from Different European Regions. (United States)

    Konieczynski, P; Arceusz, A; Wesolowski, M


    The aim of this research was to compare chemical composition of herbs acquired from different European countries. The concentrations of P, Fe, Mn, Zn, Cu, phenolic compounds, and the antioxidant activity were determined in infusions of 27 medicinal herbs (7 species) from Lithuania, Serbia, Italy, and Portugal. Total and extractable P were expressed in milligrams per liter and metals in micrograms per liter and followed the sequence: Fe > Mn > Zn > Cu, while antioxidant activity ranged from 29.4 to 217.8 mg of Trolox equivalent (TE) per liter. Total flavonoids were in the range of 20.5-95.1 mg L(-1). The rank order of phenolic compounds assayed by HPLC method (in mg L(-1) of infusion) was as follows: rutin > myricetin > quercetin > kaempferol, and chlorogenic > ferulic > p-coumaric > caffeic > gallic acids. Significant correlations were found between total P-inorganic phosphate P, Zn-Mn, Mn-Cu, total flavonoids-antioxidant activity, and quercetin with caffeic and ferulic acids. Generally, medicinal plant infusions differed in their chemical composition, strongly depending on plant species, regardless of the origin from distant geographical areas of Europe. Principal component analysis selected the concentrations of Cu, Mn, total and inorganic phosphate P, as factors which strongly influence differentiation of the samples. Moreover, infusions from Hyperici herba and Helichrysi inflorescentia contained significant amounts of water-extractable Mn and Fe forms as claimed by the Dietary Reference Intakes for humans.

  16. Identification of Some AOX Compounds Formed in Wool Chlorination Using Model Chemicals

    Institute of Scientific and Technical Information of China (English)

    WANG Jing; HE Jin-xin; DAJ Jin-jin


    The AOX (adsorbable organic halogens) problem in wool shrinkproofing effluents has attracted more attention in recent years. The probable origins and structures of AOX compounds were proved by the reaction of DCCA with the model substances of different amino acid residues.The GC-MS results indicated that available chlorine could chlorinate the side chain of tyrosine, histidine and trypotophan and generate AOX load in the effluent.

  17. Aroma compound sorption by oak wood in a model wine. (United States)

    Ramirez Ramirez, G; Lubbers, S; Charpentier, C; Feuillat, M; Voilley, A; Chassagne, D


    Oak wood used for wine barrels was immersed into a model wine containing eight aroma compounds (e.g., aromatic and terpene alcohols, ethyl esters, and aldehyde), for which activity coefficients in water and model wine were determined using the mutual solubility measurement. A mass balance of these volatiles considering their reactivity in model wine was established. For most of the studied aroma compounds, and mainly for linalool and ethyl octanoate, a sorption behavior into wood was reported for the first time. This phenomenon was selective and could not be related to the solubilities in model wine and hydrophobicities of the studied aroma compounds, suggesting that acid-base and polar characteristics of wood were more involved in this sorption mechanism. This study has also shown that the level of sorption is a function of the ratio of wood surface area/solution volume.

  18. Chlorinated aromatic compounds in a thermal process promoted by oxychlorination of ferric chloride. (United States)

    Fujimori, Takashi; Takaoka, Masaki; Morisawa, Shinsuke


    The relationship between the formation of chlorinated aromatic (aromatic-Cl) compounds and ferric chloride in the solid phase during a thermal process motivated us to study the chemical characteristics of iron in a model solid sample, a mixture of FeCl(3) x 6H(2)O, activated carbon, and boron nitride, with increasing temperature. Fe K-edge extended X-ray absorption fine structure (EXAFS) spectroscopy revealed drastic changes in the chemical form of amorphous iron, consistent with other analytical methods, such as X-ray diffraction using synchrotron radiation (SR-XRD) and Fourier-transform infrared (FT-IR) spectroscopy. Atomic-scale evidence of the chlorination of aromatic carbon was detected by Cl-K X-ray absorption near edge structure (XANES) spectroscopy. These results showed the thermal formation mechanism of aromatic-Cl compounds in the solid phase with ferric chloride. We attribute the formation of aromatic-Cl compounds to the chlorination of carbon, based on the oxychlorination reaction of FeCl(3) at temperatures in excess of ca. 300 degrees C, when the carbon matrix is activated by carbon gasification, catalyzed by Fe(2)O(3), and surface oxygen complexes (SOC) generated by a catalytic cycle of FeCl(2) and FeOCl. Chemical changes of trace iron in a thermal process may offer the potential to generate aromatic-Cl compounds in the solid phase.

  19. Studies on Syntheses and Biological Activities of Novel Triazole Compounds Containing Phosphorodithioate Groups

    Institute of Scientific and Technical Information of China (English)

    XU Liang-zhong; ZHANG Shu-sheng; CHEN Xiao; JIAO Kui


    Sixteen new triazole organic phosphorus compounds were synthesized. Their structures were confirmed with IR, 1H NMR, elemental analysis and MS. The primary biological tests show that the titled compounds have the fungicidal activities, which are influenced by R groups and the substituents attached to the P atom.

  20. A Quantum Chemical and Statistical Study of Cytotoxic Activity of Compounds Isolated from Curcuma zedoaria. (United States)

    Hamdi, Omer Abdalla Ahmed; Anouar, El Hassane; Shilpi, Jamil A; Trabolsy, Zuhra Bashir Khalifa Al; Zain, Sharifuddin Bin Md; Zakaria, Nur Shahidatul Shida; Zulkefeli, Mohd; Weber, Jean-Frédéric F; Malek, Sri Nurestri A; Rahman, Syarifah Nur Syed Abdul; Awang, Khalijah


    A series of 21 compounds isolated from Curcuma zedoaria was subjected to cytotoxicity test against MCF7; Ca Ski; PC3 and HT-29 cancer cell lines; and a normal HUVEC cell line. To rationalize the structure-activity relationships of the isolated compounds; a set of electronic; steric and hydrophobic descriptors were calculated using density functional theory (DFT) method. Statistical analyses were carried out using simple and multiple linear regressions (SLR; MLR); principal component analysis (PCA); and hierarchical cluster analysis (HCA). SLR analyses showed that the cytotoxicity of the isolated compounds against a given cell line depend on certain descriptors; and the corresponding correlation coefficients (R2) vary from 0%-55%. MLR results revealed that the best models can be achieved with a limited number of specific descriptors applicable for compounds having a similar basic skeleton. Based on PCA; HCA and MLR analyses; active compounds were classified into subgroups; which was in agreement with the cell based cytotoxicity assay.

  1. Chemical reactivity of hypervalent silicon compounds: The local hard and soft acids and bases principle viewpoint

    Indian Academy of Sciences (India)

    Francisco Méndez; María De L Romero; José L Gazquez


    The silicon atom may increase its coordination number to values greater than four, to form pentacoordinated compounds. It has been observed experimentally that, in general, pentacoordinated compounds show greater reactivity than tetracoordinated compounds. In this work, density functional theory is used to calculate the global softness and the condensed softness of the silicon atom for SiHF4- and SiHF$^{1-}_{5-n}$. The values obtained show that the global and condensed softness are greater in the pentacoordinated compounds than in the tetracoordinated compounds, a result that explains the enhanced reactivity. If the results are analysed through a local version of the hard and soft acids and bases principle, it is possible to suggest that in nucleophilic substitution reactions, soft nucleophiles preferably react with SiHF$^{1-}_{5-n}$, and hard nucleophiles with SiHF4-.

  2. Polishing compound for plastic surfaces (United States)

    Stowell, Michael S.


    A polishing compound for plastic surfaces. The compound contains by weight approximately 4 to 17 parts at least one petroleum distillate lubricant, 1 to 6 parts mineral spirits, 2.5 to 15 parts abrasive particles, and 2.5 to 10 parts water. The abrasive is tripoli or a similar material that contains fine particles silica. Preferably, most of the abrasive particles are less than approximately 10 microns, more preferably less than approximately 5 microns in size. The compound is used on PLEXIGLAS.TM., LEXAN.TM., LUCITE.TM., polyvinyl chloride (PVC) and similar plastic materials whenever a smooth, clear polished surface is desired.

  3. Pure or Compound Dualism? Considering Afresh the Prospects of Pure Substance Dualism

    Directory of Open Access Journals (Sweden)

    Joshua Ryan Farris


    Full Text Available Substance dualism has received much attention from philosophers and theologians in contemporary literature. Whilst it may have been fashionable in the recent past to dismiss substance dualism as an unviable and academically absurd position to hold, this is no longer the case. My contention is not so much the merits of substance dualism in general, but a more specified variation of substance dualism. My specific contribution to the literature in this article is that I argue for the viability of pure substance dualism as a more satisfactory option in contrast to compound or composite varieties of substance dualism. I put forth one argument and tease out the implications that make compound dualism less than satisfactory. I conclude that, minimally, more work is required on compound variations of dualism to make it a more appealing and a philosophically satisfactory option.

  4. Oligosilanylated Antimony Compounds (United States)


    By reactions of magnesium oligosilanides with SbCl3, a number of oligosilanylated antimony compounds were obtained. When oligosilanyl dianions were used, either the expected cyclic disilylated halostibine was obtained or alternatively the formation of a distibine was observed. Deliberate formation of the distibine from the disilylated halostibine was achieved by reductive coupling with C8K. Computational studies of Sb–Sb bond energies, barriers of pyramidal inversion at Sb, and the conformational behavior of distibines provided insight for the understanding of the spectroscopic properties. PMID:25937691

  5. Cerium-iron-based magnetic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Chen; Pinkerton, Frederick E.; Herbst, Jan F.


    New magnetic materials containing cerium, iron, and small additions of a third element are disclosed. These materials comprise compounds Ce(Fe.sub.12-xM.sub.x) where x=1-4, having the ThMn.sub.12 tetragonal crystal structure (space group I4/mmm, #139). Compounds with M=B, Al, Si, P, S, Sc, Co, Ni, Zn, Ga, Ge, Zr, Nb, Hf, Ta, and W are identified theoretically, and one class of compounds based on M=Si has been synthesized. The Si cognates are characterized by large magnetic moments (4.pi.M.sub.s greater than 1.27 Tesla) and high Curie temperatures ( C.). The Ce(Fe.sub.12-xM.sub.x) compound may contain one or more of Ti, V, Cr, and Mo in combination with an M element. Further enhancement in T.sub.c is obtained by nitriding the Ce compounds through heat treatment in N.sub.2 gas while retaining the ThMn.sub.12 tetragonal crystal structure; for example CeFe.sub.10Si.sub.2N.sub.1.29 has C.

  6. Varicella zoster virus reactivation during or immediately following treatment of tegumentary leishmaniasis with antimony compounds

    Directory of Open Access Journals (Sweden)

    Andrea Barbieri Barros


    Full Text Available Antimony compounds are the cornerstone treatments for tegumentary leishmaniasis. The reactivation of herpes virus is a side effect described in few reports. We conducted an observational study to describe the incidence of herpes zoster reactivation during treatment with antimony compounds. The global incidence of herpes zoster is approximately 2.5 cases per 1,000 persons per month (or 30 cases per 1,000 persons per year. The estimated incidence of herpes zoster in patients undergoing antimony therapy is higher than previously reported.

  7. Compounds produced by motor burnouts of refrigeration systems

    Energy Technology Data Exchange (ETDEWEB)

    Koester, C.; Hawley-Fedder, R.; Foiles, L.


    The phase-out of chlorofluorocarbons has necessitated the introduction of alternate refrigerants. R22 (CF{sub 2}ClH), R134a (CF{sub 3}CH{sub 2}F), and R507 (50/50 CHF{sub 2}CF{sub 3}/CF{sub 3}CH{sub 3}) are newer fluids which are used in cooling systems. Recently, concern over the possible formation of toxic compounds during electrical arcing through these fluids has prompted us to identify their electrical breakdown products by electron ionization GC/MS. For example, it is known that perfluoroisobutylene (PFIB), which have an threshold limit value of 10 ppb (set by the American Conference of Government Industrial Hygienists), is produced from the thermal and electrical breakdown of some refrigerants. We have used specially designed test cells, equipped with electrodes, to simulate the electrical breakdown of R22, R134a, and R507 in refrigeration systems.

  8. Combining Non Selective Gas Sensors on a Mobile Robot for Identification and Mapping of Multiple Chemical Compounds

    Directory of Open Access Journals (Sweden)

    Victor Hernandez Bennetts


    Full Text Available In this paper, we address the task of gas distribution modeling in scenarios where multiple heterogeneous compounds are present. Gas distribution modeling is particularly useful in emission monitoring applications where spatial representations of the gaseous patches can be used to identify emission hot spots. In realistic environments, the presence of multiple chemicals is expected and therefore, gas discrimination has to be incorporated in the modeling process. The approach presented in this work addresses the task of gas distribution modeling by combining different non selective gas sensors. Gas discrimination is addressed with an open sampling system, composed by an array of metal oxide sensors and a probabilistic algorithm tailored to uncontrolled environments. For each of the identified compounds, the mapping algorithm generates a calibrated gas distribution model using the classification uncertainty and the concentration readings acquired with a photo ionization detector. The meta parameters of the proposed modeling algorithm are automatically learned from the data. The approach was validated with a gas sensitive robot patrolling outdoor and indoor scenarios, where two different chemicals were released simultaneously. The experimental results show that the generated multi compound maps can be used to accurately predict the location of emitting gas sources.

  9. Combining non selective gas sensors on a mobile robot for identification and mapping of multiple chemical compounds. (United States)

    Bennetts, Victor Hernandez; Schaffernicht, Erik; Pomareda, Victor; Lilienthal, Achim J; Marco, Santiago; Trincavelli, Marco


    In this paper, we address the task of gas distribution modeling in scenarios where multiple heterogeneous compounds are present. Gas distribution modeling is particularly useful in emission monitoring applications where spatial representations of the gaseous patches can be used to identify emission hot spots. In realistic environments, the presence of multiple chemicals is expected and therefore, gas discrimination has to be incorporated in the modeling process. The approach presented in this work addresses the task of gas distribution modeling by combining different non selective gas sensors. Gas discrimination is addressed with an open sampling system, composed by an array of metal oxide sensors and a probabilistic algorithm tailored to uncontrolled environments. For each of the identified compounds, the mapping algorithm generates a calibrated gas distribution model using the classification uncertainty and the concentration readings acquired with a photo ionization detector. The meta parameters of the proposed modeling algorithm are automatically learned from the data. The approach was validated with a gas sensitive robot patrolling outdoor and indoor scenarios, where two different chemicals were released simultaneously. The experimental results show that the generated multi compound maps can be used to accurately predict the location of emitting gas sources.

