WorldWideScience

Sample records for chemical compounds by primary element or compound

  1. Enhanced densification of combustion synthesized Ni-Al or Ti-Al intermetallic compounds by third element addition

    Energy Technology Data Exchange (ETDEWEB)

    Uenishi, K.; Kimata, T.; Miyazaki, Y.; Kobayashi, K.F. [Dept. of Manufacture Science, Osaka Univ., Osaka (Japan)

    2003-07-01

    Ti-Al and Ni-Al intermetallic compounds were formed by the combustion synthesis of elemental powder mixture and the effect of third element addition on the synthesized compounds was investigated. By the addition of the third element Ag to Ti-Al or Si to Ni-Al, the ignition temperature for combustion synthesis decreased due to the appearance of eutectic melts between Al and added element. Besides, even by hot pressing at 973 K for 300 s with a sintering pressure of 0.6 MPa, each element completely reacted to form homogeneous intermetallic compounds and voids were hardly remained in the synthesized compacts. This is probably due to the infiltration into the void by eutectic liquid phase with a high fluidity. By the combustion synthesis of precursor compacts preplaced on metallic substrate, joining of intermetallic compounds with metallic substrate was achieved simultaneously with the formation of intermetallic compounds. (orig.)

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

    CERN Document Server

    Labushev, Mikhail M

    2013-01-01

    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.

  3. 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

    2012-01-01

    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.

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

    OpenAIRE

    Labushev, Mikhail M.

    2013-01-01

    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. B...

  5. The chemical thermodynamics of actinide elements and compounds

    International Nuclear Information System (INIS)

    This compilation forms the twelfth part of a comprehensive assessment and selection of actinide thermodynamic data. The other parts of the compilation deal mostly with actinide elements and compounds. This part, which is the last one to be published in this Series, concerns inorganic actinide complexes in aqueous solution. The properties considered include the stability constant as a function of ionic strength and temperature and, whenever possible, enthalpy and entropy values. The present assessment is based on a literature survey that was terminated in early 1989. In tabulating literature data, only experimental results were used; estimates as well as recalculated data were ignored. Unlike in previous assessments of this kind in this assessment the selection of a best value is discussed and justified, and reasons are given for the rejection of data. In addition, our estimates of the thermodynamic properties, based on interrelationships between analogous systems, are given when this can be done reliably. Another essential aim of this assessment is to indicate those areas in which additional research is required. Refs

  6. Behavior of radon, chemical compounds and stable elements in underground water

    International Nuclear Information System (INIS)

    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 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)

  7. Particle formation of gas-phase silicon compounds and aromatic compounds by light or electron irradiation

    International Nuclear Information System (INIS)

    A number of silicon compounds and aromatic compounds form particles under UV light or electron beam irradiation in the gas phase. Carbonyl compounds, halogen compounds and some aromatic compounds act as initiators for photo-induced particle formation of silicon compounds. (author)

  8. Physico-chemical basis of radiosensitization by iodine compounds

    International Nuclear Information System (INIS)

    This paper reviews the physico-chemical basis of radiosensitization by iodine compounds and discusses the likely mechanisms involved. Experiments on the radio-sensitization of bacteria by iodoacetate, iodoacetamide and potassium iodide are performed. A brief historical outline of the development of current ideas is given. (UK)

  9. Chemical compounds in teak

    Directory of Open Access Journals (Sweden)

    Fernanda Viana da Silva Leonardo

    2015-09-01

    Full Text Available Quinone compounds are largely generated at extractive fraction of the woods in a complex and variable biological system. The literature has indications for many segments from food industry to pharmaceutical industry. Within the field of industrial use of wood, they are less desirable since they are treated only as incidental substances in production strings of pulp, paper, charcoal, and sawmill. In spite of its small amount, compared to other chemical compounds called essential, these substances have received special attention from researchers revealing a diverse range of offerings to market products textiles, pharmaceuticals, colorants, and other polymers, for which are being tested and employed. Quinones are found in fungi, lichens, and mostly in higher plants. Tectona grandis, usually called teak, is able to biosynthesize anthraquinones, which is a quinone compound, byproduct of secondary metabolism. This species provides wood that is much prized in the furniture sector and can also be exploited for metabolites to supply the market in quinone compounds and commercial development of new technologies, adding value to the plantations of this species within our country.

  10. Heuristics for chemical compound matching.

    Science.gov (United States)

    Hattori, Masahiro; Okuno, Yasushi; Goto, Susumu; Kanehisa, Minoru

    2003-01-01

    We have developed an efficient algorithm for comparing two chemical compounds, where the chemical structure is treated as a 2D graph consisting of atoms as vertices and covalent bonds as edges. Based on the concept of functional groups in chemistry, 68 atom types (vertex types) are defined for carbon, nitrogen, oxygen, and other atomic species with different environments, which has enabled detection of biochemically meaningful features. Maximal common subgraphs of two graphs can be found by searching for maximal cliques in the association graph, and we have introduced heuristics to accelerate the clique finding. Our heuristic procedure is controlled by some adjustable parameters. Here we applied our procedure to the latest KEGG/LIGAND database with different sets of parameters, and demonstrated the correlation of parameters in our algorithm with the distribution of similarity scores and/or the execution time. Finally, we showed the effectiveness of our heuristics for compound pairs along metabolic pathways. PMID:15706529

  11. Automated compound classification using a chemical ontology

    Directory of Open Access Journals (Sweden)

    Bobach Claudia

    2012-12-01

    Full Text Available Abstract Background Classification of chemical compounds into compound classes by using structure derived descriptors is a well-established method to aid the evaluation and abstraction of compound properties in chemical compound databases. MeSH and recently ChEBI are examples of chemical ontologies that provide a hierarchical classification of compounds into general compound classes of biological interest based on their structural as well as property or use features. In these ontologies, compounds have been assigned manually to their respective classes. However, with the ever increasing possibilities to extract new compounds from text documents using name-to-structure tools and considering the large number of compounds deposited in databases, automated and comprehensive chemical classification methods are needed to avoid the error prone and time consuming manual classification of compounds. Results In the present work we implement principles and methods to construct a chemical ontology of classes that shall support the automated, high-quality compound classification in chemical databases or text documents. While SMARTS expressions have already been used to define chemical structure class concepts, in the present work we have extended the expressive power of such class definitions by expanding their structure-based reasoning logic. Thus, to achieve the required precision and granularity of chemical class definitions, sets of SMARTS class definitions are connected by OR and NOT logical operators. In addition, AND logic has been implemented to allow the concomitant use of flexible atom lists and stereochemistry definitions. The resulting chemical ontology is a multi-hierarchical taxonomy of concept nodes connected by directed, transitive relationships. Conclusions A proposal for a rule based definition of chemical classes has been made that allows to define chemical compound classes more precisely than before. The proposed structure-based reasoning

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

    Directory of Open Access Journals (Sweden)

    Adriana Păucean

    2014-11-01

    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.

  13. Analysis Of Names Of Organic Chemical Compounds By Using Parser Combinators And The Generative Lexicon Theory

    OpenAIRE

    Márcio de Souza Dias; Rita Maria Silva Julia; Eduardo Costa Pereira

    2011-01-01

    This work proposes OCLAS (Organic Chemistry Language Ambiguity Solver), an automatic system to analyze syntactically and semantically Organic Chemistry compound names and to generate the pictures of their chemical structures. If both parses detect that the input name corresponds to a theoretically possible organic chemical compound, the system generates its molecular structure picture, whether or not the name respects the current official nomenclature. This capacity of treating ev...

  14. Chemical form analysis method of particulate nickel compounds

    International Nuclear Information System (INIS)

    Chemical form of nickel is metallic nickel, nickel oxide and nickel ferrite in the PWR primary chemistry condition. The distribution of chemical form depends on Ni/Fe ratio and chemistry condition, especially dissolved hydrogen concentration. Nickel is parent element of Co-58 and the chemical form is important for Co-58 generation. A method of chemical form analysis of nickel has been developed. This method uses the difference in dissolution characteristics of nickel compounds. Metallic nickel and others are separated by nitric acid, and others are divided to nickel oxide and nickel ferrite by oxalic acid. Some cruds in the primary coolant of a PWR were analyzed by using this method. The method is not complex and available at chemical laboratory in a nuclear power plant. (author)

  15. 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)

    2002-01-01

    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.

  16. Chemical effect on diffusion in intermetallic compounds

    Science.gov (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

  17. 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

    2014-05-01

    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.

  18. Device for collecting chemical compounds and related methods

    Science.gov (United States)

    Scott, Jill R.; Groenewold, Gary S.; Rae, Catherine

    2013-01-01

    A device for sampling chemical compounds from fixed surfaces and related methods are disclosed. The device may include a vacuum source, a chamber and a sorbent material. The device may utilize vacuum extraction to volatilize the chemical compounds from the fixed surfaces so that they may be sorbed by the sorbent material. The sorbent material may then be analyzed using conventional thermal desorption/gas chromatography/mass spectrometry (TD/GC/MS) instrumentation to determine presence of the chemical compounds. The methods may include detecting release and presence of one or more chemical compounds and determining the efficacy of decontamination. The device may be useful in collection and analysis of a variety of chemical compounds, such as residual chemical warfare agents, chemical attribution signatures and toxic industrial chemicals.

  19. Reduction of inorganic compounds with molecular hydrogen by Micrococcus lactilyticus. I. Stoichiometry with compounds of arsenic, selenium, tellurium, transition and other elements.

    Science.gov (United States)

    WOOLFOLK, C A; WHITELEY, H R

    1962-10-01

    Woolfolk, C. A. (University of Washington, Seattle) and H. R. Whiteley. Reduction of inorganic compounds with molecular hydrogen by Micrococcus lactilyticus. I. Stoichiometry with compounds of arsenic, selenium, tellurium, transition and other elements. J. Bacteriol. 84:647-658. 1962.-Extracts of Micrococcus lactilyticus (Veillonella alcalescens) oxidize molecular hydrogen at the expense of certain compounds of arsenic, bismuth, selenium, tellurium, lead, thallium, vanadium, manganese, iron, copper, molybdenum, tungsten, osmium, ruthenium, gold, silver, and uranium, as well as molecular oxygen. Chemical and manometric data indicate that the following reductions are essentially quantitative: arsenate to arsenite, pentavalent and trivalent bismuth to the free element, selenite via elemental selenium to selenide, tellurate and tellurite to tellurium, lead dioxide and manganese dioxide to the divalent state, ferric to ferrous iron, osmium tetroxide to osmate ion, osmium dioxide and trivalent osmium to the metal, uranyl uranium to the tetravalent state, vanadate to the level of vanadyl, and polymolybdate ions to molybdenum blues with an average valence for molybdenum of +5. The results of a study of certain other hydrogenase-containing bacteria with respect to their ability to carry out some of the same reactions are also presented. PMID:14001842

  20. Antitumor activity of chemical modified natural compounds

    Directory of Open Access Journals (Sweden)

    Marilda Meirelles de Oliveira

    1991-01-01

    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.

  1. Chemically engineered extracts: source of bioactive compounds.

    Science.gov (United States)

    Ramallo, I Ayelen; Salazar, Mario O; Mendez, Luciana; Furlan, Ricardo L E

    2011-04-19

    Biological research and drug discovery critically depend on access to libraries of small molecules that have an affinity for biomacromolecules. By virtue of their sustained success as sources of lead compounds, natural products are recognized as "privileged" starting points in structural space for library development. Compared with synthetic compounds, natural products have distinguishing structural properties; indeed, researchers have begun to quantify and catalog the differences between the two classes of molecules. Measurable differences in the number of chiral centers, the degree of saturation, the presence of aromatic rings, and the number of the various heteroatoms are among the chief distinctions between natural and synthetic compounds. Natural products also include a significant proportion of recurring molecular scaffolds that are not present in currently marketed drugs: the bioactivity of these natural substructures has been refined over the long process of evolution. In this Account, we present our research aimed at preparing libraries of semisynthetic compounds, or chemically engineered extracts (CEEs), through chemical diversification of natural products mixtures. The approach relies on the power of numbers, that is, in the chemical alteration of a sizable fraction of the starting complex mixture. Major changes in composition can be achieved through the chemical transformation of reactive molecular fragments that are found in most natural products. If such fragments are common enough, their transformation represents an entry point for chemically altering a high proportion of the components of crude natural extracts. We have searched for common reactive fragments in the Dictionary of Natural Products (CRC Press) and identified several functional groups that are expected to be present in a large fraction of the components of an average natural crude extract. To date, we have used reactions that incorporate (i) nitrogen atoms through carbonyl groups, (ii

  2. Inorganic elements and organic compounds degradation studies by gamma irradiation in used lubricating oils

    International Nuclear Information System (INIS)

    The automotive lubricating oils have partial degradation of organic compounds and addition of undesirable inorganic elements, during its use. These substances classify the used lubricating oils as dangerous and highly toxic. According to global consensus, concerning the environmental conservation, the best is to perform a reuse treatment of these lubricating oils. For this purpose, the uses of an alternative and effective technology have been sought. In this work, the efficacy and technical feasibility of the advanced oxidation process (AOP), by gamma radiation, for used automotive lubricating oil treatment has been studied. Different quantities of hydrogen peroxide and water Milli-Q were added to oil samples. They were submitted to the Cobalt-60 irradiator, type Gammacell, with 100, 200 and 500 kGy absorbed doses. The inorganic analysis by X-ray fluorescence (WDXRF) showed inorganic elements removal, mainly to sulphur, calcium, iron and nickel elements at acceptable levels by environmental protection law for oils reusing. The gas chromatography (GC/MS) analysis showed that the advanced oxidation process promotes the organic compounds degradation. The main identified compounds were tridecane, 2-methyl-naphthalene, and trietilamina-tetramethyl urea, which have important industrial applications. The multivariate analysis, Cluster Analysis, showed that advanced oxidation process application is a viable and promising treatment for used lubricating oil reusing. (author)

  3. ANALYSIS OF CHEMICAL COMPOUNDS OF AGARWOOD OIL FROM DIFFERENT SPECIES BY GAS CHROMATOGRAPHY MASS SPECTROMETRY (GCMS)

    OpenAIRE

    Yumi Zuhanis Has-Yun Hashim; Nur Izzah Ismail; Phirdaous Abbas

    2014-01-01

    ABSTRACT: Agarwood oil is a highly prized type of oil due to its unique aroma. The oil is extracted from the fragrant resin found in the agarwood tree (trunk).  The unique aroma and quality of agarwood resin and oil are contributed by the presence of certain chemical compounds. In this work, analysis and comparison of the chemical compounds of agarwood oil from A. malaccensis, A. sub-integra and a mixture of both were conducted.  The essential oils were diluted in hexane (5%) prior to gas chr...

  4. Enhanced Elemental Mercury Removal from Coal-fired Flue Gas by Sulfur-chlorine Compounds

    OpenAIRE

    Miller, Nai-Qiang Yan-Zan Qu Yao Chi Shao-Hua Qiao Ray Dod Shih-Ger Chang Charles

    2008-01-01

    Oxidation of Hg0 with any oxidant or converting it to a particle-bound form can facilitate its removal. Two sulfur-chlorine compounds, sulfur dichloride (SCl2) and sulfur monochloride (S2Cl2), were investigated as oxidants for Hg0 by gas phase reaction and by surface-involved reactions in the presence of flyash or activated carbon. The gas phase reaction rate constants between Hg0 and the sulfur/chlorine compounds were determined, and the effects of temperature and the main components in flue...

  5. 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)

    2001-07-01

    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)

  6. Synthesis and evaluation of germanic organometallic compounds as precursors for chemical vapor deposition (CVD) and for obtaining nanoparticles of elemental germanium

    International Nuclear Information System (INIS)

    The interest in the development of materials that have applications in areas such as electronics or biomarkers has affected the synthesis of new compounds based on germanium. This element has two states of common oxidation, +4 and +2, of them, the +2 oxidation state is the least studied and more reactive. Additionally, compounds of germanium (II) have similarities to carbenes in terms Lewis'acid base chemistry. The preparation of compounds of germanium (II) with ligands β-diketiminates has made possible the stabilization of new chemical functionalities and, simultaneously, it has provided interesting thermal properties to develop new methods of preparation of materials with novel properties. The preparation of amides germanium (II) L'Ge (NHPh) [1, L'= {HC (CMeN-2,4,6-Me3C6H2)2}-], L'Ge (4-NHPy) [2], L'Ge (2-NHPy) [3] and LGe(2-NHPy) [4, L = {HC (CMeN-2,6-iPr2C6H3)2]-] are presented, the chemical and structural composition was determined by using techniques such as nuclear magnetic resonance (1H, 13C), elemental analysis, melting point, infrared spectroscopy, X-ray diffraction of single crystal and thermogravimetric analysis (TGA). The TGA has demonstrated that 1-4 experience a thermal decomposition, therefore, these compounds could be considered as potential starting materials for the obtaining of germanium nitride (GeNx). Certainly, the availability of coordinating nitrogen atoms in the chemical composition in 2-4 have been interesting given that it could act as ligands in reactions with transition metal complexes. Thus, relevant information to molecular level could be obtained for some reactions and interactions that have used similar link sites in surface chemistry, for example, the chemical functionalization of silicon and germanium substrate. Additionally, the synthesis and structural characterization of germanium chloride compound (II) LGeCl [5, L' = HC{(CMe) (N-2,6-Me2C6H3)}2-] is reported, which subsequently could be used to

  7. Compatibility and reactivity between chemical compounds and water

    International Nuclear Information System (INIS)

    Chemical product reactivity with water is often underestimated as water is incorrectly considered as an inert compound. The Fuels Experimental Station (SSC) compiled a complete research, funded by CNR National Group for Protection from Chemical Industry and Ecological Risks, about the reactivity and compatibility of several compounds with water. This article is an excerpt of the final report. Consulting databases, scientific literature, chemical industrial catalogues and material safety data sheets, more than 300 potential reactive substances have been identified. A thermodynamical evaluation has been carried out using suitable software for about half of the detected compounds (the ones for which heat of formation has been found or calculated).

  8. ANALYSIS OF CHEMICAL COMPOUNDS OF AGARWOOD OIL FROM DIFFERENT SPECIES BY GAS CHROMATOGRAPHY MASS SPECTROMETRY (GCMS

    Directory of Open Access Journals (Sweden)

    Yumi Zuhanis Has-Yun Hashim

    2014-05-01

    Full Text Available ABSTRACT: Agarwood oil is a highly prized type of oil due to its unique aroma. The oil is extracted from the fragrant resin found in the agarwood tree (trunk.  The unique aroma and quality of agarwood resin and oil are contributed by the presence of certain chemical compounds. In this work, analysis and comparison of the chemical compounds of agarwood oil from A. malaccensis, A. sub-integra and a mixture of both were conducted.  The essential oils were diluted in hexane (5% prior to gas chromatography mass spectrometry (GCMS analysis performed using Agilent GCMS 7890A coupled with MSD quadrupole detector 5975 C.  Separation of analytes by gas chromatography was carried out using a Hewlett Packard HP-5MS silica capillary column (30 m X 0.25 mm X 0.25 mm. A total of 107 compounds were identified from the three samples of agarwood oils. Fifty-five (55 components were identified in A. malaccensis sample which contributes to the largest portion of the total compounds. About 20% of the compounds identified were aromatic and sesquiterpenes which have been revealed to be the main active compounds of agarwood oils which also give the aroma and pleasant odour of agarwood. Different compositions or profile of chemical components were found in agarwood oils from the two different species. Two compounds were commonly identified in all three samples namely 3-phenyl-2-butanone and alpha-cubebene.  Further studies are needed to refine the results which later can be used to assist detection and authentication of agarwood as well as its scientific-based grading. ABSTRAK: Minyak gaharu merupakan sejenis minyak beraroma unik yang mendapat permintaan tinggi dan mahal. Minyak ini diekstrak daripada resin beraroma yang terbentuk di dalam batang pokok gaharu. Keunikan aroma dan kualiti resin dan minyak gaharu ini bergantung kepada kehadiran bahan kimia tertentu. Penyelidikan ini menjurus kepada analisis dan perbandingan bahan-bahan kimia yang terdapat dalam minyak

  9. Novel Marine Compounds: Anticancer or Genotoxic?

    Directory of Open Access Journals (Sweden)

    Arif Jamal M.