  10. [Triterpene compounds from Cirsium setosum]. (United States)

    Li, Lingling; Sun, Zheng; Shang, Xiaoya; Li, Jinjie; Wang, Rong; Zhu, Jie


    To investigate chemical constituents contained in cytotoxic petroleum ether extractive fractions from ethanol extracts of Cirsium setosum. The constituents were separated and purified by a combination of various chromatographic methods including silica gel, Sephadex LH-20, and preparative HPLC. Structures of the isolates were elucidated by spectroscopic methods including 1D, 2D NMR and MS methods. The compound structures were also determined by reference to literature. Twelve compounds were separated from the petroleum ether fraction of ethanolic extract and elucidated as lupenyl acetate (1), lupeol (2), lupenone (3), beta-amyrin (4), psi-taraxasterol (5), psi-taraxasteryl acetate (6), taraxasteryl acetate (7), marsformoxide B (8), alpha-amyrenone (9), beta-amyrenone (10), taraxasterone (11) and psi-taraxasterone (12). Of them, compounds 3, 5, 7-12 were separated from this genus for the first time.

  11. Estimation of vapour pressure and partial pressure of subliming compounds by low-pressure thermogravimetry

    Indian Academy of Sciences (India)

    G V Kunte; Ujwala Ail; P K Ajikumar; A K Tyagi; S A Shivashankar; A M Umarji


    A method for the estimation of vapour pressure and partial pressure of subliming compounds under reduced pressure, using rising temperature thermogravimetry, is described in this paper. The method is based on our recently developed procedure to estimate the vapour pressure from ambient pressure thermogravimetric data using Langmuir equation. Using benzoic acid as the calibration standard, vapour pressure–temperature curves are calculated at 80, 160 and 1000 mbar for salicylic acid and vanadyl bis-2,4-pentanedionate, a precursor used for chemical vapour deposition of vanadium oxides. Using a modification of the Langmuir equation, the partial pressure of these materials at different total pressures is also determined as a function of temperature. Such data can be useful for the deposition of multi-metal oxide thin films or doped thin films by chemical vapour deposition (CVD).

  12. Solubilization of zinc compounds by the diazotrophic, plant growth promoting bacterium Gluconacetobacter diazotrophicus. (United States)

    Saravanan, V S; Madhaiyan, M; Thangaraju, M


    Gluconacetobacter diazotrophicus an endophytic diazotroph also encountered as rhizosphere bacterium is reported to possess different plant growth promoting characteristics. In this study, we assessed the zinc solubilizing potential of G. diazotrophicus under in vitro conditions with different Zn compounds using glucose or sucrose as carbon sources. G. diazotrophicus showed variations in their solubilization potential with the strains used and the Zn compounds tested. G. diazotrophicus PAl5 efficiently solubilized the Zn compounds tested and ZnO was effectively solubilized than ZnCO(3) or Zn(3)(PO(4))(2). The soluble Zn concentration was determined in the culture supernatant through Atomic Absorption Spectrophotometer. Gas chromatography coupled Mass Spectrometry analysis revealed 5-ketogluconic acid, a derivative of gluconic acid as the major organic acid produced by G. diazotrophicus PAl5 cultured with glucose as carbon source. This organic anion may be an important agent that helped in the solubilization of insoluble Zn compounds.

  13. Bioaccessibility testing of cobalt compounds. (United States)

    Stopford, Woodhall; Turner, John; Cappellini, Danielle; Brock, Tom


    Testing of metal compounds for solubility in artificial fluids has been used for many years to assist determining human health risk from exposure to specific compounds of concern. In lieu of obtaining bioavailability data from samples of urine, blood, or other tissues, these studies measured solubility of compounds in various artificial fluids as a surrogate for bioavailability. In this context, the measurement of metal "bioaccessibility" can be used as an in vitro substitute for measuring metal bioavailability. Bioaccessibility can be defined as a value representing the availability of metal for absorption when dissolved in in vitro surrogates of body fluids or juices. The aim of this study was to measure and compare the bioaccessibility of selected cobalt compounds in artificial human tissue fluids and human serum. A second aim was to initiate studies to experimentally validate an in vitro methodology that would provide a conservative estimate of cobalt bioavailability in the assessment of dose from human exposure to various species of cobalt compounds. This study evaluated the bioaccessibility of cobalt(II) from 11 selected cobalt compounds and an alloy in 2 physical forms in 5 surrogate human tissue fluids and human serum. Four (4) separate extraction times were used up to 72 hours. The effect of variables such as pH, dissolution time, and mass-ion effect on cobalt bioaccessibility were assessed as well. We found that the species of cobalt compound as well as the physico-chemical properties of the surrogate fluids, especially pH, had a major impact on cobalt solubility. Cobalt salts such as cobalt(II) sulfate heptahydrate were highly soluble, whereas cobalt alloys used in medical implants and cobalt aluminate spinels used as pigments, showed minimal dissolution over the period of the assay.

  14. Can Coffee Chemical Compounds and Insecticidal Plants Be Harnessed for Control of Major Coffee Pests? (United States)

    Green, Paul W C; Davis, Aaron P; Cossé, Allard A; Vega, Fernando E


    Pests and pathogens threaten coffee production worldwide and are difficult to control using conventional methods, such as insecticides. We review the literature on the chemistry of coffee, concentrating on compounds most commonly reported from Coffea arabica and Coffea canephora. Differences in chemistry can distinguish coffee species and varieties, and plants grown under different biogeographic conditions exhibit different chemotypes. A number of chemical groups, such as alkaloids and caffeoylquinic acids, are known to be insecticidal, but most studies have investigated their effects on coffee quality and flavor. More research is required to bridge this gap in knowledge, so that coffee can be bred to be more resistant to pests. Furthermore, we report on some pesticidal plants that have been used for control of coffee pests. Locally sourced pesticidal plants have been underutilized and offer a sustainable alternative to conventional insecticides and could be used to augment breeding for resilience of coffee plants.


    Directory of Open Access Journals (Sweden)

    V. P. Bubnov


    Full Text Available The paper considers a transition mechanism of flue gas nitrogen oxides being formed due to organic fuel combustion from atmosphere into soil. Mechanisms of nitrogen compound origination and transformation in atmosphere and their transition into soil have been presented in the paper. The paper recommends a generalized equation for mathematical description of nitrogen migration into soil. 

  16. Transformation of chlorinated compounds by methanogenic granular sludge

    NARCIS (Netherlands)

    Eekert, van M.H.A.


    Chlorinated compounds are an important group of contaminants often found in sediments, groundwater, soils, wastewaters, and off-gasses. Many of these pollutants are found on the EPA list of Priority Pollutants indicating their potential hazard for the environment. Initial degradation can occur via d

  17. Antimicrobial compounds in tears. (United States)

    McDermott, Alison M


    The tear film coats the cornea and conjunctiva and serves several important functions. It provides lubrication, prevents drying of the ocular surface epithelia, helps provide a smooth surface for refracting light, supplies oxygen and is an important component of the innate defense system of the eye providing protection against a range of potential pathogens. This review describes both classic antimicrobial compounds found in tears such as lysozyme and some more recently identified such as members of the cationic antimicrobial peptide family and surfactant protein-D as well as potential new candidate molecules that may contribute to antimicrobial protection. As is readily evident from the literature review herein, tears, like all mucosal fluids, contain a plethora of molecules with known antimicrobial effects. That all of these are active in vivo is debatable as many are present in low concentrations, may be influenced by other tear components such as the ionic environment, and antimicrobial action may be only one of several activities ascribed to the molecule. However, there are many studies showing synergistic/additive interactions between several of the tear antimicrobials and it is highly likely that cooperativity between molecules is the primary way tears are able to afford significant antimicrobial protection to the ocular surface in vivo. In addition to effects on pathogen growth and survival some tear components prevent epithelial cell invasion and promote the epithelial expression of innate defense molecules. Given the protective role of tears a number of scenarios can be envisaged that may affect the amount and/or activity of tear antimicrobials and hence compromise tear immunity. Two such situations, dry eye disease and contact lens wear, are discussed here.

  18. Highly trifluoromethylated platinum compounds. (United States)

    Martínez-Salvador, Sonia; Forniés, Juan; Martín, Antonio; Menjón, Babil


    The homoleptic, square-planar organoplatinum(II) compound [NBu(4)](2) [Pt(CF(3))(4)] (1) undergoes oxidative addition of CF(3) I under mild conditions to give rise to the octahedral organoplatinum(IV) complex [NBu(4)](2) [Pt(CF(3))(5)I] (2). This highly trifluoromethylated species reacts with Ag(+) salts of weakly coordinating anions in Me(2)CO under a wet-air stream to afford the aquo derivative [NBu(4)][Pt(CF(3))(5) (OH(2))] (4) in around 75% yield. When the reaction of 2 with the same Ag(+) salts is carried out in MeCN, the solvento compound [NBu(4) ][Pt(CF(3))(5)(NCMe)] (5) is obtained in around 80% yield. The aquo ligand in 4 as well as the MeCN ligand in 5 are labile and can be cleanly replaced by neutral and anionic ligands to furnish a series of pentakis(trifluoromethyl)platinate(IV) compounds with formulae [NBu(4)][Pt(CF(3))(5) (L)] (L=CO (6), pyridine (py; 7), tetrahydrothiophene (tht; 8)) and [NBu(4)](2) [Pt(CF(3))(5)X] (X=Cl (9), Br (10)). The unusual carbonyl-platinum(IV) derivative [NBu(4)][Pt(CF(3))(5) (CO)] (6) is thermally stable and has a ν(CO) of 2194 cm(-1). The crystal structures of 2⋅CH(2)Cl(2), 5, [PPh(4) ][Pt(CF(3))(5)(CO)] (6'), and 7 have been established by X-ray diffraction methods. Compound 2 has shown itself to be a convenient entry to the chemistry of highly trifluoromethylated platinum compounds. To the best of our knowledge, compounds 2 and 4-10 are the organoelement compounds with the highest CF(3) content to have been isolated and adequately characterized to date.

  19. Magnetic hyperfine field in Tb Zn compound measured by PAC spectroscopy using {sup 111}Cd and {sup 140}Ce

    Energy Technology Data Exchange (ETDEWEB)

    Bosch-Santos, B.; Cabrera-Pasca, G.A.; Carbonari, A.W.; Costa, M.S.; Saxena, R.N., E-mail: brianna@usp.b [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)


    The ferromagnetic compound Tb Zn has been investigated by perturbed {gamma}-{gamma} angular correlation (PAC) spectroscopy using {sup 111}In{yields}{sup 111}Cd (t{sub 1/2} = 85 ns) and {sup 140}La{yields}{sup 140}Ce (t{sub 1/2} = 3,4 ns) as probe nuclei. Measurements were carried out in the temperature range of 10 - 295K for the {sup 111}Cd probe and below Curie temperature (T{sub C}) for the {sup 140}Ce probe. The study of magnetic properties of rare earth (R) and zinc compounds of the type RZn is interesting because Zn ion is a closed shell atom and the rare earth elements present a localized magnetism associated with 4f electrons, which do not participate in chemical bonds. Therefore, the magnetic properties of these compounds are only originated from the 4f electrons of rare earth. Furthermore, the compounds exhibit the highly symmetric cubic structure of the CsCl prototype and have a Curie temperature of TbZn is T{sub C} {approx} 204 K. (author)

  20. Benzylation of Aromatic Compounds with Benzyl Chloride Catalyzed by Nafion/SiO2 Nanocomposite Catalyst

    Institute of Scientific and Technical Information of China (English)

    Kun Guo YANG; Rui Mao HUA; Hai WANG; Bo Qing XU1


    In the presence of Nafion/SiO2 nanocomposite catalyst, the benzylation of aromatic compounds with benzyl chloride proceeded to afford diphenylmethane derivatives in high yields.The catalyst showed high catalytic activity not only for electron-rich aromatic compounds, but also for electron-poor aromatic compounds. Under identical conditions, the self-benzylation of benzyl chloride, and dibenzylation and/or multi-benzylation of aromatic compounds were negligible.

  1. Wear-Resistance Performance of ZA-27 Alloys Reinforced by Rare Earth Compounds

    Institute of Scientific and Technical Information of China (English)


    The morphology of ZA-27 alloy reinforced by RE compounds and its wear-resistance were studied. It is found that some nodular second phases appear due to the addition of Si and RE, which can disperse in grain boundaries or between dendrite crystals so that the alloy has been refined. Energy spectrum analysis of scanning electron microscope shows that the second phases are complex compounds containing RE, Al, Zn and Si. The micro-hardness test indicates that micro-hardness values of the compounds are higher than those of the matrix. The wear-resistance of ZA-27 alloy reinforced by RE compounds is 4 times as high as that of ZA-27 alloy and also higher than that of ZA-27 alloy containing Si phase. The impact toughness of the alloy containing RE and Si is higher than that of the alloy containing Si.

  2. Production of volatile and sulfur compounds by ten Saccharomyces cerevisiae strains inoculated in Trebbiano must

    Directory of Open Access Journals (Sweden)

    Francesca ePatrignani


    Full Text Available In wines, the presence of sulphur compounds is the resulting of several contributions among which yeast metabolism. The characterization of the starter Saccharomyces cerevisiae needs to be performed also taking into account this ability even if evaluated together with the overall metabolic profile. In this perspective, principal aim of this experimental research was the evaluation of the volatile profiles, throughout GC/MS technique coupled with solid phase micro extraction, of wines obtained throughout the fermentation of 10 strains of Saccharomyces cerevisiae. In addition, the production of sulphur compounds was further evaluated by using a gas-chromatograph coupled with a Flame Photometric Detector. Specifically, the ten strains were inoculated in Trebbiano musts and the fermentations were monitored for 19 days. In the produced wines, volatile and sulphur compounds as well as amino acid concentrations were investigated. Also the physico-chemical characteristics of the wines and their electronic nose profiles were evaluated.

  3. Identification of volatile and semivolatile compounds in chemical ionization GC-MS using a mass-to-structure (MTS) Search Engine with integral isotope pattern ranking. (United States)

    Liao, Wenta; Draper, William M


    The mass-to-structure or MTS Search Engine is an Access 2010 database containing theoretical molecular mass information for 19,438 compounds assembled from common sources such as the Merck Index, pesticide and pharmaceutical compilations, and chemical catalogues. This database, which contains no experimental mass spectral data, was developed as an aid to identification of compounds in atmospheric pressure ionization (API)-LC-MS. This paper describes a powerful upgrade to this database, a fully integrated utility for filtering or ranking candidates based on isotope ratios and patterns. The new MTS Search Engine is applied here to the identification of volatile and semivolatile compounds including pesticides, nitrosoamines and other pollutants. Methane and isobutane chemical ionization (CI) GC-MS spectra were obtained from unit mass resolution mass spectrometers to determine MH(+) masses and isotope ratios. Isotopes were measured accurately with errors of Search Engine and details performance testing with over 50 model compounds.

  4. Antioxidative activity and emulsifying properties of cuttlefish skin gelatin modified by oxidised phenolic compounds

    NARCIS (Netherlands)

    Aewsiri, T.; Benjakul, S.; Visessanguan, W.; Eun, J.B.; Wierenga, P.A.; Gruppen, H.