    2004-01-01

    Full Text Available In the past several decades, marine organisms have generously gifted to the pharmaceutical industries numerous naturally bioactive compounds with antiviral, antibacterial, antimalarial, anti-inflammatory, antioxidant, and anticancer potentials. But till date only few anticancer drugs (cytarabine, vidarabine have been commercially developed from marine compounds while several others are currently in different clinical trials. Majority of these compounds were tested in the tumor xenograft models, however, lack of anticancer potential data in the chemical- and/or oncogene-induced pre-initiation animal carcinogenesis models might have cost some of the marine anticancer compounds an early exit from the clinical trials. This review critically discusses importance of preclinical evaluation, failure of human clinical trials with certain potential anticancer agents, the screening tests used, and choice of biomarkers.

  10. Analysis of biological and chemical compounds by remote spectroscopy using IR TeX glass fibers

    Science.gov (United States)

    Le Foulgoc, Karine; Le Neindre, Lydia; Guimond, Yann; Ma, Hong Li; Zhang, Xhang H.; Lucas, Jacques

    1995-09-01

    The TeX glasses are attracting much attention as materials for low loss mid-IR optical fibers and are consequently good candidates for thermal imaging, laser power delivery, and more recently remote sensing. The TeX glass fiber, transmitting in a wide optical window, has a minimum attenuation in the 9-10 micrometers region. Fibers with an attenuation of less than 0.5 dB/m have been repeatly obtained. These fibers are coated with a UV curable or thermal plastic, in order to improve their mechanical properites. The IR remote spectroscopy using TeX fibers is one of the most promising applications. This technology allows to perform in situ, real-time, and on-line analysis of chemical and biological compounds. The study of industrial processes such as fermentations has been performed by this method, based on the use of these IR TeX fibers.

  11. DETERMINATION OF CHEMICAL CLASSES FROM MASS SPECTRA OF TOXIC ORGANIC COMPOUNDS BY SIMCA PATTERN RECOGNITION AND INFORMATION THEORY

    Science.gov (United States)

    The low resolution mass spectra of a set of 78 toxic volatile organic compounds were examined for information concerning chemical classes. These compounds were predominately chloro- and/or bromoaromatics, -alkanes, or -alkenes, which are routinely sought at trace levels in ambien...

  12. Quantum chemical studies of estrogenic compounds

    Science.gov (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 ...

  13. Visualizing excipient composition and homogeneity of Compound Liquorice Tablets by near-infrared chemical imaging

    Science.gov (United States)

    Wu, Zhisheng; Tao, Ou; Cheng, Wei; Yu, Lu; Shi, Xinyuan; Qiao, Yanjiang

    2012-02-01

    This study demonstrated that near-infrared chemical imaging (NIR-CI) was a promising technology for visualizing the spatial distribution and homogeneity of Compound Liquorice Tablets. The starch distribution (indirectly, plant extraction) could be spatially determined using basic analysis of correlation between analytes (BACRA) method. The correlation coefficients between starch spectrum and spectrum of each sample were greater than 0.95. Depending on the accurate determination of starch distribution, a method to determine homogeneous distribution was proposed by histogram graph. The result demonstrated that starch distribution in sample 3 was relatively heterogeneous according to four statistical parameters. Furthermore, the agglomerates domain in each tablet was detected using score image layers of principal component analysis (PCA) method. Finally, a novel method named Standard Deviation of Macropixel Texture (SDMT) was introduced to detect agglomerates and heterogeneity based on binary image. Every binary image was divided into different sizes length of macropixel and the number of zero values in each macropixel was counted to calculate standard deviation. Additionally, a curve fitting graph was plotted on the relationship between standard deviation and the size length of macropixel. The result demonstrated the inter-tablet heterogeneity of both starch and total compounds distribution, simultaneously, the similarity of starch distribution and the inconsistency of total compounds distribution among intra-tablet were signified according to the value of slope and intercept parameters in the curve.

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

    CERN Document Server

    Labushev, Mikhail M

    2011-01-01

    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...

  15. Chemical protection of bacteria and cultured mammalian cells by sulfur-containing compounds

    International Nuclear Information System (INIS)

    Protection by sulfur-containing compounds was studied using bacteria E. coli Bsub(H) and cultured mouse leukemic cells, L 5178 Y, and the protective mechanisms were discussed. The dose reduction factors of non-sulfhydryl compounds observed in the bacteria were the same as those observed in mammalian cells, and the protective activity of these compounds was proportional to their reaction rates with hydroxyl radicals. On the other hand, sulfhydryl compounds, with the exception of glutathione, offered a much greater protection than was anticipated from their radical scavenging activity. From studies under anoxia, the protection of cysteine was explained by its OH scavenging and competition with oxygen. In addition, for MEA, protection against the direct action of radiation was suggested. This was supported by the significant protection in the frozen state. (author)

  16. Optical spectroscopy of f-element compounds

    International Nuclear Information System (INIS)

    It is noted that the energies and intensities of transitions observed in the optical spectra of lanthanide (Ln) and actinide (An) compounds can typically be measured with a high degree of accuracy. The observed transitions can then be directly represented as upper state energy levels where the structure is induced by the environment. A discussion is presented of the systematic theoretical interpretation of these transitions both in terms of energy level structure and transition probability. Particularly for the trivalent lanthanides and actinides, the detail to which the interpretation can be carried is unique in the periodic table. The electronic structure of organometallic lanthanides and actinides is emphasized in the discussion. It is made clear that this type of ligand does not present any unique interpretive problems. The basic framework of the interpretation is not dependent upon the specific ionic environment. On the other hand, organometallic compounds represent a particularly interesting group in which to study excited state relaxation

  17. Metabolism of fluoroorganic compounds in microorganisms: Impacts for the environment and the production of fine chemicals

    OpenAIRE

    Murphy, Cormac D.; Clark, Benjamin R.; Amadio, Jessica

    2009-01-01

    Incorporation of fluorine into an organic compound can favourably alter its physicochemical properties with respect to biological activity, stability and lipophilicity. Accordingly, this element is found in many pharmaceutical and industrial chemicals. Organofluorine compounds are accepted as substrates by many enzymes, and the interactions of microorganisms with these compounds are of relevance to the environment and the fine chemicals industry. One the one hand the microbial ...

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

    Directory of Open Access Journals (Sweden)

    Alamgir Md

    2010-08-01

    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.

  19. Assimilating chemical compound with a regional chemical model

    Science.gov (United States)

    Chang, C.; Yang, S.; Liang, M.; Hsu, S.; Tseng, Y.

    2012-12-01

    To constrain the source and sink of the chemical compounds at surface during model simulation, chemical compound assimilation with Local Ensemble Transform Kalman Filter (LETKF) has been implemented for the WRF-ChemT model. In this study, a two-tier system is applied to assimilating the meteorological and chemical variables in an OSSE framework. The unobserved surface flux is estimated according to the observations in the chemical component. A long-term nature run with total constant emission of 5.3×108 g/s is assumed to be the truth state in the OSSE. The simulated observations are obtained from the truth state by adding random errors. In order to generate the initial CO2 ensembles with similar spatial distribution as truth state without other prior information, the initial perturbation fields of CO2 are randomly chosen from three long-term runs with different emissions. The results indicate that in the constant emission case, the system can successfully estimate the unobserved chemical forcing and improve the distribution of the chemical compound. Under the scenario of diurnal forcing induced by human activities, the problem in estimating surface flux becomes more complex and difficult. A set of experiments with different initial chemical states suggest that the estimation of flux is sensitive to the quality of initial CO2 and CO2 surface flux. Strategies are designed to retrieve the time-varying information. The results show that with time-varying information and reliable initial ensembles, the estimation of surface flux have been significantly improved. Couple assimilation with meteorological and chemical components Surface flux estimation

  20. 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

    2001-01-01

    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.

  1. Cancer chemoprevention by natural compounds

    OpenAIRE

    スズキ, マスミ; Masumi, SUZUI

    2007-01-01

    There is growing interest in the use of natural compounds for the treatment and prevention of a wide variety of diseases, including cancer. Several herb-derived components are currently evaluated in preclinical studies as potential cancer chemopreventive agents. We have recently found that several herbal plants in the Ryukyu Islands, or any other natural compound, have a potential chemopreventive effect on biomarkers of colon carcinogenesis and a growth inhibitory effect on human cancer cells...

  2. Pharmaceutical compounding or pharmaceutical manufacturing? A regulatory perspective.

    Science.gov (United States)

    Timko, Robert J; Crooker, Philip E M

    2014-01-01

    At one time, nearly all prescriptions were compounded preparations. There is an ongoing demand for compounded prescription medications because manufacturers cannot fulfill the needs of all individual patients. Compounding pharmacies are a long standing yet less frequently discussed element in the complex matrix of prescription drug manufacturing, distribution, and patient use. The drug shortage situation for many necessary and life-saving drug products is a complicating factor that has led to the numerous quality issues that currently plague large-scale compounding pharmacies. The states are the primary regulator of pharmacies, including community drug stores, large chains, and specialty pharmacies. Pharmacies making and distributing drugs in a way that is outside the bounds of traditional pharmacy compounding are of great concern to the U.S. Food and Drug Administration. The U.S. Congress has recently passed the Drug Quality and Security Act. This legislation establishes a clear boundary between traditional compounders and compounding manufacturers. It clarifies a national, uniform set of rules for compounding manufacturers while preserving the states' primary role in traditional pharmacy regulation. It clarifies the U.S. Food and Drug Administration's authority over the compounding of human drugs while requiring the Agency to engage and coordinate with states to ensure the safety of compounded drugs. PMID:24881112

  3. Some chemical synthesis of 14C labelled compounds of pharmaceutical or biological interest

    International Nuclear Information System (INIS)

    The recent discovery of the tuberculostatic properties of the hydrazide of isonicotinic acid (so-called 'Isoniazide', 'Rimifon') has raised considerably its interest, as for metabolic studies which it is more interesting to have it labelled with 14C. We describe in this report the chemical synthesis of 14C carboxyl labelled isoniazide which were done in the pyridine ring to highlight his metabolic function on the Koch's bacillus. (M.B.)