    Antioxidative activity and emulsifying properties of cuttlefish skin gelatin modified by different oxidised phenolic compounds including caffeic acid, ferulic acid and tannic acid at different concentrations were investigated. Oxidised phenolic compounds were covalently attached to gelatin as indica

  5. Mining for bioactive scaffolds with scaffold networks: improved compound set enrichment from primary screening data. (United States)

    Varin, Thibault; Schuffenhauer, Ansgar; Ertl, Peter; Renner, Steffen


    Identification of meaningful chemical patterns in the increasing amounts of high-throughput-generated bioactivity data available today is an increasingly important challenge for successful drug discovery. Herein, we present the scaffold network as a novel approach for mapping and navigation of chemical and biological space. A scaffold network represents the chemical space of a library of molecules consisting of all molecular scaffolds and smaller "parent" scaffolds generated therefrom by the pruning of rings, effectively leading to a network of common scaffold substructure relationships. This algorithm provides an extension of the scaffold tree algorithm that, instead of a network, generates a tree relationship between a heuristically rule-based selected subset of parent scaffolds. The approach was evaluated for the identification of statistically significantly active scaffolds from primary screening data for which the scaffold tree approach has already been shown to be successful. Because of the exhaustive enumeration of smaller scaffolds and the full enumeration of relationships between them, about twice as many statistically significantly active scaffolds were identified compared to the scaffold-tree-based approach. We suggest visualizing scaffold networks as islands of active scaffolds.


    Directory of Open Access Journals (Sweden)

    Vivek Mahalwar


    Full Text Available Obesity per se represents a condition of sex hormone imbalance in women. Obesity is associated with three biochemical alterations that affect normal ovulation e.g. 1. Hyperinsulinaemia 2. Increased peripheral conversion of androgen to estrogen and 3. Decrease level of sex hormone binding globulin (SHBG resulting in increased level of free oestradiol and testosterone. Level of sex hormone binding protein (SHBG tends to linearly decrease with increasing body fat and this may lead to an increased fraction of free androgens and thus estrogen level decreases. SHBG levels are regulated by a complex of factor including estrogen, iodothyronies and growth hormone as stimulating agents and androgens and insulin as inhibiting factor. The net balance of this regulation with the dominant role of insulin which inhibits SHBG synthesis in the liver may be responsible for the decrease of SHBG concentration observed in obesity. Fat represent a site of intensive sex hormone metabolism and interconversion due to the presence of several steroidaogenetic enzymes such as 3 beta dehydrogenese, 17 beta hydroxydehydrogenase and the aromatase systems. Obesity may thus add further specific mechanism in the development of androgen excess in women and decreases oestrogen. The present clinical study was planned to assess the efficacy of an indigenous compound in sthoulya janya artavakshaya, which contains Sunthi, Pippali, Maricha, Vidanga, Tvak, Guggullu, Gomutra in equal quantity and was made vati and given in the doses of 1 gm three times a day with luke warm water. The effect of indigenous compound as evident in the clinical trial was recorded along with detailed data pertaining to the case history.

  7. Anthocyanin Incorporated Dental Copolymer: Bacterial Growth Inhibition, Mechanical Properties, and Compound Release Rates and Stability by 1H NMR

    Directory of Open Access Journals (Sweden)

    Halyna Hrynash


    Full Text Available Objective. To evaluate bacterial growth inhibition, mechanical properties, and compound release rate and stability of copolymers incorporated with anthocyanin (ACY; Vaccinium macrocarpon. Methods. Resin samples were prepared (Bis-GMA/TEGDMA at 70/30 mol% and incorporated with 2 w/w% of either ACY or chlorhexidine (CHX, except for the control group. Samples were individually immersed in a bacterial culture (Streptococcus mutans for 24 h. Cell viability (n=3 was assessed by counting the number of colony forming units on replica agar plates. Flexural strength (FS and elastic modulus (E were tested on a universal testing machine (n=8. Compound release and chemical stability were evaluated by UV spectrophotometry and 1H NMR (n=3. Data were analyzed by one-way ANOVA and Tukey’s test (α = 0.05. Results. Both compounds inhibited S. mutans growth, with CHX being most effective (P<0.05. Control resin had the lowest FS and E values, followed by ACY and CHX, with statistical difference between control and CHX groups for both mechanical properties (P<0.05. The 24 h compound release rates were ACY: 1.33 μg/mL and CHX: 1.92 μg/mL. 1H NMR spectra suggests that both compounds remained stable after being released in water. Conclusion. The present findings indicate that anthocyanins might be used as a natural antibacterial agent in resin based materials.

  8. Organic electronic devices using phthalimide compounds (United States)

    Hassan, Azad M.; Thompson, Mark E.


    Organic electronic devices comprising a phthalimide compound. The phthalimide compounds disclosed herein are electron transporters with large HOMO-LUMO gaps, high triplet energies, large reduction potentials, and/or thermal and chemical stability. As such, these phthalimide compounds are suitable for use in any of various organic electronic devices, such as OLEDs and solar cells. In an OLED, the phthalimide compounds may serve various functions, such as a host in the emissive layer, as a hole blocking material, or as an electron transport material. In a solar cell, the phthalimide compounds may serve various functions, such as an exciton blocking material. Various examples of phthalimide compounds which may be suitable for use in the present invention are disclosed.

  9. Systematic Assessment of Molecular Selectivity at the Level of Targets, Bioactive Compounds, and Structural Analogues. (United States)

    Hu, Ye; Bajorath, Jürgen


    Through systematic mining of compound activity data, the target selectivity of bioactive compounds was systematically explored. The analysis was facilitated by applying, extending, and combining the concepts of target cliffs, selectivity cliffs, and matched molecular pairs. Selectivity relationships were explored at different levels including targets, individual bioactive compounds, and pairs of structural analogues. A variety of targets were identified for which active compounds were consistently nonselective or, by contrast, exclusively selective, making it possible to prioritize, or de-prioritize, targets for compound development. Furthermore, many chemical modifications were detected that altered compound selectivity in a well-defined manner including small structural changes that converted nonselective into target-selective compounds or inverted the target selectivity of active compounds. A large knowledge base of selectivity relationships across pharmaceutical targets and chemical modifications that alter selectivity was generated; this has been made freely available to the scientific community as a part of this investigation.

  10. Special Risks of Pharmacy Compounding (United States)

    ... Consumer Updates RSS Feed The Special Risks of Pharmacy Compounding Get Consumer Updates by E-mail Consumer ... page: A Troubling Trend What You Can Do Pharmacy compounding is a practice in which a licensed ...

  11. Spelling performance and semantic understanding of compound words by Greek students with learning disabilities. (United States)

    Tsesmeli, Styliani N; Koutselaki, Despoina


    The study aimed to investigate the spelling performance and the semantic understanding of compound words by 103 Greek primary school children (first through sixth grade). The experimental group comprised of 25 children with spelling difficulties and compared with a control group of 78 children of typical development. Children were asked to spell and define 20 concrete and abstract compounds. They were also asked to spell 20 different compounds after providing their definitions in terms of their morphological constituents. Main results indicated that concrete compounds were spelled and defined better than abstract ones, but the experimental group performed significantly lower than the control group on both word types. Children with spelling disabilities were able to use less etymological information in defining compound words than their typical classmates, suggesting that they understand less the internal structure of morphologically complex words. These results are compatible with the experimental literature and are discussed in terms of the morphophonemic nature of Greek language as a transparent orthography with a rich morphology.

  12. Hot wire chemical vapor deposition chemistry in the gas phase and on the catalyst surface with organosilicon compounds. (United States)

    Shi, Yujun


    CONSPECTUS: Hot wire chemical vapor deposition (HWCVD), also referred to as catalytic CVD (Cat-CVD), has been used to produce Si-containing thin films, nanomaterials, and functional polymer coatings that have found wide applications in microelectronic and photovoltaic devices, in automobiles, and in biotechnology. The success of HWCVD is largely due to its various advantages, including high deposition rate, low substrate temperatures, lack of plasma-induced damage, and large-area uniformity. Film growth in HWCVD is induced by reactive species generated from primary decomposition on the metal wire or from secondary reactions in the gas phase. In order to achieve a rational and efficient optimization of the process, it is essential to identify the reactive species and to understand the chemical kinetics that govern the production of these precursor species for film growth. In this Account, we report recent progress in unraveling the complex gas-phase reaction chemistry in the HWCVD growth of silicon carbide thin films using organosilicon compounds as single-source precursors. We have demonstrated that laser ionization mass spectrometry is a powerful diagnostic tool for studying the gas-phase reaction chemistry when combined with the methods of isotope labeling and chemical trapping. The four methyl-substituted silane molecules, belonging to open-chain alkylsilanes, dissociatively adsorb on W and Ta filaments to produce methyl radical and H2 molecule. Under the typical deposition pressures, with increasing number of methyl substitution, the dominant chemistry occurring in the gas phase switches from silylene/silene reactions to free-radical short chain reactions. This change in dominant reaction intermediates from silylene/silene to methyl radicals explains the observation from thin film deposition that silicon carbide films become more C-rich with a decreasing number of Si-H bonds in the four precursor molecules. In the case of cyclic monosilacyclobutanes, we have

  13. Tentative identification of polar and mid-polar compounds in extracts from wine lees by liquid chromatography-tandem mass spectrometry in high-resolution mode. (United States)

    Delgado de la Torre, M P; Priego-Capote, F; Luque de Castro, M D


    Sustainable agriculture has a pending goal in the revalorization of agrofood residues. Wine lees are an abundant residue in the oenological industry. This residue, so far, has been used to obtain tartaric acid or pigments but not for being qualitatively characterized as a source of polar and mid-polar compounds such as flavonoids, phenols and essential amino acids. Lees extracts from 11 Spanish wineries have been analyzed by liquid chromatography coupled to tandem mass spectrometry (LC-MS/MS) in high resolution mode. The high-resolution power of LC-MS/MS has led to the tentative identification of the most representative compounds present in wine lees, comprising primary amino acids, anthocyans, flavanols, flavonols, flavones and non-flavonoid phenolic compounds, among others. Attending to the profile and content of polar and mid-polar compounds in wine lees, this study underlines the potential of wine lees as an exploitable source to isolate interesting compounds.

  14. New Compounds from Euphorbia helioscopia and Absolute Configuration Determination by Computational Methods

    Energy Technology Data Exchange (ETDEWEB)

    He, Jiangbo; Zhu, Hua Jie; Luo, Gui Fen; Li, Yan; Cheng, Yong Xian [Chinese Academy of Sciences, Kunming (China); Chen, Hao; Chen, Shaopeng; Lu, Xin; Zhou, Guochun [Chinese Academy of Sciences, Guangzhou (China); Liu, Guang Ming [Dali University, Dali (China)


    The whole plant of Euphorbia helioscopia is an important traditional Chinese medicine. Fom its BuOH soluble extract, one new lactam, three new terpenoids including a new naturally occurring compound, and three known compounds were isolated. Their structures were identified by spectroscopic evidences. In particular, the absolute configurations of side chain of compounds 1 and 2 were determined using computational methods.

  15. Kinetics and Structure of Refractory Compounds and AlloysObtained by Mechanical Alloying

    Institute of Scientific and Technical Information of China (English)


    Refractory compounds are material with interesting properties for structural applications. However, the processing of such material is a great challenge because of their high melting temperature and limited ductility. Mechanical alloying is a novel technique of producing refractory compounds with specific properties. Kinetical and structural peculiarities of refractory compounds and alloys obtained by mechanical alloying are discussed.

  16. Evaluating the primary and/or diagenetic origin of rare earth element abundances in Ediacaran to early Cambrian phosphate deposits, Yangtze Platform (South China) by LA-ICPMS (United States)

    Hippler, Dorothee; Klügel, Andreas; Biedermann, Nicole; Guo, Qingjun; Franz, Gerhard


    The Precambrian-Cambrian time interval represents one of the greatest phosphogenic episodes in Earth's history with giant and well-preserved phosphate deposits occurring on the Yangtze Platform in South China. We investigated concentrations of rare earth elements (REE) and yttrium of shallow and deep-water sedimentary phosphate deposits of the Ediacaran Doushantou Formation and the early Cambrian Zhongyicun Formation by using LA-ICP mass spectrometry. The aim is to examine the temporal and spatial variability of seawater chemistry in conjunction with the conditions of phosphate formation and the evaluation of the extent of diagenetic modification. The mineralogical and textural composition of the samples was pre-screened using SEM and XRD, and polished thick sections were prepared for subsequent high-resolution LA-ICPMS analyses. Overall concentrations in REE range between 18 and 657 ppm, with elevated concentrations (> 200 ppm) in apatite from the deep-water phosphate deposits. REE+Y patterns of shallow-water phosphate deposits exhibit the evolution from flat shale-like to gently inclined seawater-derived patterns, with the early Cambrian phosphate deposits revealing distinct negative Ce- and positive Y-anomalies indicative for oxygenated surface waters. REE+Y patterns of phosphate deposits of the deep-water facies are flat to highly enriched in MREE, which is manifested in variably pronounced concave-down patterns. In detail, these patterns display different Ce-anomalies, as well as small positive Eu-anomalies. We propose that REE+Y patterns of Ediacaran and early Cambrian sedimentary phosphate deposits can inherit both primary and secondary signatures reflecting either seawater composition or diagenetic modification and fluid flow. The combination of imaging techniques and in-situ LA-ICPMS thereby enables a more sophisticated examination of the potential sources and processes than whole rock determinations. Placing the results in stratigraphic order and assuming

  17. Toward an efficient approach to identify molecular scaffolds possessing selective or promiscuous compounds. (United States)

    Yongye, Austin B; Medina-Franco, José L


    The concept of a recurrent scaffold present in a series of structures is common in medicinal drug discovery. We present a scaffold analysis of compounds screened across 100 sequence-unrelated proteins to identify scaffolds that drive promiscuity or selectivity. Selectivity and promiscuity play a major role in traditional and poly-pharmacological drug design considerations. The collection employed here is the first publicly available data set containing the complete screening profiles of more than 15 000 compounds from different sources. In addition, no scaffold analysis of this data set has been reported. The protocol described here employs the Molecular Equivalence Index tool to facilitate the selection of Bemis-Murcko frameworks in the data set, which contain at least five compounds and Scaffold Hunter to generate a hierarchical tree of scaffolds. The annotation of the scaffold tree with protein-binding profile data enabled the successful identification of mostly highly specific compounds, due to data set constraints. We also applied this approach to a public set of 1497 small molecules screened non-uniformly across a panel of 172 protein kinases. The approach is general and can be applied to any other data sets and activity readout.

  18. Composition of sulla (Hedysarum coronarium L.) honey solvent extractives determined by GC/MS: norisoprenoids and other volatile organic compounds. (United States)

    Jerković, Igor; Tuberoso, Carlo I G; Tuberso, Carlo I G; Gugić, Mirko; Bubalo, Dragan


    Samples of unifloral sulla (Hedysarum coronarum L.) honey from Sardinia (Italy) were analysed. To investigate the chemical composition of the honey volatiles two solvent systems were used for ultrasonic solvent extraction (USE): 1) a 1:2 (v/v) pentane and diethyl ether mixture and 2) dichloromethane. All the extracts were analysed by GC and GC/MS. These procedures have permitted the identification of 56 compounds that include norisoprenoids, benzene derivatives, aliphatic compounds and Maillard reaction products. Norisoprenoids were the major compounds in both extracts, dominated by vomifoliol (5.3-11.2%; 9.6-14.0%) followed by minor percentages of other norisoprenoids such as α-isophorone, 4-ketoisophorone, 3-oxo-α-ionol or 3-oxo-α-ionone. Other abundant single compounds in the extracts were 3-hydroxy-4-phenylbutan-2-one (0.8-5.4%; 0.6-5.7%) and methyl syringate (3.0-5.7%; 2.2-4.1%). The composition of the volatiles and semi-volatiles in the obtained extracts suggests that sulla honey is quite distinctive relative to the other honeys that have been chemically studied by GC/MS, but no specific markers of the honey botanical origin were found.

  19. Chemical composition and biological activity of four salvia essential oils and individual compounds against two species of mosquitoes. (United States)

    Ali, Abbas; Tabanca, Nurhayat; Demirci, Betul; Blythe, Eugene K; Ali, Zulfiqar; Baser, K Husnu Can; Khan, Ikhlas A


    The chemical compositions of essential oils obtained from four species of genus Salvia were analyzed by gas chromatography with a flame ionization detector (GC-FID) and gas chromatography-mass spectrometry (GC-MS). The main compounds identified from Salvia species essential oils were as follows: 1,8-cineole (71.7%), α-pinene (5.1%), camphor (4.4%), and β-pinene (3.8%) in Salvia apiana; borneol (17.4%), β-eudesmol (10.4%), bornyl acetate (5%), and guaiol (4.8%) in Salvia elegans; bornyl acetate (11.4%), β-caryophyllene (6.5%), caryophyllene oxide (13.5%), and spathulenol (7.0%) in Salvia leucantha; α-thujene (25.8%), viridiflorol (20.4%), β-thujene (5.7%), and camphor (6.4%) in Salvia officinalis. In biting-deterrent bioassays, essential oils of S. leucantha and S. elegans at 10 μg/cm(2) showed activity similar to that of DEET (97%, N, N-diethyl-m-toluamide) in two species of mosquitoes, whereas the activities of S. officinalis and S. apiana essential oils were lower than those of the other oils or DEET. Pure compounds β-eudesmol and guaiol showed biting-deterrent activity similar to DEET at 25 nmol/cm(2), whereas the activity of 13-epi-manool, caryophyllene oxide, borneol, bornyl acetate, and β-caryophyllene was significantly lower than that of β-eudesmol, guaiol, or DEET. All essential oils showed larvicidal activity except that of S. apiana, which was inactive at the highest dose of 125 ppm against both mosquito species. On the basis of 95% CIs, all of the essential oils showed higher toxicity in Anopheles quadrimaculatus than in Aedes aegypti. The essential oil of S. leucantha with an LC50 value of 6.2 ppm showed highest toxicity in An. quadrimaculatus.

  20. Leaf surface lipophilic compounds as one of the factors of silver birch chemical defense against larvae of gypsy moth.

    Directory of Open Access Journals (Sweden)

    Vyacheslav V Martemyanov

    Full Text Available Plant chemical defense against herbivores is a complex process which involves a number of secondary compounds. It is known that the concentration of leaf surface lipophilic compounds (SLCs, particularly those of flavonoid aglycones are increased with the defoliation treatment of silver birch Betula pendula. In this study we investigated how the alteration of SLCs concentration in the food affects the fitness and innate immunity of the gypsy moth Lymantria dispar. We found that a low SLCs concentrations in consumed leaves led to a rapid larval development and increased females' pupae weight (= fecundity compared to larvae fed with leaves with high SLCs content. Inversely, increasing the compounds concentration in an artificial diet produced the reverse effects: decreases in both larval weight and larval survival. Low SLCs concentrations in tree leaves differently affected larval innate immunity parameters. For both sexes, total hemocytes count in the hemolymph increased, while the activity of plasma phenoloxidase decreased when larvae consume leaves with reduced content of SLCs. Our results clearly demonstrate that the concentration of SLCs in silver birch leaves affects not only gypsy moth fitness but also their innate immune status which might alter the potential resistance of insects against infections and/or parasitoids.

  1. Origin of the Soluble Organic Compounds from Martian Regolith Breccia NWA 7533 by Orbitrap Spectrometry (United States)

    Orthous-Daunay, F. R.; Thissen, R.; Flandinet, L.; Néri, A.; Vuitton, V.; Beck, P.


    We present an Orbitrap study of the organic compounds extracted from NWA 7533 bulk rock. We describe its molecular complexity with respect to a chondritic reference (Murchison). We discuss the chemical processes occuring on Mars surface.

  2. Inhibition of Saccharomyces cerevisiae Pdr5p by a natural compound extracted from Brazilian Red Propolis

    Directory of Open Access Journals (Sweden)

    Cinzia Lotti


    Full Text Available Multidrug resistance of cancer cells and pathogenic microorganisms leading to the treatment failure of some forms of cancer or life-threatening bacterial or fungal infections is often caused by the overexpression of multidrug efflux pumps belonging to the ATP-binding cassette transporters superfamily. The multidrug resistance of fungal cells often involves the overexpression of efflux pumps belonging to the pleiotropic drug resistance (PDR family of ABC transporters. Possibly the best-studied fungal PDR transporter is the multidrug resistance transporter Pdr5p of Saccharomyces cerevisiae. Some research groups have been searching for new inhibitors of these efflux pumps in order to alleviate resistance. Natural products are a great source for the discovery of new compounds with biological activity. Propolis is a complex resinous material collected by honeybees from exudates and buds of certain plant sources and this material is thought to serve as a defense substance for bee hives. Propolis is widely used in traditional medicine and is reported to have a broad spectrum of pharmacological properties. Literature reported some biological functionalities of propolis, such as antibacterial, antiviral, fungicidal, anti-inflammatory and anti-carcinogenic activities. The chemical composition of propolis is qualitatively and quantitatively variable. Components isolated from methanolic extract of red Brazilian propolis (Alagoas, Northeast of Brazil are isoflavonoids (including pterocarpans, isoflavans, isoflavones, flavanones and polyprenylated benzophenones. In this work we demonstrated the effects of five different isolated compounds on the ATPase activity of Pdr5p. Out of all five substances tested, only BRP-1 was able to completely abolish the enzymatic activity while others worked as positive modulators of the enzyme activity. BRP-1also inhibited the efflux of Rhodamine 6G from yeast cells overexpressing Pdr5p. Taken together, these results

  3. Alternative method to detect compounds produced by Gambierdiscus spp.

    Directory of Open Access Journals (Sweden)

    Jon Andoni Sánchez


    Full Text Available Ciguatoxins (CTXs and CTX precursors are produced by several Gambierdiscus spp. These polyether toxins are associated to ciguatera fish poisoning (CFP. In addition to CTX, maitotoxins (MTX and gambierol are also produced by these dinoflagellates. MTX mechanism of action is strictly Ca2+ dependent, since the toxin induces a massive cytoplasmatic Ca2+ entrance. However, CTX activates the voltage-dependent sodium channels and no relation with calcium fluxes has been showed. The aim of this work was to study the effect of both toxins in the cytoplasmic calcium levels in the SH-SY5Y neuroblastoma cell line by using the fluorescent probe Fura-2 AM. Two completely different calcium profiles were obtained. While, MTX induces a sustained dose-dependent increase in Fura-2 ratio, CTX produces a light increase in dye ratio. From MTX results a calibration curve concentration versus Fura-2 ratio was obtained where the toxin concentration of an unknown sample can be calculated. Then, the effect of four samples from Gambierdiscus cultures was studied and different calcium profiles were obtained. A high increase in Fura-2 ratio was observed in two samples. The calcium profile was similar to MTX and by using the calibration curve the amount of toxin was calculated (4.9 and 1.8 nM of MTX. In the other samples, from the Fura-2 results the presence of CTX like compounds can be established.

  4. Control of postharvest Botrytis fruit rot of strawberry by volatile organic compounds of Candida intermedia. (United States)

    Huang, R; Li, G Q; Zhang, J; Yang, L; Che, H J; Jiang, D H; Huang, H C


    A study was conducted to identify volatile organic compounds or volatiles produced by Candida intermedia strain C410 using gas chromatography-mass spectrometry, and to determine efficacy of the volatiles of C. intermedia in suppression of conidial germination and mycelial growth of Botrytis cinerea and control of Botrytis fruit rot of strawberry. Results showed that, among 49 volatiles (esters, alcohols, alkenes, alkanes, alkynes, organic acids, ketones, and aldehydes) identified from C. intermedia cultures on yeast extract peptone dextrose agar, two compounds, 1,3,5,7-cyclooctatetraene and 3-methyl-1-butanol, were the most abundant. Synthetic chemicals of 1,3,5,7-cyclooctatetraene; 3-methyl-1-butanol; 2-nonanone; pentanoic acid, 4-methyl-, ethyl ester; 3-methyl-1-butanol, acetate; acetic acid, pentyl ester; and hexanoic acid, ethyl ester were highly inhibitory to conidial germination and mycelial growth of B. cinerea. Inhibition of conidial germination and mycelial growth of B. cinerea by volatiles of C. intermedia was also observed. Meanwhile, results showed that incidence and severity of Botrytis fruit rot of strawberry was significantly (P fruit to the volatiles from C. intermedia cultures or C. intermedia-infested strawberry fruit. These results suggest that the volatiles of C. intermedia C410 are promising biofumigants for control of Botrytis fruit rot of strawberry.

  5. Simultaneous Activation of Iron- and Thiol-Based Sensor-Regulator Systems by Redox-Active Compounds (United States)

    Lee, Kang-Lok; Yoo, Ji-Sun; Oh, Gyeong-Seok; Singh, Atul K.; Roe, Jung-Hye


    Bacteria in natural habitats are exposed to myriad redox-active compounds (RACs), which include producers of reactive oxygen species (ROS) and reactive electrophile species (RES) that alkylate or oxidize thiols. RACs can induce oxidative stress in cells and activate response pathways by modulating the activity of sensitive regulators. However, the effect of a certain compound on the cell has been investigated primarily with respect to a specific regulatory pathway. Since a single compound can exert multiple chemical effects in the cell, its effect can be better understood by time-course monitoring of multiple sensitive regulatory pathways that the compound induces. We investigated the effect of representative RACs by monitoring the activity of three sensor-regulators in the model actinobacterium Streptomyces coelicolor; SoxR that senses reactive compounds directly through oxidation of its [2Fe–2S] cluster, CatR/PerR that senses peroxides through bound iron, and an anti-sigma factor RsrA that senses RES via disulfide formation. The time course and magnitude of induction of their target transcripts were monitored to predict the chemical activities of each compound in S. coelicolor. Phenazine methosulfate (PMS) was found to be an effective RAC that directly activated SoxR and an effective ROS-producer that induced CatR/PerR with little thiol-perturbing activity. p-Benzoquinone was an effective RAC that directly activated SoxR, with slower ROS-producing activity, and an effective RES that induced the RsrA-SigR system. Plumbagin was an effective RAC that activated SoxR, an effective ROS-producer, and a less agile but effective RES. Diamide was an RES that effectively formed disulfides and a weak RAC that activated SoxR. Monobromobimane was a moderately effective RES and a slow producer of ROS. Interestingly, benzoquinone induced the SigR system by forming adducts on cysteine thiols in RsrA, revealing a new pathway to modulate RsrA activity. Overall, this study showed

  6. Suppressive effect of herbal compound 861 on chemical hepatocarcinogenesis in rats

    Institute of Scientific and Technical Information of China (English)

    崔儒涛; 王宝恩; 张福奎; 陈光勇; 尹珊珊


    Objective To investigate the effects of herbal compound 861 (Cpd861) on hepatocarcinogenesis induced by diethylntrosamine and 2-acetylaminofluorene (DEN-AAF) in female Sprague Dawley rats.Methods Liver preneoplastic foci were induced using the DEN-AAF method in female Sprague Dawley rats, which were then treated with Cpd861. For quantitative assessment of liver preneoplastic foci, the placental form of glutathione-S-transferase (GST-P) positive foci were measured using immunohistochemical staining and image analysis. GST-P protein expression was measured by Western blotting, mRNA expression was assessed by Northern blotting.Results Treatment using DEN-AAF caused a significant decrease in body weight and increase in liver weight compared to the control group. Oral Cpd861 administration essentially prevented DEN-AAF-induced body weight loss and liver weight increase. When 2-AAF was followed by treatment with Cpd861, there was a decrease in the number of large foci as compared to 2-AAF alone. However, there were still considerable numbers of small mixed clear/vacuolated cell foci, some of which were positive for GST-P. Significant increase in GST-P protein and mRNA expression were observed in the DEN-AAF group, while treatment with Cpd861 inhibited the increase. The effect of Cpd861 on hepatocarcinogenesis occurred in a concentration-dependent manner. Conclusion Chinese herbal compound Cpd861 prevents hepatocarcinogenesis in DEN-AAF-induced liver preneoplastic lesions in rats.

  7. Biocide effects of volatile organic compounds produced by potential biocontrol rhizobacteria on Sclerotinia sclerotiorum

    Directory of Open Access Journals (Sweden)

    Annalisa eGiorgio


    Full Text Available Six rhizobacteria isolated from common bean and able to protect bean plants from the common bacterial blight causal agent, were in vitro evaluated for their potential antifungal effects toward different plant pathogenic fungi, mostly soil-borne. By dual culture assays, the above bacteria resulted producing diffusible and volatile metabolites which inhibited the growth of the majority of the pathogens under study. In particular, the latter substances highly affected the mycelium growth of Sclerotinia sclerotiorum strains, one of which was selected for further studies either on mycelium or sclerotia.Gas chromatographic analysis of the bacterial volatiles led to the identification of an array of volatile organic compounds (VOCs. Time course studies showed the modification of the VOCs profile along a period of 5 days. In order to evaluate the single detected VOC effects on fungal growth, some of the pure compounds were tested on S. sclerotiorum mycelium and their minimal inhibitory quantities were determined. Similarly, the minimal inhibitory quantities on sclerotia germination were also defined. Moreover, observations by light and transmission electron microscopes highlighted hyphae cytoplasm granulation and ultrastructural alterations at cell organelles, mostly membranes, mitochondria and endoplasmic reticulum. The membranes appeared one of the primary targets of bacterial volatiles, as confirmed by haemolytic activity observed for the majority of pure VOCs. However, of interest is the alteration observed on mitochondria as well.