  4. Some chemical synthesis of {sup 14}C labelled compounds of pharmaceutical or biological interest

    Energy Technology Data Exchange (ETDEWEB)

    Pichat, I.; Baret, C.; Audinot, M.; Herbert, M.; Lambin, J. [Commissariat a l' Energie Atomique, Lab. du Fort de Chatillon, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1955-07-01

    The recent discovery of the tuberculostatic properties of the hydrazide of isonicotinic acid (so-called 'Isoniazide', 'Rimifon') has raised considerably its interest, as for metabolic studies which it is more interesting to have it labelled with {sup 14}C. We describe in this report the chemical synthesis of {sup 14}C carboxyl labelled isoniazide which were done in the pyridine ring to highlight his metabolic function on the Koch's bacillus. (M.B.)

  5. Chlorinated organic compounds produced by Fusarium graminearum.

    Science.gov (United States)

    Ntushelo, Khayalethu

    2016-06-01

    Fusarium graminearum, a pathogen of wheat and maize, not only reduces grain yield and degrades quality but also produces mycotoxins in the infected grain. Focus has been on mycotoxins because of the human and animal health hazards associated with them. In addition to work done on mycotoxins, chemical profiling of F. graminearum to identify other compounds produced by this fungus remains critical. With chemical profiling of F. graminearum the entire chemistry of this fungus can be understood. The focus of this work was to identify chlorinated compounds produced by F. graminearum. Various chlorinated compounds were detected and their role in F. graminearum is yet to be understood. PMID:27165533

  6. Multivalent dendrimeric compounds containing carbohydrates expressed on immune cells inhibit infection by primary isolates of HIV-1

    International Nuclear Information System (INIS)

    Specific glycosphingolipids (GSL), found on the surface of target immune cells, are recognized as alternate cell surface receptors by the human immunodeficiency virus type 1 (HIV-1) external envelope glycoprotein. In this study, the globotriose and 3'-sialyllactose carbohydrate head groups found on two GSL were covalently attached to a dendrimer core to produce two types of unique multivalent carbohydrates (MVC). These MVC inhibited HIV-1 infection of T cell lines and primary peripheral blood mononuclear cells (PBMC) by T cell line-adapted viruses or primary isolates, with IC50s ranging from 0.1 to 7.4 μg/ml. Inhibition of Env-mediated membrane fusion by MVC was also observed using a dye-transfer assay. These carbohydrate compounds warrant further investigation as a potential new class of HIV-1 entry inhibitors. The data presented also shed light on the role of carbohydrate moieties in HIV-1 virus-host cell interactions. -- Research Highlights: →Multivalent carbohydrates (MVCs) inhibited infection of PBMCs by HIV-1. →MVCs inhibited infection by T cell line-adapted viruses. →MVCs inhibited infection by primary isolates of HIV-1. →MVCs inhibited Env-mediated membrane fusion.

  7. Quantum Chemical Study of the Thermochemical Properties of Organophosphorous Compounds.

    Science.gov (United States)

    Khalfa, A; Ferrari, M; Fournet, R; Sirjean, B; Verdier, L; Glaude, P A

    2015-10-22

    Organophosphorous compounds are involved in many toxic compounds such as fungicides, pesticides, or chemical warfare nerve agents. The understanding of the decomposition chemistry of these compounds in the environment is largely limited by the scarcity of thermochemical data. Because of the high toxicity of many of these molecules, experimental determination of their thermochemical properties is very difficult. In this work, standard gas-phase thermodynamic data, i.e., enthalpies of formation (ΔfH298°), standard entropies (S298°), and heat capacities (Cp°(T)), were determined using quantum chemical calculations and more specifically the CBS-QB3 composite method, which was found to be the best compromise between precision and calculation time among high accuracy composite methods. A large number of molecules was theoretically investigated, involving trivalent and pentavalent phosphorus atoms, and C, H, O, N, S, and F atoms. These data were used to propose 83 original groups, used in the semiempirical group contribution method proposed by Benson. Thanks to these latter group values, thermochemical properties of several nerve agents, common pesticides and herbicides have been evaluated. Bond dissociations energies (BDE), useful for the analysis the thermal stability of the compounds, were also determined in several molecules of interest. PMID:26434606

  8. Evaluation of the protective effect of chemical additives in the oxidation of phenolic compounds catalysed by peroxidase.

    Science.gov (United States)

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

    2016-01-01

    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. PMID:26502790

  9. Isolation and Purification Chemical Compound from Melissa officinalis

    Directory of Open Access Journals (Sweden)

    Jamal A Nasser

    2014-01-01

    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.

  10. Chemical compounds isolated from Talinum triangulare (Portulacaceae).

    Science.gov (United States)

    de Oliveira Amorim, Ana Paula; de Carvalho, Almir Ribeiro; Lopes, Norberto Peporine; Castro, Rosane Nora; de Oliveira, Marcia Cristina Campos; de Carvalho, Mário Geraldo

    2014-10-01

    This first phytochemical study of Talinum triangulare Leach (Portulacaceae), also known as 'cariru', which is a commonly consumed food in Northern Brazil, allowed the isolation and structural determination of four new compounds: one acrylamide, 3-N-(acryloyl, N-pentadecanoyl) propanoic acid (5), and three new phaeophytins named (15(1)S, 17R, 18R)-Ficuschlorin D acid (3(1),3(2)-didehydro-7-oxo-17(3)-O-phytyl-rhodochlorin-15-acetic acid), (13), Talichorin A (17R, 18R)-phaeophytin b-15(1)-hidroxy, 15(2),15(3)-acetyl-13(1)-carboxilic acid (14), and (15(1)S, 17R, 18R)-phaeophytin b peroxylactone or (15(1)S, 17R, 18R)-hydroperoxy-ficuschlorin D (16), together with twelve known compounds, including four phaeophytins (11,12, 15 and 17). The structures of the compounds were established on the basis of 1D and 2D NMR, IR, HRESI-MS spectra, including GC-MS, and HPLC-UV analysis, as well as comparisons with the literature data. The CD spectra data analysis were used to define the absolute configuration of phaeophytins 12 (13(2)R, 17R, 18R)-13(2)-hydroxyphaeophytin a, 13 and 16, 15 (15(1)S, 17R, 18R)-3(1),3(2)-didehydro-15(1)-hydroxyrhodochlorin-15-acetic acid δ-lactone-15(2)-methyl-17(3)-phytyl ester and 17 (17R, 18R)-purpurin 18-phytyl ester. PMID:24799228

  11. Improvements in or relating to cerium compounds

    International Nuclear Information System (INIS)

    A process for the preparation of a dispersible cerium compound comprises heating a substantially dry cerium (IV) oxide hydrate in the presence of a deaggregating agent to cause deaggregation of aggregated crystallites in the cerium (IV) oxide hydrate and produce a dry dispersible cerium compound. The deaggregating agent is an acid species e.g. NO3-, Cl- or ClO4-. The dry dispersible product may be mixed with an aqueous medium to form a colloidal dispersion and if the dispersion is allowed to dry, a gel. (author)

  12. Stereoregularity of poly (lactic acid) and their model compounds as studied by NMR and quantum chemical calculations

    Science.gov (United States)

    In order to understand the origin of the tacticity splitting in the NMR spectrum of poly(lactic acid), monomer model compound and dimer model compounds (both isotactic and syndiotactic) were synthesized and their 1H and 13C NMR chemical shifts observed. Two energetically stable conformations were o...

  13. Novel Marine Compounds: Anticancer or Genotoxic?

    OpenAIRE

    Arif, Jamal M.; Al-Hazzani, Amal A.; Muhammed Kunhi; Fahad Al-Khodairy

    2004-01-01

    In the past several decades, marine organisms have generously gifted to the pharmaceutical industries numerous naturally bioactive compounds with antiviral, antibacterial, antimalarial, anti-inflammatory, antioxidant, and anticancer potentials. But till date only few anticancer drugs (cytarabine, vidarabine) have been commercially developed from marine compounds while several others are currently in different clinical trials. Majority of these compounds were tested in the tumor xenograft mode...

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

    OpenAIRE

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

    2015-01-01

    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 (...

  15. 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

    2015-09-01

    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.

  16. CYANAMIDE: A POSSIBLE KEY COMPOUND IN CHEMICAL EVOLUTION

    Energy Technology Data Exchange (ETDEWEB)

    Steinman, Gary; Lemmon, Richard M.; Calvin, Melvin

    1964-05-01

    The prebiotic synthesis of phosphorus-containing compounds--such as nucleotides and polynucleotides--would require both a geologically plausible source of the element and pathways for its incorporation into chemical systems on the primitive Earth. The mineral apatite, which is the only significant source of phosphate on Earth, has long been thought to be problematical in this respect due to its low solubility and reactivity. However, in the last decade or so, at least two pathways have been demonstrated which would circumvent these perceived problems. In addition, recent results would seem to suggest an additional, extraterrestrial source of reactive phosphorus. It appears that the 'phosphorus problem' is no longer the stumbling block which it was once thought to be.