  8. Kinase regulation by sulfur and selenium containing compounds. (United States)

    Sanmartín, Carmen; Plano, Daniel; Font, María; Palop, Juan Antonio


    Kinases are enzymes that are involved in a wide-range of cellular targets such as cell proliferation, metabolism, survival and apoptosis. Aberrations in the activity of the kinases have been linked to many human diseases such as diabetes, inflammation and cancer. The discovery of more than 518 kinases encoded by the human genome has spurred the development of rapid screening techniques for potential drugs against these enzymes and these have been identified as interesting targets for medicinal chemistry programs, especially in cancer therapy. On the other hand, sulfur and selenium have been increasingly recognized as essential elements in biology and medicine. Converging data from epidemiological and clinical studies have highlighted these elements as effective chemopreventive agents, particularly against various types of cancer (prostate, lung, breast, leukemia, colon, skin, lymphome, thyroid, pancreas, liver). These elements act through a wide range of potential mechanisms where one identified signal pathway event is kinase modulation, which is common for the two elements and emerges as a valid target. The kinases modulated by sulfur and selenium derivatives include MAP, ERK, JNK, Akt, Cdc2, Cyclin B1 and Cdc25c amongst others. Although both of the elements in question are in the same group in the periodic table and have similar biochemistries, there are relevant differences related to redox potentials, stabilities, oxidation states and anticancer activity. Literature data suggest that the replacement of sulfur by selenium in established cancer chemopreventive agents results in more effective chemopreventive analogs. In view of the multi-target kinase mechanisms in preventing cellular transformation, as well as the differences and similarities between them, in this review we focus on the development of new structures that contain selenium and/or sulfur and discuss our understanding of the regulation of antitumoral effects with emphasis on kinase modulation

  9. Measurements of Volatile Organic Compounds by GC-MS in Rural Alabama during the 2013 SOAS Campaign (United States)

    Koss, A.; Olson, K. F.; De Gouw, J. A.; Goldstein, A. H.


    Volatile organic compounds (VOCs) are a large class of chemicals that are emitted into the atmosphere by both human and natural biological activity. VOCs are comprised of both precursor compounds that drive oxidation chemistry and oxidation products. Extensive measurements of VOCs can help determine the relationships between precursor and secondary compounds, and the relative effects of anthropogenic and biogenic emissions on climate and air quality. The Southeastern US is a region of particular research interest, as it is strongly affected by both anthropogenic and biogenic VOCs. As part of the 2013 Southern Oxidant and Aerosol intensive study (SOAS), an in-situ gas-chromatograph mass spectrometer (GC-MS) was deployed at a forested site in rural Alabama. This site was dominated by biogenic emissions, but was also subject to anthropogenic influence. The GC-MS measured a large number of primary and secondary anthropogenic and biogenic VOCs in the C2 to C11 range, with a time resolution of 30 minutes. Measured compounds of particular interest include isoprene, speciated monoterpenes, methylvinylketone (MVK), methacrolein, C2 to C11 alkanes, lightweight unsaturated hydrocarbons including ethene, propene, and acetylene, C6 to C9 aromatics, C1 to C7 oxygenated VOCS (alcohols, ketones, aldehydes), halogenated VOCs, acetonitrile, and several sulfur-containing compounds. A summary of these measurements will be presented. This summary will include characterization of various anthropogenic and biogenic sources sampled at the site, relationships of the most important VOCs to basic meteorological conditions, and diurnal profiles that illustrate shifts in photochemistry and emissions. These GCMS measurements will provide key information for constraints in models and to aid in the interpretation of data from other instruments.

  10. Selectivity of Chemoresistive Sensors Made of Chemically Functionalized Carbon Nanotube Random Networks for Volatile Organic Compounds (VOC

    Directory of Open Access Journals (Sweden)

    Jean-François Feller


    Full Text Available Different grades of chemically functionalized carbon nanotubes (CNT have been processed by spraying layer-by-layer (sLbL to obtain an array of chemoresistive transducers for volatile organic compound (VOC detection. The sLbL process led to random networks of CNT less conductive, but more sensitive to vapors than filtration under vacuum (bucky papers. Shorter CNT were also found to be more sensitive due to the less entangled and more easily disconnectable conducting networks they are making. Chemical functionalization of the CNT’ surface is changing their selectivity towards VOC, which makes it possible to easily discriminate methanol, chloroform and tetrahydrofuran (THF from toluene vapors after the assembly of CNT transducers into an array to make an e-nose. Interestingly, the amplitude of the CNT transducers’ responses can be enhanced by a factor of five (methanol to 100 (chloroform by dispersing them into a polymer matrix, such as poly(styrene (PS, poly(carbonate (PC or poly(methyl methacrylate (PMMA. COOH functionalization of CNT was found to penalize their dispersion in polymers and to decrease the sensors’ sensitivity. The resulting conductive polymer nanocomposites (CPCs not only allow for a more easy tuning of the sensors’ selectivity by changing the chemical nature of the matrix, but they also allow them to adjust their sensitivity by changing the average gap between CNT (acting on quantum tunneling in the CNT network. Quantum resistive sensors (QRSs appear promising for environmental monitoring and anticipated disease diagnostics that are both based on VOC analysis.

  11. Chemical effect on the K shell absorption parameters of some selected cerium compounds (United States)

    Akman, F.; Kaçal, M. R.; Durak, R.


    In this study, the photoelectric cross section values of Ce, CeCl3.7H2O, Ce2(SO4)3, Ce(OH)4 and Ce2O3 samples were measured in the energy range from 31.82 keV up to 51.70 keV by adopting in narrow beam geometry. Using these photoelectric cross sections, the K shell photoelectric cross sections at the K-edge, the K shell absorption jump ratios and jump factors, the Davisson-Kirchner ratios and K shell oscillator strength values were estimated experimentally. The measured parameters were compared with the theoretical calculated values. It is observed that the K shell photoelectric cross section at the K-edge and K shell oscillator strength values of an element are affected by the chemical environment of material while the K shell absorption jump ratio, K shell absorption jump factor and Davisson-Kirchner ratio are not affected by the chemical environment of material for the present samples. To the best of our knowledge, the chemical effects on the Davisson-Kirchner ratio and K shell oscillator strength have not been discussed for any element by now.

  12. Speciation of volatile organic compound emissions for regional air quality modeling of particulate matter and ozone (United States)

    Makar, P. A.; Moran, M. D.; Scholtz, M. T.; Taylor, A.


    A new classification scheme for the speciation of organic compound emissions for use in air quality models is described. The scheme uses 81 organic compound classes to preserve both net gas-phase reactivity and particulate matter (PM) formation potential. Chemical structure, vapor pressure, hydroxyl radical (OH) reactivity, freezing point/boiling point, and solubility data were used to create the 81 compound classes. Volatile, semivolatile, and nonvolatile organic compounds are included. The new classification scheme has been used in conjunction with the Canadian Emissions Processing System (CEPS) to process 1990 gas-phase and particle-phase organic compound emissions data for summer and winter conditions for a domain covering much of eastern North America. A simple postprocessing model was used to analyze the speciated organic emissions in terms of both gas-phase reactivity and potential to form organic PM. Previously unresolved compound classes that may have a significant impact on ozone formation include biogenic high-reactivity esters and internal C6-8 alkene-alcohols and anthropogenic ethanol and propanol. Organic radical production associated with anthropogenic organic compound emissions may be 1 or more orders of magnitude more important than biogenic-associated production in northern United States and Canadian cities, and a factor of 3 more important in southern U.S. cities. Previously unresolved organic compound classes such as low vapour pressure PAHs, anthropogenic diacids, dialkyl phthalates, and high carbon number alkanes may have a significant impact on organic particle formation. Primary organic particles (poorly characterized in national emissions databases) dominate total organic particle concentrations, followed by secondary formation and primary gas-particle partitioning. The influence of the assumed initial aerosol water concentration on subsequent thermodynamic calculations suggests that hydrophobic and hydrophilic compounds may form external

  13. Heterogeneous photocatalytic reactions of sulfur aromatic compounds. (United States)

    Samokhvalov, Alexander


    Sulfur aromatic compounds, such as mono-, di-, tri-, and tetraalkyl-substituted thiophene, benzothiophenes, dibenzothiophenes, are the molecular components of many fossils (petroleum, oil shale, tar sands, bitumen). Structural units of natural, cross-linked heteroaromatic polymers present in brown coals, turf, and soil are similar to those of sulfur aromatic compounds. Many sulfur aromatic compounds are found in the streams of petroleum refining and upgrading (naphthas, gas oils) and in the consumer products (gasoline, diesel, jet fuels, heating fuels). Besides fossils, the structural fragments of sulfur aromatic compounds are present in molecules of certain organic semiconductors, pesticides, small molecule drugs, and in certain biomolecules present in human body (pheomelanin pigments). Photocatalysis is the frontier area of physical chemistry that studies chemical reactions initiated by absorption of photons by photocatalysts, that is, upon electronic rather than thermal activation, under "green" ambient conditions. This review provides systematization and critical review of the fundamental chemical and physicochemical information on heterogeneous photocatalysis of sulfur aromatic compounds accumulated in the last 20-30 years. Specifically, the following topics are covered: physicochemical properties of sulfur aromatic compounds, major classes of heterogeneous photocatalysts, mechanisms and reactive intermediates of photocatalytic reactions of sulfur aromatic compounds, and the selectivity of these reactions. Quantum chemical calculations of properties and structures of sulfur aromatic compounds, their reactive intermediates, and the structure of adsorption complexes formed on the surface of the photocatalysts are also discussed.

  14. Removal of pathogenic bacterial biofilms by combinations of oxidizing compounds. (United States)

    Olmedo, Gabriela María; Grillo-Puertas, Mariana; Cerioni, Luciana; Rapisarda, Viviana Andrea; Volentini, Sabrina Inés


    Bacterial biofilms are commonly formed on medical devices and food processing surfaces. The antimicrobials used have limited efficacy against the biofilms; therefore, new strategies to prevent and remove these structures are needed. Here, the effectiveness of brief oxidative treatments, based on the combination of sodium hypochlorite (NaClO) and hydrogen peroxide (H2O2) in the presence of copper sulfate (CuSO4), were evaluated against bacterial laboratory strains and clinical isolates, both in planktonic and biofilm states. Simultaneous application of oxidants synergistically inactivated planktonic cells and prevented biofilm formation of laboratory Escherichia coli, Salmonella enterica serovar Typhimurium, Klebsiella pneumoniae, and Staphylococcus aureus strains, as well as clinical isolates of Salmonella enterica subsp. enterica, Klebsiella oxytoca, and uropathogenic E. coli. In addition, preformed biofilms of E. coli C, Salmonella Typhimurium, K. pneumoniae, and Salmonella enterica exposed to treatments were removed by applying 12 mg/L NaClO, 0.1 mmol/L CuSO4, and 350 mmol/L H2O2 for 5 min. Klebsiella oxytoca and Staphylococcus aureus required a 5-fold increase in NaClO concentration, and the E. coli clinical isolate remained unremovable unless treatments were applied on biofilms formed within 24 h instead of 48 h. The application of treatments that last a few minutes using oxidizing compounds at low concentrations represents an interesting disinfection strategy against pathogens associated with medical and industrial settings.

  15. Aminopropyl thiophene compounds (United States)

    Goodman, Mark M.; Knapp, Jr., Furn F.


    Radiopharmaceuticals useful in brain imaging comprising radiohalogenated thienylethylamine derivatives. The compounds are 5-halo-thiophene-2-isopropyl amines able to cross the blood-brain barrier and be retained for a sufficient length of time to allow the evaluation of regional blood flow by radioimaging of the brain.

  16. Generation of aroma compounds in a fermented sausage meat model system by Debaryomyces hansenii strains. (United States)

    Cano-García, Liliana; Rivera-Jiménez, Silvia; Belloch, Carmela; Flores, Mónica


    The ability of seven Debaryomyces hansenii strains to generate aroma compounds in a fermented sausage model system was evaluated. The presence of the yeast, in the inoculated models, was confirmed by PCR amplification of M13 minisatellite. Volatile compounds production was analysed using Solid Phase Micro-Extraction and gas chromatography/mass spectrometry. Forty volatile compounds were detected, quantified and their odour activity values (OAVs) calculated. All volatile compounds increased during time in the inoculated models although significant differences were found amongst them. Ester and sulphur production was strongly dependent on the strain inoculated. D. hansenii P2 and M6 strains were the highest producers of sulphur compounds where dimethyl disulphide and dimethyl trisulfide were the most prominent aroma components identified by their OAVs whereas, M4 showed the highest OAVs for ester compounds followed by the P2 strain. The meat model system has been useful to show the real ability of yeast strains to produce aroma compounds.

  17. A Quantum Chemical and Statistical Study of Cytotoxic Activity of Compounds Isolated from Curcuma zedoaria

    Directory of Open Access Journals (Sweden)

    Omer Abdalla Ahmed Hamdi


    Full Text Available A series of 21 compounds isolated from Curcuma zedoaria was subjected to cytotoxicity test against MCF7; Ca Ski; PC3 and HT-29 cancer cell lines; and a normal HUVEC cell line. To rationalize the structure–activity relationships of the isolated compounds; a set of electronic; steric and hydrophobic descriptors were calculated using density functional theory (DFT method. Statistical analyses were carried out using simple and multiple linear regressions (SLR; MLR; principal component analysis (PCA; and hierarchical cluster analysis (HCA. SLR analyses showed that the cytotoxicity of the isolated compounds against a given cell line depend on certain descriptors; and the corresponding correlation coefficients (R2 vary from 0%–55%. MLR results revealed that the best models can be achieved with a limited number of specific descriptors applicable for compounds having a similar basic skeleton. Based on PCA; HCA and MLR analyses; active compounds were classified into subgroups; which was in agreement with the cell based cytotoxicity assay.

  18. Potencial herbicida da biomassa e de substâncias químicas produzidas pelo fungo endofítico Pestalotiopsis guepinii Herbicide potential of the biomass and chemical compounds produced by the fungus Pestalotiopsis guepinii

    Directory of Open Access Journals (Sweden)

    L.S. Santos


    .Many of the chemical compounds found in nature that are produced by plants or microorganisms can offer new and efficient ways of controlling pests in agriculture and agricultural practice, with the help of fungi. The objective of this work is to characterize the inhibitory potential for seed germination and the plantlet development of two weed species using extracts and compounds obtained from biomass produced by Pestalotiopsis guepinii, an endophytic fungus of the species Virola michelii. The bioassays were developed under controlled conditions at 25 ºC and 12-hour photoperiod for germination, and at 25 ºC and 12-hour photoperiod for root and hypocotyl development. The crude extracts were analyzed at a concentration of 1.0% (m/v. The results showed that the more polar extracts (MeOH-1 and MeOH-2 have the highest inhibitory potential, although the hexane and ethyl acetate extract effects were important, especially for seed germination. Comparatively, weed seed germination was more sensitive to the effects than plantlet development. Mimosa pudica was more affected by the inhibitory effects of the extracts. However, for seed germination of Senna obtusifolia, the extract MeOH-1 showed 100% inhibition. The compounds ergosterol and ergosterol peroxide showed an inhibitory potential always below 35%, not showing the inhibitory potential of the hexane extract from which they were isolated. When these compounds were tested together, little increase was observed in the inhibitory activity.

  19. Determination of ammonia and primary amine compounds and Kjeldahl nitrogen in water samples with a modified Roth's fluorimetric method. (United States)

    Lloret, S Meseguer; Andrés, J Verdú; Legua, C Molins; Falcó, P Campíns


    A method for the simultaneous determination of primary amino groups and ammonium ion has been proposed. The method is based in solution derivatization with o-Phthaldialdehyde/N-acetyl-cisteine (OPA/NAC) and fluorescence measurement of the formed isoindols. Analytical characteristics and description of the developed procedure have been provided. The calibration graphs for ammonium (up to 1.44mgL(-1) of N) and methylamine as primary amino model compound (up to 0.282mgL(-1) of N), were obtained. Bivariate and multivariate calibration models have been tested. The limits of detection were 0.07mgL(-1) of N and 0.004mgL(-1) of N for ammonium and amine, respectively. The procedure was first applied directly to standard solutions containing ammonium and amines and secondly to digested solutions by Kjeldahl method. The results obtained allowed to establish the best digestion conditions in order to perform the total amine conversion into ammonium. This procedure has been also applied to real samples (irrigation ditch, residual and fountain waters) and the concentrations of primary amine groups and ammonium have been evaluated. The results obtained after Kjeldahl digestion allowed to estimate the total Kjeldahl N contained in the samples. The samples were also analysed by Nessler method and similar results were obtained.

  20. Chlorinated organic compounds in urban river sediments

    Energy Technology Data Exchange (ETDEWEB)

    Soma, Y.; Shiraishi, H.; Inaba, K. [National Inst. of Environmental Studies, Tsukuba, Ibaraki (Japan)


    Among anthropogenic chemicals, many chlorinated organic compounds have been used as insecticides and detected frequently as contaminants in urban river sediments so far. However, the number and total amount of chemicals produced commercially and used are increasing year by year, though each amount of chemicals is not so high. New types of contaminants in the environment may be detected by the use of newly developed chemicals. Chlorinated organic compounds in the urban river sediments around Tokyo and Kyoto, large cities in Japan, were surveyed and recent trends of contaminants were studied. Contaminants of the river sediments in industrial areas had a variety, but PCB (polychlorinated biphenyls) was detected in common in industrial areas. Concentration of PCB related well to the number of factories on both sides of rivers, although the use of PCB was stopped 20 years ago. In domestic areas, Triclosan (5-chloro-2-(2,4-dichlorophenoxy)-phenol) and Triclocarban (3,4,4{prime}-trichlorocarbanilide)(both are contained in soap or shampoo for fungicides), p-dichlorobenzene (insecticides for wears) and TCEP(tris-chloroethyl phosphate) were detected. EOX(extracted organic halogen) in the sediments was 5 to 10 times of chlorinated organic compounds detected by GC/MS. Major part of organic halogen was suggested to be included in chlorinated organics formed by bleaching or sterilization.

  1. Digestibility, chemical compound and protein quality of amaranthus forage at two harvested cut

    Directory of Open Access Journals (Sweden)

    pooria ehsani


    Full Text Available Introduction Amaranth, genus Amaranthus, belongs to the Amaranthaceae family and includes more than 60 species (28. Amaranth forage, is distinguished by high yield performance of up to 70 t/ha (30. Plant maturity was found to affect neutral detergent fiber (NDF, acid detergent fiber (ADF, lignin, CP and nitrate content of amaranth forage (27. Several studies (21, 27, 29 have shown that the nutritive value of amaranth as a ruminant feed is equal to, or better than, commonly used forages such as alfalfa. Its favorable chemical analysis (e.g., high crude protein (CP and low lignin ranges from 80 to 285 and from 17 to 73 g/kg DM, respectively and its high dry matter (DM digestibility (590–790 g/kg DM low nitrate and oxalic acid concentrations (below toxic levels suggest that it has potential value as a ruminant feedstuff (21, 23, 27. Materials and Methods The forage was planted in spring at one field (10 ha near Karaj city (Iran. The area is at an altitude of 1215 m above sea level, with a mean annual rainfall and temperature is 305.8 mm and 15C◦, respectively. In the early autumn, samples were harvested by hand from at least 10 locations within the field and pooled to five samples. The dry samples were analyzed for DM (method 930.15, ash (method 924.05 and CP (method 9 84.13 of AOAC (6. Neutral detergent fibre (NDF and acid detergent fibre (ADF according to the method of Robertson and Van Soest (35 with NDF and ADF assayed sequentially without a heat stable amylase, and expressed inclusive of residual ash (25. Insoluble CP, soluble CP (SP, true protein (TP, AD insoluble CP (ADICP and ND insoluble CP (NDICP were determined according to Licitra method (15. Nitrate was determined by a colorimetric method (8, and oxalic acid was determined according to Abaza method (2. Ca and Mg were determined by atomic absorption, P was analyzed by spectrophotometer and K by flame emission spectrometer (6. DMD, OMD and DOMD were determined by a two stage

  2. Inhibitors of VIM-2 by screening pharmacologically active and click-chemistry compound libraries. (United States)

    Minond, Dmitriy; Saldanha, S Adrian; Subramaniam, Prem; Spaargaren, Michael; Spicer, Timothy; Fotsing, Joseph R; Weide, Timo; Fokin, Valery V; Sharpless, K Barry; Galleni, Moreno; Bebrone, Carine; Lassaux, Patricia; Hodder, Peter


    VIM-2 is an Ambler class B metallo-beta-lactamase (MBL) capable of hydrolyzing a broad-spectrum of beta-lactam antibiotics. Although the discovery and development of MBL inhibitors continue to be an area of active research, an array of potent, small molecule inhibitors is yet to be fully characterized for VIM-2. In the presented research, a compound library screening approach was used to identify and characterize VIM-2 inhibitors from a library of pharmacologically active compounds as well as a focused 'click' chemistry library. The four most potent VIM-2 inhibitors resulting from a VIM-2 screen were characterized by kinetic studies in order to determine K(i) and mechanism of enzyme inhibition. As a result, two previously described pharmacologic agents, mitoxantrone (1,4-dihydroxy-5,8-bis([2-([2-hydroxyethyl]amino)ethyl]amino)-9,10-anthracenedione) and 4-chloromercuribenzoic acid (pCMB) were found to be active, the former as a non-competitive inhibitor (K(i)=K(i)(')=1.5+/-0.2microM) and the latter as a slowly reversible or irreversible inhibitor. Additionally, two novel sulfonyl-triazole analogs from the click library were identified as potent, competitive VIM-2 inhibitors: N-((4-((but-3-ynyloxy)methyl)-1H-1,2,3-triazol-5-yl)methyl)-4-iodobenzenesulfonamide (1, K(i)=0.41+/-0.03microM) and 4-iodo-N-((4-(methoxymethyl)-1H-1,2,3-triazol-5-yl)methyl)benzenesulfonamide (2, K(i)=1.4+/-0.10microM). Mitoxantrone and pCMB were also found to potentiate imipenem efficacy in MIC and synergy assays employing Escherichia coli. Taken together, all four compounds represent useful chemical probes to further investigate mechanisms of VIM-2 inhibition in biochemical and microbiology-based assays.

  3. BAHD or SCPL acyltransferase? What a dilemma for acylation in the world of plant phenolic compounds. (United States)

    Bontpart, Thibaut; Cheynier, Véronique; Ageorges, Agnès; Terrier, Nancy


    Phenolic compounds are secondary metabolites involved in several plant growth and development processes, including resistance to biotic and abiotic stresses. The biosynthetic pathways leading to the vast diversity of plant phenolic products often include an acylation step, with phenolic compounds being the donor or acceptor molecules. To date, two acyltransferase families using phenolic compounds as acceptor or donor molecules have been described, with each using a different 'energy-rich' acyl donor. BAHD-acyltransferases, named after the first four biochemically characterized enzymes of the group, use acyl-CoA thioesters as donor molecules, whereas SCPL (Serine CarboxyPeptidase Like)-acyltransferases use 1-O-β-glucose esters. Here, common and divergent specifications found in the literature for both enzyme families were analyzed to answer the following questions. Are both acyltransferases involved in the synthesis of the same molecule (or same group of molecules)? Are both acyltransferases recruited in the same plant? How does the subcellular localization of these enzymes impact metabolite trafficking in plant cells?

  4. Carbon-Based Compounds and Exobiology (United States)

    Kerridge, John; DesMarais, David; Khanna, R. K.; Mancinelli, Rocco; McDonald, Gene; diBrozollo, Fillipo Radicati; Wdowiak, Tom


    The Committee for Planetary and Lunar Explorations (COMPLEX) posed questions related to exobiological exploration of Mars and the possibility of a population of carbonaceous materials in cometary nuclei to be addressed by future space missions. The scientific objectives for such missions are translated into a series of measurements and/or observations to be performed by Martian landers. These are: (1) A detailed mineralogical, chemical, and textural assessment of rock diversity at a landing site; (2) Chemical characterization of the materials at a local site; (3) Abundance of Hydrogen at any accessible sites; (4) Identification of specific minerals that would be diagnostic of aqueous processes; (5) Textual examination of lithologies thought to be formed by aqueous activity; (6) Search for minerals that might have been produced as a result of biological processes; (7) Mapping the distribution, in three dimensions, of the oxidant(s) identified on the Martian surface by the Viking mission; (8) Definition of the local chemical environment; (9) Determination of stable-isotopic ratios for the biogenic elements in surface mineral deposits; (10) Quantitative analysis of organic (non-carbonate) carbon; (11) Elemental and isotopic composition of bulk organic material; (12) Search for specific organic compounds that would yield information about synthetic mechanisms, in the case of prebiotic evolution, and about possible bio-markers, in the case of extinct or extant life; (13) and Coring, sampling, and detection of entrained gases and cosmic-ray induced reaction products at the polar ice cap. A discussion of measurements and/or observations required for cometary landers is included as well.

  5. Evaluation of some microbial agents, natural and chemical compounds for controlling tomato leaf miner, Tuta absoluta (Meyrick (Lepidoptera: Gelechiidae

    Directory of Open Access Journals (Sweden)

    Abd El-Ghany Nesreen M.


    Full Text Available Solanaceous plants have a great economic impact in Egypt. These groups of plants include potatoes, tomatoes and eggplants. The new invasive pest of tomatoes, Tuta absoluta (Meyrick causes the greatest crop losses which can range from 60 to 100%. After its detection in Egypt during the last half of 2009, it spread quickly to all provinces in the country. We aiming to propose a sustainable control program for this devastating pest. In this research we tested three groups of control agents. The first was microbial and natural, the second - plant extracts and the third - chemical insecticides. Our results showed that the impact of T. absoluta can be greatly reduced by the use of sustainable control measures represented by different insecticide groups. Bioassay experiments showed that this devastating pest can be controlled with some compounds that give high mortality rates. Of these compounds, spinosad and Beauveria bassiana, microbial control agents, followed by azadirachtin, gave the best results in controlling T. absoluta. Of the chemical insecticides, lambda-cyhalotrin was the most effective, followed by lufenuron and profenofos. In conclusion we encourage farmers to use microbial and natural control measures in combating the tomato leafminer, T. absoluta, in Integrated Pest Mangement (IPM programs.

  6. Influence of olive oil phenolic compounds on headspace aroma release by interaction with whey proteins. (United States)

    Genovese, Alessandro; Caporaso, Nicola; De Luca, Lucia; Paduano, Antonello; Sacchi, Raffaele


    The release of volatile compounds in an oil-in-water model system obtained from olive oil-whey protein (WP) pairing was investigated by considering the effect of phenolic compounds. Human saliva was used to simulate mouth conditions by retronasal aroma simulator (RAS) analysis. Twelve aroma compounds were quantified in the dynamic headspace by SPME-GC/MS. The results showed significant influences of saliva on the aroma release of virgin olive oil (VOO) volatiles also in the presence of WP. The interaction between WP and saliva leads to lower headspace release of ethyl esters and hexanal. Salivary components caused lower decrease of the release of acetates and alcohols. A lower release of volatile compounds was found in the RAS essay in comparison to that in orthonasal simulation of only refined olive oil (without addition of saliva or WP), with the exception of hexanal and 1-penten-3-one, where a significantly higher release was found. Our results suggest that the extent of retronasal odor (green, pungent) of these two volatile compounds is higher than orthonasal odor. An extra VOO was used to verify the release in model systems, indicating that WP affected aroma release more than model systems, while saliva seems to exert an opposite trend. A significant increase in aroma release was found when phenolic compounds were added to the system, probably due to the contrasting effects of binding of volatile compounds caused by WP, for the polyphenol-protein interaction phenomenon. Our study could be applied to the formulation of new functional foods to enhance flavor release and modulate the presence and concentrations of phenolics and whey proteins in food emulsions/dispersions.

  7. Selection of aroma compounds for the differentiation of wines obtained by fermenting musts with starter cultures of commercial yeast strains. (United States)

    Vararu, Florin; Moreno-García, Jaime; Zamfir, Cătălin-Ioan; Cotea, Valeriu V; Moreno, Juan


    Nine wines obtained by fermenting Aligoté musts with individual starter cultures of eight Saccharomyces cerevisiae yeast strains and with the indigenous microbiota were compared in terms of their composition in minor volatile aroma compounds. An easy handle methodology Stir-Bar-Sorptive-Adsorption, Gas Chromatography-Mass Spectrometry based, permits the identification of 49 aroma compounds. The rearrangement of these aroma compounds in six chemical families permits the establishment of a finger printing for each wine. Eighteen aroma compounds that exhibit a high differentiation power (p⩽0.05) were selected for chemometric analysis. The Principal Component Analysis carried out with these aroma compounds reveal that the first two principal components explain 53.8% and 17.2% of the total variance, respectively, allowing the establishment of nine different groups, in accordance with the wine types obtained. These results reveal analytical differences among the wines that are not recognized by sensorial analysis.

  8. Characterization of volatile compounds responsible for the aroma in naturally fermented sausages by gas chromatography-olfactometry. (United States)

    Olivares, Alicia; Navarro, José Luis; Flores, Mónica


    The objective of this study was to characterize naturally fermented dry sausages produced without the use of microbial starters and to determine which odour-active compounds are responsible for their aroma. The traditional manufacture was responsible for different chemical characteristics and consumer's acceptance. The volatile compounds detected in the headspace comprised a complex mixture of volatile compounds derived from bacterial metabolism (mainly esterase activity of Staphyloccoci), spices and lipid auto-oxidation. The odour-active volatile compounds were identified using gas chromatography coupled to olfactometry (GC-O) using the detection frequency method. The aroma profile was characterized by the presence of several compounds such as acetic acid, ethyl butanoate, hexanal, methional, 1-octen-3-ol, benzeneacetaldehyde and 4-methyl-phenol. However, naturally fermented sausages were also characterized by numerous esters, both ethyl and methyl esters, which impart a wide variety of fruity notes.

  9. Study of flavour compounds from orange juices by HS-SPME and GC-MS (United States)

    Schmutzer, G.; Avram, V.; Covaciu, F.; Feher, I.; Magdas, A.; David, L.; Moldovan, Z.