  17. Chemical compatibility between lithium compounds and transition metals

    International Nuclear Information System (INIS)

    The aim is to investigate the chemical reactions or otherwise of lithium compounds; Li7Pb2 (a tritium breeder), Li2O (breeder and impurity), Li3N and LiH (impurities) with containment and fusion reactor component metals - 316 and austenitic steels, titanium. Experimental details are given and results are summarized. (author)

  18. Low scatter edge blackening compounds for refractive optical elements

    International Nuclear Information System (INIS)

    This paper reports on low scatter edge blackening compounds for refractive optical elements. Perkin-Elmer's Applied Optics Operation recently delivered several prototype wide-field-of-view (WFOV), F/2.8, 250 mm efl, near diffraction limited, concentric lenses toLawrence Livermore National Laboratory (LLNL). In these lenses, special attention was paid to reducing stray light to allow viewing of very dim objects. Because of the very large FOV, the use of a long baffle to eliminate direct illumination of lens edges was not practical. With the existing relatively short baffle design, one-bounce stray light paths off the element edges are possible. The scattering off the inside edges thus had to be kept to an absolute minimum. While common means for blackening the edges of optical elements are easy to apply and quite cost effective for normal lens assemblies, their blackening effect is limited by the Fresnel reflection due to the index of refraction mismatch at the glass boundary. At high angles of incidence, total internal reflection (TIR) might occur ruining the effect of the blackening process. An index-match absorbing medium applied to the edges of such elements is the most effective approach for reducing the amount of undesired light reflection or scattered off these edges. The presence of such a medium provides an extended path outside the glass boundary in which an absorptive non-scattering dye can be used to eliminate light that might otherwise have propagated to the focal plane

  19. Superconductivity in the elements, alloys and simple compounds

    Energy Technology Data Exchange (ETDEWEB)

    Webb, G.W. [Department of Physics, University of California, San Diego, La Jolla, CA 92093-0319 (United States); Marsiglio, F. [Department of Physics, University of Alberta, Edmonton, Alberta, Canada T6G 2E1 (Canada); Hirsch, J.E., E-mail: jhirsch@ucsd.edu [Department of Physics, University of California, San Diego, La Jolla, CA 92093-0319 (United States)

    2015-07-15

    Highlights: • A review of superconductivity in elements, alloys and simple compounds is given. • These materials are believed to be described by BCS–Eliashberg theory. • The McMillan–Rowell inversion process is described. • Calculations of Tc’s from first principles are surveyed. • Other criteria beyond BCS to characterize these superconductors are discussed. - Abstract: We give a brief review of superconductivity at ambient pressure in elements, alloys, and simple three-dimensional compounds. Historically these were the first superconducting materials studied, and based on the experimental knowledge gained from them the BCS theory of superconductivity was developed in 1957. Extended to include the effect of phonon retardation, the theory is believed to describe the subset of superconducting materials known as ‘conventional superconductors’, where superconductivity is caused by the electron–phonon interaction. These include the elements, alloys and simple compounds discussed in this article and several other classes of materials discussed in other articles in this Special Issue.

  20. Polymers containing borane or carborane cage compounds and related applications

    Energy Technology Data Exchange (ETDEWEB)

    Bowen, III, Daniel E; Eastwood, Eric A

    2013-04-23

    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.

  1. Technetium complexation by macrocyclic compounds

    International Nuclear Information System (INIS)

    Research in nuclear medicine are directed towards the labelling of biological molecules, however, sup(99m)Tc does not show sufficient affinity for these molecules. The aim of this study was to evaluate the ability of macrocyclic compounds to bind strongly technetium in order to be used as complexation intermediate. The reducing agents used were a stannous complex and sodium dithionite. Cryptates and polyesters are not good complexing agents. They form two complexes: a 2:1 sandwich complex or 3:2 and a 1:1 complex. Cyclams are good complexing agents for technetium their complexations strength was determined by competition with pyrophosphate, gluconate and DTPA. Using the method of ligand exchange, the oxidation state of technetium in the Tc-cyclam complex was IV or V. They are 1:1 cationic complexes, the complex charge is +1. The biodistribution in rats of labelling solutions containing (cyclam 14 ane N4) C12H25 shows a good urinary excretion without intoxication risks

  2. Improvements in or relating to compounds

    International Nuclear Information System (INIS)

    The invention provides a process for the preparation of a dispersible product containing a cerium compound which comprises heating a cerium (IV) oxide hydrate in the presence of a salt to cause deaggregation of aggregated crystallites in the cerium (IV) oxide hydrate and produce a dispersible product containing a cerium compound. (author)

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

    Directory of Open Access Journals (Sweden)

    Julia Breger

    2007-02-01

    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.

  4. Thermodynamic analysis of chemical compatibility of several compounds with Fe-Cr-Al alloys

    Science.gov (United States)

    Misra, Ajay K.

    1993-01-01

    Chemical compatibility between Fe-19.8Cr-4.8Al (weight percent), which is the base composition for the commercial superalloy MA956, and several carbides, borides, nitrides, oxides, and silicides was analyzed from thermodynamic considerations. The effect of addition of minor alloying elements, such as Ti, Y, and Y2O3, to the Fe-Cr-Al alloy on chemical compatibility between the alloy and various compounds was also analyzed. Several chemically compatible compounds that can be potential reinforcement materials and/or interface coating materials for Fe-Cr-Al based composites were identified.

  5. Damage to plasmid DNA by a neutron or γ-irradiation in the presence of boron compounds

    International Nuclear Information System (INIS)

    Damage levels of plasmid DNAs were observed according to the concentrations of the boron compounds and irradiation doses of a neutron or gamma irradiation. Plasmid used were pBR322 (2870 bp), ψX174 RF (5286 bp) and pTZ19R (4363 bp). DNA damage of plasmid DNA treated with boron compounds after an irradiation was obtained by an agarose gel electrophoresis and observed by a UV illuminator. In the case of a neutron irradiation with boron compounds, DNA damages of the plasmid DNAs were induced according to the high concentrations of the boron compounds and the high irradiation doses. But in the case of a γ-irradiation, the DNA damage was similar when compared to non-irradiated control. Therefore, DNA damage patterns of plasmid DNA by a treatment of boron compounds and a neutron or γ-irradiation were somewhat different showing that the higher the boron concentrations and irradiation doses, the higher the damage of plasmid DNA for a neutron irradiation but no damage for a gamma irradiation in spite of the high boron concentrations and irradiation doses. This result suggest that boron compounds such as BPA and BSH have an important role regarding the damage of plamid DNA by a neutron irradiation, however, not by a gamma irradiation. (author)

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

    Science.gov (United States)

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

    2015-01-01

    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. PMID:26798644

  7. On the indenyl compounds of actinide elements

    International Nuclear Information System (INIS)

    The complexes (eta5-C9H7)AnX3.Lsub(a).Lsub(b) (X = Cl or Br, An = U or Th, Lsub(a) = C4H8O (THF) or (C6H5)3PO (TPO), Lsub(b) = TPO or THF) have been prepared. Infrared, Raman, electronic and mass spectra as well as magnetic susceptibility measurements are reported and discussed. The solid-state molecular structure of (eta5-C9H7)UBr3. C4H8O. (C6H5)3PO is reported. The complexes (eta5-C9H7)AnX3.2(C6H5)3 PO in solution show a strong tendency to disproportionate giving (eta5-C9H7)3AnX. 2 AnX4.2(C6H5)3PO and free ligand. (author)

  8. Compositions containing borane or carborane cage compounds and related applications

    Science.gov (United States)

    Bowen, III, Daniel E; Eastwood, Eric A

    2013-05-28

    Compositions comprising a polymer-containing matrix and a filler comprising a cage compound selected from borane cage compounds, carborane cage compounds, metal complexes thereof, residues thereof, mixtures thereof, and/or agglomerations thereof, where the cage compound is not covalently bound to the matrix polymer. Methods of making and applications for using such compositions are also disclosed.

  9. Compositions containing borane or carborane cage compounds and related applications

    Energy Technology Data Exchange (ETDEWEB)

    Bowen, III, Daniel E; Eastwood, Eric A

    2014-11-11

    Compositions comprising a polymer-containing matrix and a filler comprising a cage compound selected from borane cage compounds, carborane cage compounds, metal complexes thereof, residues thereof, mixtures thereof, and/or agglomerations thereof, where the cage compound is not covalently bound to the matrix polymer. Methods of making and applications for using such compositions are also disclosed.

  10. Compositions containing borane or carborane cage compounds and related applications

    Energy Technology Data Exchange (ETDEWEB)

    Bowen, III, Daniel E.; Eastwood, Eric A.

    2015-09-15

    Compositions comprising a polymer-containing matrix and a filler comprising a cage compound selected from borane cage compounds, carborane cage compounds, metal complexes thereof, residues thereof, mixtures thereof, and/or agglomerations thereof, where the cage compound is not covalently bound to the matrix polymer. Methods of making and applications for using such compositions are also disclosed.

  11. First principles view on chemical compound space: Towards atomistic control of molecular properties

    CERN Document Server

    von Lilienfeld, O A

    2012-01-01

    A well-defined notion of chemical space is essential for gaining rigorous control of properties through variation of elemental composition and atomic configurations. Here, we revisit the atomistic first principles perspective on chemical compound space. First, we review chemical space in terms of conceptual density functional and molecular grand-canonical ensemble theory. Subsequently, compound-pairs, "alchemical" interpolation and reference compounds, and the relevance of property non-linearity are discussed. Thereafter, we will focus on recent contributions for accelerating atomistic simulations based on modern statistical data analysis methods (artificial intelligence). The crucial role of good descriptors for chemical compounds will be addressed.

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

    KAUST Repository

    Ginsburg, Hagai

    2015-10-31

    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.

  13. Nomenclature on an inorganic compound

    International Nuclear Information System (INIS)

    This book contains eleven chapters : which mention nomenclature of an inorganic compound with introduction and general principle on nomenclature of compound. It gives the description of grammar for nomenclature such as brackets, diagonal line, asterisk, and affix, element, atom and groups of atom, chemical formula, naming by stoichiometry, solid, neutral molecule compound, ion, a substituent, radical and name of salt, oxo acid and anion on introduction and definition of oxo acid, coordination compound like symbol of stereochemistry , boron and hydrogen compound and related compound.

  14. Calculation of total and ionization cross sections for electron scattering by primary benzene compounds

    Science.gov (United States)

    Singh, Suvam; Naghma, Rahla; Kaur, Jaspreet; Antony, Bobby

    2016-07-01

    The total and ionization cross sections for electron scattering by benzene, halobenzenes, toluene, aniline, and phenol are reported over a wide energy domain. The multi-scattering centre spherical complex optical potential method has been employed to find the total elastic and inelastic cross sections. The total ionization cross section is estimated from total inelastic cross section using the complex scattering potential-ionization contribution method. In the present article, the first theoretical calculations for electron impact total and ionization cross section have been performed for most of the targets having numerous practical applications. A reasonable agreement is obtained compared to existing experimental observations for all the targets reported here, especially for the total cross section.

  15. Constitutional and/or thermal vacancies in some B2 intermetallic compounds studied by positron lifetime spectroscopy

    International Nuclear Information System (INIS)

    Constitutional vacancies have been observed in some B2 intermetallics such as NiAl, CoAl, NiGa and CoGa by using positron lifetime spectroscopy. A large amount of non-thermal vacancies have been found not only on transition-element-poor compositions but also on transition-element-rich compositions of these intermetallics. B2 CuZn does not have such constitutional vacancies, but has a very low vacancy formation enthalpy. Intermetallic compounds with B2 structure are quite unique in the manner of vacancy formation. (orig.)

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

    Indian Academy of Sciences (India)

    U Turgut

    2004-11-01

    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.

  17. Irradiation of strawberries and tomatoes - chemical changes, marker compound

    International Nuclear Information System (INIS)

    The objective of this study was directed to the detection of radiation induced chemical changes in strawberries and tomatoes. The investigations were focused on polyphenols (phenolic acids and flavonoids). These compounds, which are present in minor amounts [low ppm-range (mg/kg)], are part of the bioactive substances and have anticancerogenic, antimicrobial and antioxidative properties. Determination of polyphenols occurred by HPLC with diode array and/or coulometric electrode array detection. In strawberries 15 phenolic compounds could be detected. Upon irradiation (1-6 kGy) five were decreasing and one was increasing with dose, nine remained unaffected /1, 2/. In tomatoes five phenolic components could be identified, three of them decreased markedly with irradiation. In unirradiated samples of both foods the content of phenolic derivatives varied significantly, depending on variety, origin and degree of ripeness. Since these differences were in the same range as the radiation induced chemical changes, it could be concluded that irradiation does not reduce food quality based on the phenolic components. In strawberries a substance was detected which may be used as marker to prove an irradiation treatment. Its zero dose level is insignificant yet its concentration showed a linear increase with dose, it trebled at 3 kGy and quintupled at 6 kGy. Due to its presence in very low concentration (<1ppm) the chemical structure could not yet been determined. MS/MS analysis proved a molecular weight of m/z 318 as well as characteristic fragments of m/z 197, 165, 137, 93. On the basis of the UV-VIS spectrum (absorption maximum 265 nm) it can not be attributed to flavonoids, ellagic acids or cinnamic acid derivatives

  18. Antifungal Chemical Compounds Identified Using a C. elegans Pathogenicity Assay

    OpenAIRE

    Breger, Julia; Fuchs, Beth Burgwyn; Aperis, George; Moy, Terence I.; Cormack, Brendan P.; Ausubel, Frederick M; Mylonakis, Eleftherios

    2007-01-01

    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 ...

  19. The chemical processing of gas-phase carbonyl compounds by sulfuric acid aerosols: 2,4-pentanedione

    Science.gov (United States)

    Nozière, Barbara; Riemer, Daniel D.

    This work investigates the interactions between gas-phase carbonyl compounds and sulfuric acid aerosols. It focuses on understanding the chemical processes, giving a first estimate of their importance in the atmosphere, and suggesting directions for further investigations. The solubility and reactivity of a compound with a large enolization constant, 2,4-pentanedione, in water/sulfuric acid solutions 0-96 wt% have been investigated at room temperature using the bubble column/GC-FID technique. 2,4-pentanedione was found to undergo aldol condensation at acidities as low as 20 wt% H 2SO 4, that is, well in the tropospheric range of aerosol composition. In agreement with well-established organic chemical knowledge, this reaction resulted in changes of color of the solutions of potential importance for the optical properties of the aerosols. 2,4-pentanedione was also found to undergo retroaldol reaction, specific to dicarbonyl compounds, producing acetone and acetaldehyde. The Henry's law coefficient for 2,4-pentanedione was found to be a factor 5 larger than the one of acetone over the whole range of acidity, with a value in water of H (297 K)=(155±27) M atm -1. A chemical system is proposed to describe the transformations of carbonyl compounds in sulfuric acid aerosols. Aldol condensation is likely to be the most common reaction for these compounds, probably involving a large number of the ones present in the atmosphere and a wide range of aerosol compositions. The enolization constant contributes as a proportional factor to the rate constant for aldol condensation, and is shown in this work to contribute as an additive constant to the Henry's law coefficient. In addition to the many important aspects of these reactions illustrated in this work, the rate of aldol condensation was estimated to be potentially fast enough for the losses of some compounds in acidic aerosols to compete with their gas-phase chemistry in the atmosphere.

  20. High-sensitivity elemental ionization for quantitative detection of halogenated compounds.

    Science.gov (United States)

    Wang, Haopeng; Minardi, Carina S; Badiei, Hamid; Kahen, Kaveh; Jorabchi, Kaveh

    2015-12-21

    The rising importance of organohalogens in environmental, pharmaceutical, and biological applications has drawn attention to analysis of these compounds in recent years. Elemental mass spectrometry (MS) is particularly advantageous in this regard because of its ability to quantify without compound-specific standards. However, low sensitivity of conventional elemental MS for halogens has hampered applications of this powerful method in organohalogen analyses. To this end, we have developed a high-sensitivity elemental ion source compatible with widely available atmospheric-sampling mass spectrometers. We utilize a helium-oxygen plasma for atomization followed by negative ion formation in plasma afterglow, a configuration termed as plasma-assisted reaction chemical ionization (PARCI). The effect of oxygen on in-plasma and afterglow reactions is investigated, leading to fundamental understanding of ion generation processes as well as optimized operating conditions. Coupled to a gas chromatograph, PARCI shows constant ionization efficiency for F, Cl, and Br regardless of the chemical structure of the compounds. Negative ionization in the afterglow improves halide ion formation efficiency and eliminates isobaric interferences, offering sub-picogram elemental detection for F, Cl, and Br using low-resolution MS. Notably, the detection limit for F is about one order of magnitude better than other elemental MS techniques. The high sensitivity and facile adoptability of PARCI pave the way for combined elemental-molecular characterization, a comprehensive analytical scheme for rapid identification and quantification of organohalogens. PMID:26549767

  1. 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

    2015-01-01

    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.

  2. Evaluation of performance reference compounds (PRCs) to monitor emerging polar contaminants by polar organic chemical integrative samplers (POCIS) in rivers.

    Science.gov (United States)

    Carpinteiro, Inmaculada; Schopfer, Adrien; Estoppey, Nicolas; Fong, Camille; Grandjean, Dominique; de Alencastro, Luiz F

    2016-02-01

    In this work, a method combining polar organic chemical integrative samplers (POCIS) and ultraperformance liquid chromatography coupled with tandem mass spectrometry (UPLC-MS/MS) was assessed for the determination of two corrosion inhibitors (benzotriazole and methylbenzotriazole), seven pesticides (atrazine, diuron, isoproturon, linuron, metolachlor, penconazole, terbuthylazine), and four pharmaceuticals (carbamazepine, diclofenac, metformin, sulfamethoxazole) in river water. As a first step, two POCIS sorbents, hydrophilic-lipophilic balance (HLB) and Strata X-CW, were compared. The comparison of the uptake profiles of the studied compounds showed that the HLB sorbent provides better uptake (higher sampled amount and better linearity) than Strata X-CW except for the basic compound metformin. Since the sampling rate (R s) of POCIS depends on environmental factors, seven compounds were evaluated as potential performance reference compounds (PRCs) through kinetic experiments. Deisopropylatrazine-d5 (DIA-d5) and, as far as we know, for the first time 4-methylbenzotriazole-d3 showed suitable desorption. The efficiency of both compounds to correct for the effect of water velocity was shown using a channel system in which POCIS were exposed to 2 and 50 cm s(-1). Finally, POCIS were deployed upstream and downstream of agricultural wine-growing and tree-growing areas in the Lienne River and the Uvrier Canal (Switzerland). The impact of the studied areas on both streams could be demonstrated. PMID:26637214

  3. 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

    OpenAIRE

    Schwartz, Justin; Holmuhamedov, Ekhson; Zhang, Xun; Lovelace, Gregory L.; Smith, Charles D.; Lemasters, John J.

    2013-01-01

    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...

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

    OpenAIRE

    Labushev, Mikhail M.

    2011-01-01

    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 informa...

  5. Hydrodesulfurization catalysis by Chevrel phase compounds

    Science.gov (United States)

    McCarty, Kevin F.; Schrader, Glenn L.

    1985-12-24

    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.).

  6. Separation of organic compounds binding risk elements in plant biomass

    Czech Academy of Sciences Publication Activity Database

    Pavlíková, D.; Pavlík, Milan; Tlustoš, P.; Balík, J.; Vašíčková, Soňa; Száková, J.

    Vol. 1. Nyíregyháza: Continent-Ph Ltd, 2005 - (Simon, L.), s. 277-282 ISBN 963 86918 16. [International Scientific Conference Innovation and Utility in the Visegrad Fours. Nyíregyháza (HU), 13.10.2005-15.10.2005] R&D Projects: GA MŠk(CZ) OC 631.002 Institutional research plan: CEZ:AV0Z40550506 Keywords : plant biomass * organic compounds binding risk elements * spinach Subject RIV: CC - Organic Chemistry

  7. Superconductivity in the elements, alloys and simple compounds

    OpenAIRE

    Webb, G.W.; Marsiglio, F.; Hirsch, J. E.