    The flavour of the orange juices, which gives the taste and odour of the product, is an important criterion about the products quality for consumers. A fresh single strength and two commercial orange juices (obtained from concentrate) flavour profile were studied using a selective and sensitive gas chromatography - mass spectrometry (GC-MS) analytical system, after a solvent free, single step preconcentration and extraction technique, the headspace solid phase microextraction (HP-SPME). In the studied orange juices 55 flavour compounds were detected and classified as belonging to the esters, alcohols, ketones, monoterpenes and sesquiterpenes chemical families. The fresh single strength orange juice was characterized by high amount of esters, monoterpenes and sesquiterpenes. Limonene and valencene were the most abundant flavours in this fresh natural orange juice. Alcohols and ketones were found in higher concentration in the commercial orange juices made from concentrate, than in the single strength products. Nevertheless, in commercial juices the most abundant flavour was limonene and α-terpineol. The results highlight clear differences between fresh singles strength orange juice and juice from concentrate. The orange juices reconstructed from concentrate, made in Romania, present low quantity of flavour compounds, suggesting the absence or a low rearomatization process, but extraneous components were not detected.

  10. Degradation of phenolic compounds by using advanced oxidation processes

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez, M. [Univ. de los Andes, Escuela Basica de Ingenieria, La Hechicera, Merida (Venezuela); Hincapie, M. [Dept. de Ingenieria Sanitaria y Ambiental, Univ. de Antioquia, Medellin (Colombia); Curco, D.; Contreras, S.; Gimenez, J.; Esplugas, S. [Dept. de Ingenieria Quimica, Facultad de Quimica, Univ. de Barcelona, Barcelona (Spain)


    A new empirical kinetic equation [r = k{sub 1}c - k{sub 2} (c{sub 0} - c)] is proposed for the photocatalytic degradation of phenolic compounds. This equation considers the influence of the intermediates in the degradation of the pollutant. The correct formulation of the contaminant mass balance in the experimental device that operates in recycle mode was done. The proposed empirical kinetic equation fitted quite well with the experimental results obtained in the TiO{sub 2}-photocatalytic degradation of phenol. (orig.)

  11. Chemical genetics reveals an RGS/G-protein role in the action of a compound.

    Directory of Open Access Journals (Sweden)

    Kevin Fitzgerald


    Full Text Available We report here on a chemical genetic screen designed to address the mechanism of action of a small molecule. Small molecules that were active in models of urinary incontinence were tested on the nematode Caenorhabditis elegans, and the resulting phenotypes were used as readouts in a genetic screen to identify possible molecular targets. The mutations giving resistance to compound were found to affect members of the RGS protein/G-protein complex. Studies in mammalian systems confirmed that the small molecules inhibit muscarinic G-protein coupled receptor (GPCR signaling involving G-alphaq (G-protein alpha subunit. Our studies suggest that the small molecules act at the level of the RGS/G-alphaq signaling complex, and define new mutations in both RGS and G-alphaq, including a unique hypo-adapation allele of G-alphaq. These findings suggest that therapeutics targeted to downstream components of GPCR signaling may be effective for treatment of diseases involving inappropriate receptor activation.

  12. Toxicity of dipyridyl compounds and related compounds. (United States)

    Li, Shenggang; Crooks, Peter A; Wei, Xiaochen; de Leon, Jose


    Five dipyridyl isomers, 2,2'-, 2,3'-, 2,4'-, 3,3'-, and 4,4'-dipyridyl, are products resulting from the pyrolytic degradation of tobacco products and degradation of the herbicide paraquat, and therefore may be present in the environment. In this article, the toxicological properties of these dipyridyl isomers in humans and animals are reviewed. Epidemiological studies suggest that cancerous skin lesions in workers involved in the manufacturing of paraquat may be associated with exposure to dipyridyl compounds. Experimental animal studies suggest that dipyridyl isomers may have several toxicological effects. Three of the dipyridyl isomers (the 2,2', 2,4', and 4,4' isomers) appear to be inducers of some metabolic enzymes. The 2,2'-dipyridyl isomer, an iron chelator, appears to influence vasospasm in primate models of stroke. The cytotoxic effects of 2,2'-dipyridyl on several leukemia cell lines have been reported, and a potent teratogenic effect of 2,2'-dipyridyl has been observed in rats. Based on the results of paraquat studies in experimental animal models, it has been proposed that paraquat may have deleterious effects on dopaminergic neurons. These findings support the epidemiological evidence that paraquat exposure may be associated with the development of Parkinson's disease. Studies designed to determine an association between paraquat exposure and Parkinson's disease are complicated by the possibility that metabolic changes may influence the neurotoxicity of paraquat and/or its metabolites. Preliminary unpublished data in mice show that 300-mg/kg doses of 2,2'-dipyridyl are neurotoxic, and 300-mg/kg doses of 2,4'- and 4,4'-dipyridyls are lethal. These results are consistent with earlier studies in Sherman rats using high 2,2'- and 4,4'-dipyridyl doses. New studies are needed to further explore the toxicological properties of dipyridyls and their potential public health impact.

  13. Effect of intermediate compounds and products on wet oxidation and biodegradation rates of pharmaceutical compounds. (United States)

    Collado, Sergio; Laca, Adriana; Diaz, Mario


    Kinetics of pure compounds in batch agitated reactors are useful data to clarify the characteristics of a given reaction, but they frequently do not provide the required information to design industrial mixed continuous processes because in this case the final and intermediate products interact with the reaction of interest, due to backmixing effects. Simultaneously, the presence and transformations of other compounds, frequent in industrial wastewater treatments, adds more complexity to these types of interactions, whose effect can be different, favorable or unfavorable, for chemical or biological reactions. In this work, batch laboratory reactor data were obtained for the wet oxidation and biodegradation of four phenolic compounds present in a pharmaceutical wastewater and then compared with those collected from industrial continuous stirred tank reactors. For wet oxidation, batch laboratory degradation rates were significantly lower than those found in industrial continuous stirred operation. This behavior was explained by a different distribution of intermediate compounds in lab and industrial treatments, caused by the degree of backmixing and the synergistic effects between phenolic compounds (matrix effects). On the other hand, the specific utilization rates during aerobic biodegradation in the continuous industrial operation were lower than those measured in the laboratory, due to the simultaneous presence of the four pollutants in the industrial process (matrix effects) increasing the inhibitory effects of these compounds and its intermediates.

  14. In vivo modulation of the inflammatory response by nonsteroidal antiinflammatory drug-related compounds that trigger L-selectin shedding. (United States)

    Herrera-García, Ada; Domínguez-Luis, María; Arce-Franco, Mayte; López-Fernández, Judith; Feria, Manuel; Barreiro, Olga; Sánchez-Madrid, Francisco; Díaz-González, Federico


    Diphenylamine-based nonsteroidal antiinflammatory drugs (NSAIDs) are able to cause in vitro the shedding of L-selectin. The aim of this work was to determine the physio-logic relevance of L-selectin shedding in the antiinflammatory effect exerted by NSAIDs in vivo. Chemical compounds structurally related to NSAIDs - including diphenyl-amine, N-phenylanthranilic acid (N-Ph), diphenylacetic acid - as well as the traditional NSAID indomethacin were studied using the zymosan air-pouch mouse model. Animals intramuscularly pretreated with indomethacin or N-Ph, but not with diphenyl-amine or diphenylacetic acid, showed a significant dose-dependent reduction in the number of neutrophils compared with untreated animals (N-Ph, IC50 = 6.7 mg/kg). Except for indomethacin, none of these compounds caused any significant reduction in cyclooxygenase-1 activity in vivo. In flow chamber experiments, N-Ph reduced the capability of human neutrophils to pass across the endothelial barrier by interfering with leukocyte rolling step on HUVEC. N-Ph, but not diphenylacetic acid, induced activation-independent L-selectin shedding in mouse neutrophils. Interestingly, N-Ph exerted an antiinflammatory effect similar to that of the anti-L-selectin blocking antibody Mel-14, although no additive action was observed when both compounds were combined. These data suggest that the L-selectin shedding induced by NSAIDs may be involved in the antiinflammatory action exerted by these compounds in clinical settings.

  15. Compound forming extractants, solvating solvents and inert solvents IUPAC chemical data series

    CERN Document Server

    Marcus, Y; Kertes, A S


    Equilibrium Constants of Liquid-Liquid Distribution Reactions, Part III: Compound Forming Extractants, Solvating Solvents, and Inert Solvents focuses on the compilation of equilibrium constants of various compounds, such as acids, ions, salts, and aqueous solutions. The manuscript presents tables that show the distribution reactions of carboxylic and sulfonic acid extractants and their dimerization and other reactions in the organic phase and extraction reactions of metal ions from aqueous solutions. The book also states that the inorganic anions in these solutions are irrelevant, since they d

  16. Chemical compounds effective against the citrus Huanglongbing bacterium 'Candidatus Liberibacter asiaticus' in planta. (United States)

    Zhang, Muqing; Powell, Charles A; Zhou, Lijuan; He, Zhenli; Stover, Ed; Duan, Yongping


    Citrus Huanglongbing (HLB) is one of the most destructive diseases of citrus worldwide and is threatening the survival of the Floridian citrus industry. Currently, there is no established cure for this century-old and emerging disease. As a possible control strategy for citrus HLB, therapeutic compounds were screened using a propagation test system with 'Candidatus Liberibacter asiaticus'-infected periwinkle and citrus plants. The results demonstrated that the combination of penicillin and streptomycin (PS) was effective in eliminating or suppressing the 'Ca. L. asiaticus' bacterium and provided a therapeutically effective level of control for a much longer period of time than when administering either antibiotic separately. When treated with the PS, 'Ca. L. asiaticus'-infected periwinkle cuttings achieved 70% of regeneration rates versus citrus plants. This may provide a useful tool for the management of citrus HLB and other Liberibacter-associated diseases.

  17. Determination of Polar Compounds in Guava Leaves Infusions and Ultrasound Aqueous Extract by HPLC-ESI-MS



    Literature lacks publications about polar compounds content in infusion or guava leaves tea. Because of that, a comparison between different times of infusion and a conventional ultrasound aqueous extract was carried out. Several polar compounds have been identified by HPLC-ESI-MS and their antioxidant activity was evaluated by FRAP and ABTS assays. Four different classes of phenolic compounds (gallic and ellagic acid derivatives, flavonols, flavanones, and flavan-3-ols) and some benzophenone...

  18. Volatile compounds in samples of cork and also produced by selected fungi. (United States)

    Barreto, M C; Vilas Boas, L; Carneiro, L C; San Romão, M V


    The production of volatile compounds by microbial communities of cork samples taken during the cork manufacturing process was investigated. The majority of volatiles were found in samples collected at two stages: resting after the first boiling and nontreated cork disks. Volatile profiles produced by microbiota in both stages are similar. The releasable volatile compounds and 2,4,6-trichloroanisole (TCA) produced in cork-based culture medium by five isolated fungal species in pure and mixed cultures were also analyzed by gas chromatography coupled with mass spectrometry (GC-MS).The results showed that 1-octen-3-ol and esters of fatty acids (medium chain length C8-C20) were the main volatile compounds produced by either pure fungal species or their mixture. Apparently, Penicillium glabrum is the main contributor to the overall volatile composition observed in the mixed culture. The production of releasable TCA on cork cannot be attributed to any of the assayed fungal isolates.

  19. Synthesis and biological screening by novel hybrid fluorocarbon hydrocarbon compounds for use as artificial blood substitutes (United States)

    Moacanin, J.; Scherer, K.; Toronto, A.; Lawson, D.; Terranova, T.; Yavrouian, A.; Astle, L.; Harvey, S.; Kaaelble, D. H.


    A series of hybrid fluorochemicals of general structure R(1)R(2)R(3)CR(4) was prepared where the R(i)'s (i=1,2,3) is a saturated fluoroalkyl group of formula C sub N F sub 2n+1, and R(4) is an alkyl group C sub n H sub 2n+1 or a related moiety containing amino, ether, or ester functions but no CF bonds. Compounds of this class containing approximately eight to twenty carbons total have physical properties suitable for use as the oxygen carrying phase of fluorochemical emulsion artificial blood. The chemical synthesis, and physical and biological testing of pure single isomers of the proposed artificial blood candidate compounds are included. Significant results are given.

  20. Using lanthanide chelates and uranyl compounds for diagnostic by fluoroimmunoassays

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Elen G.; Tomiyama, Claudia S.; Kodaira, Claudia A.; Felinto, Maria C.F.C., E-mail: mfelinto@ipen.b [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Lourenco, Ana V. S.; Brito, Hermi F., E-mail: hefbrito@iq.usp.b [Universidade de Sao Paulo (USP), SP (Brazil). Inst. de Quimica. Lab. de Elementos do Bloco f; Brito, Maria E.F., E-mail: britomef@cpqam.fiocruz.b [Centro de Pesquisas Aggeu Magalhaes (CPqAM/Fiocruz), Recife, PE (Brazil)


    The importance of the luminescence of lanthanide ions and UO{sub 2}{sup 2+} is related to its peculiar characteristics, e.g. long lifetime and line-like emission bands in the visible, which make these ions unique among the species that are known to luminescence. Recent developments in the field of supramolecular chemistry have allowed the design of ligands capable of encapsulating lanthanide ions, thus forming kinetically inert complexes. By introduction of chromophoric groups in these ligands, an intense luminescence of the ion can be obtained via the 'antenna effect', defined as a light conversion process involving distinct absorbing (ligand) and emitting (metal ion) components. In such a process, the quantities that contribute to the luminescence intensity are the efficiency of the absorption, the efficiency of the ligand-metal energy transfer, and the efficiency of the metal luminescence. Encapsulation of lanthanide ions with suitable ligands may therefore give rise to 'molecular devices' capable to emit strong, long-lived luminescence. Besides the intrinsic interest in their excited state properties, compounds of lanthanide ions, in particular of the Eu{sup 3+} and Tb{sup 3+} ions, and now UO{sub 2}{sup 2+} are important for their potential use as luminescent labels for biological species in fluoroimmunoassays (FIAs). This is most interesting because fluorimetric labeling represents an alternative method to the use of radioactive labels, which has long been the most common way of quantifying immunoreactions. In this article we report information about luminescent materials, which gave a good signal to quantify biological molecules by TR-FIA, DELFIA , DSLFIA, RIA and FRET. (author)

  1. Inhibition by TRPA1 agonists of compound action potentials in the frog sciatic nerve

    Energy Technology Data Exchange (ETDEWEB)

    Matsushita, Akitomo; Ohtsubo, Sena; Fujita, Tsugumi; Kumamoto, Eiichi, E-mail:


    Highlights: •TRPA1 agonists inhibited compound action potentials in frog sciatic nerves. •This inhibition was not mediated by TRPA1 channels. •This efficacy was comparable to those of lidocaine and cocaine. •We found for the first time an ability of TRPA1 agonists to inhibit nerve conduction. -- Abstract: Although TRPV1 and TRPM8 agonists (vanilloid capsaicin and menthol, respectively) at high concentrations inhibit action potential conduction, it remains to be unknown whether TRPA1 agonists have a similar action. The present study examined the actions of TRPA1 agonists, cinnamaldehyde (CA) and allyl isothiocyanate (AITC), which differ in chemical structure from each other, on compound action potentials (CAPs) recorded from the frog sciatic nerve by using the air-gap method. CA and AITC concentration-dependently reduced the peak amplitude of the CAP with the IC{sub 50} values of 1.2 and 1.5 mM, respectively; these activities were resistant to a non-selective TRP antagonist ruthenium red or a selective TRPA1 antagonist HC-030031. The CA and AITC actions were distinct in property; the latter but not former action was delayed in onset and partially reversible, and CA but not AITC increased thresholds to elicit CAPs. A CAP inhibition was seen by hydroxy-α-sanshool (by 60% at 0.05 mM), which activates both TRPA1 and TRPV1 channels, a non-vanilloid TRPV1 agonist piperine (by 20% at 0.07 mM) and tetrahydrolavandulol (where the six-membered ring of menthol is opened; IC{sub 50} = 0.38 mM). It is suggested that TRPA1 agonists as well as TRPV1 and TRPM8 agonists have an ability to inhibit nerve conduction without TRP activation, although their agonists are quite different in chemical structure from each other.