    2015-01-01

    We give a brief review of superconductivity at ambient pressure in elements, alloys, and simple three-dimensional compounds. Historically these were the first superconducting materials studied, and based on the experimental knowledge gained from them the BCS theory of superconductivity was developed in 1957. Extended to include the effect of phonon retardation, the theory is believed to describe the subset of superconducting materials known as `conventional superconductors', where superconduc...

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

    OpenAIRE

    Barth, Andreas; Marx, Werner

    2012-01-01

    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 ...

  9. Chemical bath deposition of II-VI compound thin films

    Science.gov (United States)

    Oladeji, Isaiah Olatunde

    II-VI compounds are direct bandgap semiconductors with great potentials in optoelectronic applications. Solar cells, where these materials are in greater demand, require a low cost production technology that will make the final product more affordable. Chemical bath deposition (CBD) a low cost growth technique capable of producing good quality thin film semiconductors over large area and at low temperature then becomes a suitable technology of choice. Heterogeneous reaction in a basic aqueous solution that is responsible for the II-VI compound film growth in CBD requires a metal complex. We have identified the stability constant (k) of the metal complex compatible with CBD growth mechanism to be about 106.9. This value is low enough to ensure that the substrate adsorbed complex relax for subsequent reaction with the chalcogen precursor to take place. It is also high enough to minimize the metal ion concentration in the bath participating in the precipitation of the bulk compounds. Homogeneous reaction that leads to precipitation in the reaction bath takes place because the solubility products of bulk II-VI compounds are very low. This reaction quickly depletes the bath of reactants, limit the film thickness, and degrade the film quality. While ZnS thin films are still hard to grow by CBD because of lack of suitable complexing agent, the homogeneous reaction still limits quality and thickness of both US and ZnS thin films. In this study, the zinc tetraammine complex ([Zn(NH3) 4]2+) with k = 108.9 has been forced to acquire its unsaturated form [Zn(NH3)3]2+ with a moderate k = 106.6 using hydrazine and nitrilotriacetate ion as complementary complexing agents and we have successfully grown ZnS thin films. We have also, minimized or eliminated the homogeneous reaction by using ammonium salt as a buffer and chemical bath with low reactant concentrations. These have allowed us to increase the saturation thickness of ZnS thin film by about 400% and raise that of US film

  10. Analysis of High Quality Agar wood Oil Chemical Compounds By Means Of SPME/ GC-MS and Z-Score Technique

    International Nuclear Information System (INIS)

    Currently, the grading of the agar wood oil to the high and low quality is done using manually such as human trained grader. It was performed based on the agar wood oil physical properties such as human experience and perception and the oil colour, odor and long lasting aroma. Several researchers found that chemical profiles of the oil should be utilized to overcome the problem facing by manual techniques for example human nose cannot tolerate with the many oils at the same time, so that accurate result can be obtained in grading the agar wood oil. The analysis involved of SPME/ GC-MS and Z-score techniques have been proposed in this study to analyze the chemical compounds especially from the high quality samples of agar wood oil (Aquilariamalaccensis) from Malaysia. Two SPME fibers were used such as divinylbenzene-carbogen-polydimethylsiloxane (DVB-CAR-PDMS) and polydimethylsiloxane (PDMS) in extracting the oils compound under three different sampling temperature conditions such as 40, 60 and 80 degree Celsius. The chemical compounds extracted by SPME/ GC-MS were analyzed. The chemical compounds as identified by Z-score as significant compounds were discussed before the conclusion is made. It was found that 10-epi-γ-eudesmol, aromadendrene, β-agar ofuran, α-agar ofuran and γ-eudesmol were highlighted as significant for high quality agar wood oil and can be used as a marker compounds in classifying the agar wood oil. (author)

  11. TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine

    OpenAIRE

    Kim, Sang-Kyun; Nam, SeJin; Jang, Hyunchul; Kim, Anna; Lee, Jeong-Ju

    2015-01-01

    Background In traditional medicine, there has been a great deal of research on the effects exhibited by medicinal materials. To study the effects, resources that can systematically describe the chemical compounds in medicinal materials are necessary. In recent years, numerous databases on medicinal materials and constituent compounds have been constructed. However, because these databases provide differing information and the sources of such information are unclear or difficult to verify, it ...

  12. New Approach to Evaluate the Antennal Response of an Adult Predator Insect to Different Volatile Chemical Compounds by using Electroantennogram Technique

    Science.gov (United States)

    Shonouda, Mourad L.

    The antennal response of adult syrphid flies to selected plant volatile chemical compounds was investigated in the present study. The main chemical classes and their chemical compounds were aldehydes (nonanal and benzaldehyde), monoterpene-alcohols (linalool and alpha-terpineol), ketones (6-methyl-5-heptene-2-one and 2-undecanone), hydrocarbons (tetradecane) and benzoids (methyl salicylate). Electroantennogram (EAG) records showed that the syrphid antennae were strongly responded to linalool, 6-methyl-5-heptene-2-one and methyl salicylate even at low concentrations, in addition to the high dose concentration of nonanal comparably to the other chemical compounds. The antennae of old syrphid adults were more responsive and elicited higher levels of responses to all compounds rather than young syrphid adults. The antennal sensitivity may differ from one compound to another according to the sex. The difference in responses could be attributed to the sensitivity of olfactory receptors and/or the characterization of binding protein(s). The quality of biocontrol agent could be improved if the chemical interaction between beneficial natural enemies and the surrounding environment is intensively studied and we clearly understand the chemical ecology of each natural enemy.

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

    OpenAIRE

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

    2009-01-01

     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...

  14. radiochemical studies on the binding of humic materials with toxic elements and compounds

    International Nuclear Information System (INIS)

    industrial nations produce several billion tons of waste every year . this figure will increase as both population and industrial growth increase. there are many kinds of waste, including refinery waste, which consists of hydrocarbons, heavy metals, metal catalysts and caustic solution; dredge spoils, some of which are highly polluted and cntains substances potentially hazardous to human health or the marine ecosystem; chemical waste such as insecticides, pesticides, other complex chemicals and heavy metals; radioactive waste and agricultural waste, anmd most of them are extremely hazardous and harmful to the marine ecosystem and its inhabitants.the aim of this thesis is to study the binding of humic materials with toxic elements and compounds

  15. Investigation of plutonium chemical compounds sorption in soil

    International Nuclear Information System (INIS)

    Migration and accumulation of contaminants in soil and other environmental systems are related to the stability and change of chemical form of either pollutants themselves or their natural carrier. Therefore, the objectives of this study were to evaluate the possibility of sorption of different plutonium chemical forms (soluble and insoluble) in soil and to determine their ability to migrate into the depth as well. A field experiment was performed for this purpose. An outdoor soil surface was artificially contaminated with 239Pu in the form of 239Pu(NO3)4, 239PuCl3 and 239PuO2. The experiment lasted 326 and 418 days. The experiment showed that most of the released plutonium accumulated in the top layer. This process did not depend on the baseline chemical forms of 239Pu compounds. Result analysis showed that 44 % to 92 % of soluble and insoluble forms of plutonium remained in the top 0-5 cm of the soil. Plutonium chloride was more mobile in soil than plutonium nitrate, which was related to the valence form of the radionuclide that formed stable complex compounds. The content of organic matter in the upper soil layer played a significant role in this process. The insoluble plutonium compound 239PuO2 bound to a greater extent (92 %) with the top, 0-5 cm layer. The results of the field experiment suggest that the top soil layer is a new potential source of artificial radionuclides. From the radioecological point of view, the top layer of soil plays a critical role in the formation of human irradiation dose.(author)

  16. Applying Quality by Design Concepts to Pharmacy Compounding.

    Science.gov (United States)

    Timko, Robert J

    2015-01-01

    Compounding of medications is an important part of the practice of the pharmacy profession. Because compounded medications do not have U.S. Food and Drug Administration approval, a pharmacist has the responsibility to ensure that compounded medications are of suitable quality, safety, and efficacy. The Federal Government and numerous states have updated their laws and regulations regarding pharmacy compounding as a result of recent quality issues. Compounding pharmacists are expected to follow good preparation prodecures in their compounding practices in much the same way pharmaceutical manufacturers are required to follow Current Good Manufacturing Procedures as detailed in the United States Code of Federal Regulations. Application of Quality by Design concepts to the preparation process for a compounded medication can help in understanding the potential pitfalls and the means to mitigate their impact. The goal is to build quality into the compounding process to ensure that the resultant compounded prescription meets the human or animal patients' requirements. PMID:26891559

  17. EXPERIMENTAL ANALYSIS OF THE ENVIRONMENTAL BEHAVIOR OF HYDRAULIC FRACTURING FLUID COMPOUNDS PRIORITIZED BY POTENTIAL OF ENVIRONMENTAL OR HEALTH RISK

    Science.gov (United States)

    Given the large number of chemical additives used in hydraulic fracturing fluids, it is not practical to conduct a comprehensive analysis in cases where contamination is suspected. The fate and transport model can identify compounds with high likelihood for transport and pe...

  18. Biotransformations of organic compounds mediated by cultures of Aspergillus niger.

    Science.gov (United States)

    Parshikov, Igor A; Woodling, Kellie A; Sutherland, John B

    2015-09-01

    Many different organic compounds may be converted by microbial biotransformation to high-value products for the chemical and pharmaceutical industries. This review summarizes the use of strains of Aspergillus niger, a well-known filamentous fungus used in numerous biotechnological processes, for biochemical transformations of organic compounds. The substrates transformed include monocyclic, bicyclic, and polycyclic aromatic hydrocarbons; azaarenes, epoxides, chlorinated hydrocarbons, and other aliphatic and aromatic compounds. The types of reactions performed by A. niger, although not unique to this species, are extremely diverse. They include hydroxylation, oxidation of various functional groups, reduction of double bonds, demethylation, sulfation, epoxide hydrolysis, dechlorination, ring cleavage, and conjugation. Some of the products may be useful as new investigational drugs or chemical intermediates. PMID:26162670

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

    Science.gov (United States)

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

    2010-08-24

    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.