  2. Process for forming a metal compound coating on a substrate (United States)

    Sharp, D.J.; Vernon, M.E.; Wright, S.A.


    A method of coating a substrate with a thin layer of a metal compound by forming a dispersion of an electrophoretically active organic colloid and a precursor of the metal compound in an electrolytic cell in which the substrate is an electrode. Upon application of an electric potential, the electrode is coated with a mixture of the organic colloid and the precursor to the metal compound, and the coated substrate is then heated in the presence of an atmosphere or vacuum to decompose the organic colloid and form a coating of either a combination of metal compound and carbon, or optionally forming a porous metal compound coating by heating to a temperature high enough to chemically react the carbon.

  3. jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints

    Directory of Open Access Journals (Sweden)

    Hinselmann Georg


    .87 with a reimplementation of the extended connectivity fingerprint. This result is comparable to the performance achieved by a non-linear support vector machine using state-of-the-art descriptors. On the Sutherland QSAR data set, the best fingerprint encodings showed a comparable or better performance on 5 of the 8 benchmarks when compared against the results of the best descriptors published in the paper of Sutherland et al. Conclusions jCompoundMapper is a library for chemical graph fingerprints with several tweaking possibilities and exporting options for open source data mining toolkits. The quality of the data mining results, the conversion speed, the LPGL software license, the command-line interface, and the exporters should be useful for many applications in cheminformatics like benchmarks against literature methods, comparison of data mining algorithms, similarity searching, and similarity-based data mining.

  4. Influence of extraction techniques on physical-chemical characteristics and volatile compounds of extra virgin olive oil. (United States)

    Volpe, Maria Grazia; De Cunzo, Fausta; Siano, Francesco; Paolucci, Marina; Barbarisi, Costantina; Cammarota, Giancarlo


    The purpose of this study was to investigate three types of extraction methods of extra virgin olive oil (EVOO) from the same cultivar (Ortice olive cultivar): traditional or pressing (T) system, decanter centrifugation (DC) system and a patented horizontal axis decanter centrifugation (HADC) system. Oil samples were subjected to chemical analyses: free acidity, peroxide value, ultraviolet light absorption K232 and K270, total polyphenols, antioxidant capacity, volatile compounds and olfactory characteristics by electronic nose. The two centrifugation systems showed better free acidity and peroxides value but total polyphenol content was particularly high in extra virgin olive oil produced by patented HADC system. Same volatile substances that positively characterize the oil aroma were found in higher amount in the two centrifugation systems, although some differences have been detected between DC and HADC system, other were found in higher amount in extra virgin olive oil produced by T system. The electronic nose analysis confirmed these results, principal component analysis (PCA) and correlation matrix showed the major differences between EVOO produced by T and HADC system. Taken together the results showed that DC and HADC systems produce EVOO with better characteristics than T system and patented HADC is the best extraction system.

  5. Promiscuity progression of bioactive compounds over time. (United States)

    Hu, Ye; Jasial, Swarit; Bajorath, Jürgen


    In the context of polypharmacology, compound promiscuity is rationalized as the ability of small molecules to specifically interact with multiple targets. To study promiscuity progression of bioactive compounds in detail, nearly 1 million compounds and more than 5.2 million activity records were analyzed. Compound sets were assembled by applying different data confidence criteria and selecting compounds with activity histories over many years. On the basis of release dates, compounds and activity records were organized on a time course, which ultimately enabled monitoring data growth and promiscuity progression over nearly 40 years, beginning in 1976. Surprisingly low degrees of promiscuity were consistently detected for all compound sets and there were only small increases in promiscuity over time. In fact, most compounds had a constant degree of promiscuity, including compounds with an activity history of 10 or 20 years. Moreover, during periods of massive data growth, beginning in 2007, promiscuity degrees also remained constant or displayed only minor increases, depending on the activity data confidence levels. Considering high-confidence data, bioactive compounds currently interact with 1.5 targets on average, regardless of their origins, and display essentially constant degrees of promiscuity over time. Taken together, our findings provide expectation values for promiscuity progression and magnitudes among bioactive compounds as activity data further grow.

  6. Veterinary Compounding: Regulation, Challenges, and Resources. (United States)

    Davidson, Gigi


    The spectrum of therapeutic need in veterinary medicine is large, and the availability of approved drug products for all veterinary species and indications is relatively small. For this reason, extemporaneous preparation, or compounding, of drugs is commonly employed to provide veterinary medical therapies. The scope of veterinary compounding is broad and focused primarily on meeting the therapeutic needs of companion animals and not food-producing animals in order to avoid human exposure to drug residues. As beneficial as compounded medical therapies may be to animal patients, these therapies are not without risks, and serious adverse events may occur from poor quality compounds or excipients that are uniquely toxic when administered to a given species. Other challenges in extemporaneous compounding for animals include significant regulatory variation across the global veterinary community, a relative lack of validated compounding formulas for use in animals, and poor adherence by compounders to established compounding standards. The information presented in this article is intended to provide an overview of the current landscape of compounding for animals; a discussion on associated benefits, risks, and challenges; and resources to aid compounders in preparing animal compounds of the highest possible quality.

  7. QSAR and SAR studies on the reduction of some aromatic nitro compounds by xanthine oxidase. (United States)

    Thakur, Mamta; Thakur, Abhilash; Balasubramanian, Krishnan


    This work describes QSAR and SAR studies on the reduction of 27 aromatic nitro compounds by xanthine oxidase using both distance-based topological indices and quantum molecular descriptors along with indicator parameters. The application of a multiple linear regression analysis indicated that a combination of distance-based topological indices with the ad hoc molecular descriptors and the indicator parameters yielded a statistically significant model for the activity, log K (the reduction of aromatic nitro compounds by xanthine oxidase). The final selection of a potential aromatic nitro compound for the reduction by xanthine oxidase is made by quantum molecular modeling. We have found that, among the various parameters, the quantum Mulliken charge parameters on the fourth atom or para position relative to the nitro group correlated best with the activity.


    Directory of Open Access Journals (Sweden)

    А. R. Мilianych


    Full Text Available Purpose. Most of the freight traffic in Ukraine is made by railway transport. Government statistics of annual railway freight traffic (January-November records the following data: 2011 - 468 million tons (108.2% to 2010; 2012 – 421.5 million tons (98.5% to 2011; 2013 – 441.8 million tons (96.6% by 2012. Despite the annual decrease of freight traffic volumes, a significant contribution during the freight traffic belongs to transportation in tanks. That is why the term of their service life extension is very topical today at the operation of tanks. Modern ideas about the accumulation of fatigue damages in the details of railway vehicles are based on models that assess the service life of metallic systems, depending on the load conditions. These models with sufficient accuracy let carry out an assessment of softening of metallic systems in high-cycle fatigue conditions and at the presence of elastic deformation. At the same time, peculiarities of counterbodies′ behavior these models do not take into account. The purpose of this paper is to construct a mathematical model to evaluate the durability of the operating tools, which are used in the purification of solidified organic cargo of tank cars. Methodology. With the use of modern approaches of deformed solid body mechanics the parameters impact of organic substances structure on the service life of heavy structural elements was analyzed. We present the interaction of damages ratio in this article. It relates mainly to those elements of the tool structure, which due to the influence of broadband Gaussian random loadings oscillate with their resonant or near-resonant frequencies. Findings. The influence of the fatigue loads features on the structure durability was studied. Thus, the obtained results suggest the increase of damages that are entered with low-amplitude cycles of strain, because of the nonlinear effect of the interaction between instrument operational elements with organic

  9. Synthetic Aperture Compound Imaging

    DEFF Research Database (Denmark)

    Hansen, Jens Munk

    Medical ultrasound imaging is used for many purposes, e.g. for localizing and classifying cysts, lesions, and other processes. Almost any mass is first observed using B-mode imaging and later classified using e.g. color flow, strain, or attenuation imaging. It is therefore important that the B....... The method is investigated using simulations and through measurements using both phased array and convex array transducers. The images all show an improved contrast compared to images without compounding, and by construction, imaging using an improved frame rate is possible. Using a phased array transducer...... and the limiting factor is the amount of memory IO resources available. An equally high demand for memory throughput is found in the computer gaming industry, where a large part of the processing takes place on the graphics processing unit (GPU). Using the GPU, a framework for synthetic aperture imaging...

  10. Study of organic compounds-water interactions by partition in aqueous two-phase systems. (United States)

    Madeira, Pedro P; Bessa, Ana; Teixeira, Miguel A; Álvares-Ribeiro, Luís; Aires-Barros, M Raquel; Rodrigues, Alírio E; Zaslavsky, Boris Y


    Partition coefficients of fourteen organic compounds were determined in 10 or 20 different polymer/polymer aqueous two-phase systems (ATPS) all at physiological pH (0.15M NaCl in 0.01M phosphate buffer, pH 7.4). Solute-specific coefficients characterizing different types of solute-water interactions for the compounds examined were determined by the multiple linear regression analysis. It is shown that (i) the partition behavior for the polar organic compounds is affected not only by dipole-dipole and hydrogen-bond interactions with aqueous environment but, notably, in most cases also by dipole-ion interactions; (ii) it is possible to predict partition behavior for compounds with pre-determined solute-specific coefficients in ATPS with characterized solvent features; and (iii) linear combinations of the solute-specific coefficients for the organic compounds might be useful in the development of quantitative structure-activity relationship (QSAR) analysis to describe their odor detection threshold.

  11. Implications of cancer stem cell theory for cancer chemoprevention by natural dietary compounds. (United States)

    Li, Yanyan; Wicha, Max S; Schwartz, Steven J; Sun, Duxin


    The emergence of cancer stem cell theory has profound implications for cancer chemoprevention and therapy. Cancer stem cells give rise to the tumor bulk through continuous self-renewal and differentiation. Understanding the mechanisms that regulate self-renewal is of greatest importance for discovery of anticancer drugs targeting cancer stem cells. Naturally occurring dietary compounds have received increasing attention in cancer chemoprevention. The anticancer effects of many dietary components have been reported for both in vitro and in vivo studies. Recently, a number of studies have found that several dietary compounds can directly or indirectly affect cancer stem cell self-renewal pathways. Herein we review the current knowledge of most common natural dietary compounds for their impact on self-renewal pathways and potential effect against cancer stem cells. Three pathways (Wnt/β-catenin, Hedgehog and Notch) are summarized for their functions in self-renewal of cancer stem cells. The dietary compounds, including curcumin, sulforaphane, soy isoflavone, epigallocatechin-3-gallate, resveratrol, lycopene, piperine and vitamin D(3), are discussed for their direct or indirect effect on these self-renewal pathways. Curcumin and piperine have been demonstrated to target breast cancer stem cells. Sulforaphane has been reported to inhibit pancreatic tumor-initiating cells and breast cancer stem cells. These studies provide a basis for preclinical and clinical evaluation of dietary compounds for chemoprevention of cancer stem cells. This may enable us to discover more preventive strategies for cancer management by reducing cancer resistance and recurrence and improving patient survival.

  12. Screening for bioactive compounds from algae. (United States)

    Plaza, M; Santoyo, S; Jaime, L; García-Blairsy Reina, G; Herrero, M; Señoráns, F J; Ibáñez, E


    In the present work, a comprehensive methodology to carry out the screening for novel natural functional compounds is presented. To do that, a new strategy has been developed including the use of unexplored natural sources (i.e., algae and microalgae) together with environmentally clean extraction techniques and advanced analytical tools. The developed procedure allows also estimating the functional activities of the different extracts obtained and even more important, to correlate these activities with their particular chemical composition. By applying this methodology it has been possible to carry out the screening for bioactive compounds in the algae Himanthalia elongata and the microalgae Synechocystis sp. Both algae produced active extracts in terms of both antioxidant and antimicrobial activity. The obtained pressurized liquid extracts were chemically characterized by GC-MS and HPLC-DAD. Different fatty acids and volatile compounds with antimicrobial activity were identified, such as phytol, fucosterol, neophytadiene or palmitic, palmitoleic and oleic acids. Based on the results obtained, ethanol was selected as the most appropriate solvent to extract this kind of compounds from the natural sources studied.

  13. Ab-initio investigation of the influence of chemical compounds on graphene layer properties in fabricated IR detector (United States)

    Ruta, L.; Wozny, J.; Szczecinska, N.; Lisik, Z.


    In this work, the influence of H2O, NaOH and propanol on properties of graphene layer placed on SiO2 has been investigated. These chemical particles are present during technological steps required for a device fabrication and may lead to significant changes of graphene properties. The investigation has been done by means of ab-initio simulation based on the DFT method. A MedeA-VASP package was used to investigate behavior of graphene layer in the vicinity of chemical compounds. Presented studies show that properties of graphene are significantly modified when particles of H2O and NaOH are captured in-between graphene layer and SiO2. Special attention should be paid to NaOH which, according to simulations, decays and modifies the properties of graphene layer.

  14. Self-assembled host monolayer based chemical microsensors for volatile organic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Jing-Xuan; Moore, L.W.; Springer, K.N. [Los Alamos National Lab., NM (United States)] [and others


    The interaction of organic vapors with self-assembled host monolayers on the surface of 200 MHz surface acoustic wave (SAW) resonators is studied as a method of tracking toxins in the gas phase. Molecular self-assembly techniques were employed to achieve covalent surface-attachment of two families of {open_quotes}bucket{close_quotes} molecules - cyclodextrins and calix[n]arenes - to native oxides on Si<100> and single-crystal ST-cut quartz. The formation of the covalently-bound functionalized bucket monolayers on oxide surfaces was characterized by polarized, variable-angle, internal attenuated total reflection infrared spectroscopy and surface acoustic mass transduction. SAW based sensors were capable of detecting volatile organic compounds (VOCs) down to ppb levels. Pattern recognition with an array of complementary microsensors appears to be a viable approach for identifying and quantifying a particular VOC.

  15. A Practical Strategy to Discover New Antitumor Compounds by Activating Silent Metabolite Production in Fungi by Diethyl Sulphate Mutagenesis

    Directory of Open Access Journals (Sweden)

    Shi-Ming Fang


    Full Text Available Many fungal biosynthetic pathways are silent in standard culture conditions, and activation of the silent pathways may enable access to new metabolites with antitumor activities. The aim of the present study was to develop a practical strategy for microbial chem