  20. Effect of some chemical compounds on assimilation of 137Cs by hens

    International Nuclear Information System (INIS)

    Data on the decrease of 137Cs transition to the organism of laying hens after introduction of ferrocyanide and certain minerals into their ration are presented.It is established that introduction of any high capacity substances into gastrointestinal tract decreases 137Cs contact with its wall decreasing its assimilation by organism

  1. The Repurposing of Old Drugs or Unsuccessful Lead Compounds by in Silico Approaches: New Advances and Perspectives.

    Science.gov (United States)

    Martorana, Annamaria; Perricone, Ugo; Lauria, Antonino

    2016-01-01

    Have you a compound in your lab, which was not successful against the designed target, or a drug that is no more attractive? The drug repurposing represents the right way to reconsider them. It can be defined as the modern and rationale approach of the traditional methods adopted in drug discovery, based on the knowledge, insight and luck, alias known as serendipity. This repurposing approach can be applied both in silico and in wet. In this review we report the molecular modeling facilities that can be of huge support in the repurposing of drugs and/or unsuccessful lead compounds. In the last decades, different methods were proposed to help the scientists in drug design and in drug repurposing. The steps strongly depend on the approach applied. It could be a ligand or a structure based method, correlated to the use of specific means. These processes, starting from a compound with potential therapeutic properties and a sizeable number of toxicity passed tests, can successfully speed up the very slow development of a molecule from bench to market. Herein, we discuss the facilities available to date, classifying them by methods and types. We have reported a series of databases, ligand and structure stand-alone software, and of web-based tools, which are free accessible to scientific community. This review does not claim to be exhaustive, but can be of interest to help in drug repurposing through in silico methods, as a valuable tool for the medicinal chemistry community. PMID:26881716

  2. [Biological function of some elements and their compounds. IV. Silicon, silicon acids, silicones].

    Science.gov (United States)

    Puzanowska-Tarasiewicz, Helena; Kuźmicka, Ludmiła; Tarasiewicz, Mirosław

    2009-11-01

    The review is devoted for the occurance, meaning of silicon and their compounds, especially silicon acids and silicones. Silicon participates in biosynthesis of collagen, the basic component of connective tissue. It strengthens and makes the walls of blood vessels more flexible, diminishes capillaries permeability, accelerates healing processes, has a sebostatic activity, strengthens hair and nails. This element has a beneficial effect on phosphorylation of proteins saccharides, and nucleotides. It is also essential for the formation of cytoskeleton and other cellular structures of mechanical or supportive function. Silicon is an initial substrate for obtaining silicones. These are synthetic polymers, in which silicon atoms are bound by oxygen bridges. They are used in almost all kinds of products due to their most convenient physical and chemical properties: moistening and film-forming, giving liquid form increasing solubility. Silicon acids form colloid gel, silica gel, with absorptive abilities, like active carbon. PMID:19999810

  3. Which Is The Best Sandwich Compound? Hexaphenylbenzene Substituted By Sandwich Compounds Bearing Sc, Cr, and Fe.

    Science.gov (United States)

    Ramos, Estrella; Martínez, Ana; Rios, Citlalli; Salcedo, Roberto

    2015-11-25

    The electronic properties of nine different hexaarylbenzene molecules substituted by sandwich compounds have been studied by applying density functional theory. Different structures and the particular electron donor power of these systems have been considered in order to analyze their oxidant capacity, using bis(ciclopentadienyl) scandium, ferrocene, and bis(benzene)chromium as sandwich compounds. Both monometallic and bimetallic combinations are investigated. According to the ionization energies and electron affinities, compounds with Cr are nucleophiles and represent the best electron donors, whereas compounds with Sc are electrophiles and represent the best electron acceptors. The worse electron donor or acceptor is hexakis(4-ferrocenyl phenyl) benzene. This is very significant, as it implies that the very well-known electronic properties of hexakis(4-ferrocenyl phenyl) benzene can be improved by substituting with other metals, such as Sc and Cr. This suggests several possible applications for these compounds. PMID:26528582

  4. Decomposition Process of Alane and Gallane Compounds in Metal-Organic Chemical Vapor Deposition Studied by Surface Photo-Absorption

    Science.gov (United States)

    Yamauchi, Yoshiharu; Kobayashi, Naoki

    1992-09-01

    We used surface photo-absorption (SPA) to study trimethylamine alane (TMAA) and dimethylamine gallane (DMAG) decomposition processes on a substrate surface in metal-organic chemical vapor deposition. The decomposition onset temperatures of these group III hydride sources correspond to the substrate temperature at which the SPA reflectivity starts to increase during the supply of the group III source onto a group V stabilized surface. It was found that TMAA and DMAG start to decompose at about 150°C on an As-stabilized surface, which is much lower than the decomposition onsets of trialkyl Al and Ga compounds. Low temperature photoluminescence spectra exhibit dominant excitionic emissions for GaAs layers grown by DMAG at substrate temperatures above 400°C, indicating that carbon incorporation and the crystal quality deterioration due to incomplete decomposition on surface is much suppressed by using DMAG. A comparison of AlGaAs photoluminescence between layers by TMAA/triethylgallium and triethylaluminum/triethylgallium shows that the band-to-carbon acceptor transition is greatly reduced by using TMAA. TMAA and DMAG were verified to be promising group III sources for low-temperature and high-purity growth with low-carbon incorporation.

  5. Complexation modelling of uranium and other actinides by organic compounds of natural or synthetic origin

    International Nuclear Information System (INIS)

    The future of nuclear wastes raises a lot of questions. Their resolution require an accurate knowledge of the physical, chemical and biological processes which affect the properties of radioelements constituting the wastes. 3 research themes have been approached. The experimental methods used are: neutronic activation analysis, UV-visible spectrophotometry and time-resolved induced laser spectro-fluorimetry. A part of the phenomena has been modelled by ionic strength correction models (as Davies or MSA). The main results have revealed: 1)the bio-sorption capacities of the microorganism (Mycobacterium phlei) for UO22+ and NpO2+ (in conditions where the specific adsorption capacities Qe(UO22+)=60 and Qe(NpO2+)=444 moles cations/g dry biomass 2)the retention capacities, in various leaching conditions, by this bacteria of the ions initially adsorbed 3)the complexation properties of 2 siderophores for the cations UO22+, U4+ and Th4+. The thermodynamical equilibrium constants were determined for one of the siderophore: the pyoverdine A; they were such that KUO22+≤KU4+≤KTh4+ 4)in very acidic media (HCl and HClO4 until 12 M), the behaviour of the acylisoxazolone HPBI (1-phenyl-4-benzoyl-5-isoxazolone) and the value of its acidity thermodynamical constant is such that 0.13≤KATh≤0.32 at 25 degrees Celsius 5)the variations of the fluorescence properties of the uranyl cation in terms of the acidity of the concentrated media (HClO4 and CF3SO3H) in which they are in solution; it seems that a complexation between the uranyl ion and the counter-ions present in solution occur. (O.M.)

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

    Directory of Open Access Journals (Sweden)

    Seraj B

    2007-06-01

    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.

  7. NATURAL POLYACETYLENE COMPOUNDS

    Directory of Open Access Journals (Sweden)

    D. A. Konovalov

    2014-01-01

    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.

  8. Microscopic physical and chemical properties of graphite intercalation compounds

    Energy Technology Data Exchange (ETDEWEB)

    Eklund, P.C.

    1992-08-24

    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.

  9. Polymers containing borane or carborane cage compounds and related applications

    Science.gov (United States)

    Bowen, III, Daniel E.; Eastwood, Eric A.

    2012-06-05

    Polymers comprising residues of borane and/or carborane cage compound monomers having at least one polyalkoxy silyl substituent. Such polymers can further comprise one or more reactive matrices and/or co-monomers covalently bound with the cage compound monomer residues. Methods of making and applications for using such polymers are also disclosed.

  10. Modulation of leptin resistance by food compounds.

    Science.gov (United States)

    Aragonès, Gerard; Ardid-Ruiz, Andrea; Ibars, Maria; Suárez, Manuel; Bladé, Cinta

    2016-08-01

    Leptin is mainly secreted by white adipose tissue and regulates energy homeostasis by inhibiting food intake and stimulating energy expenditure through its action in neuronal circuits in the brain, particularly in the hypothalamus. However, hyperleptinemia coexists with the loss of responsiveness to leptin in common obese conditions. This phenomenon has been defined as leptin resistance and the restoration of leptin sensitivity is considered to be a useful strategy to treat obesity. This review summarizes the existing literature on potentially valuable nutrients and food components to reverse leptin resistance. Notably, several food compounds, such as teasaponins, resveratrol, celastrol, caffeine, and taurine among others, are able to restore the leptin signaling in neurons by overexpressing anorexigenic peptides (proopiomelanocortin) and/or repressing orexigenic peptides (neuropeptide Y/agouti-related peptide), thus decreasing food intake. Additionally, some nutrients, such as vitamins A and D, can improve leptin transport through the blood-brain barrier. Therefore, food components can improve leptin resistance by acting at different levels of the leptin pathway; moreover, some compounds are able to target more than one feature of leptin resistance. However, systematic studies are necessary to define the actual effectiveness of each compound. PMID:26842874

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

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    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.

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

    Science.gov (United States)

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

    2016-11-15

    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. PMID:27283605

  13. Reduced sulfur compound oxidation by Thiobacillus caldus.

    OpenAIRE

    Hallberg, K. B.; Dopson, M; Lindström, E B

    1996-01-01

    The oxidation of reduced inorganic sulfur compounds was studied by using resting cells of the moderate thermophile Thiobacillus caldus strain KU. The oxygen consumption rate and total oxygen consumed were determined for the reduced sulfur compounds thiosulfate, tetrathionate, sulfur, sulfide, and sulfite in the absence and in the presence of inhibitors and uncouplers. The uncouplers 2,4-dinitrophenol and carbonyl cyanide m-chlorophenyl-hydrazone had no affect on the oxidation of thiosulfate, ...

  14. Acute oral toxicity test of chemical compounds in silkworms.

    Science.gov (United States)

    Usui, Kimihito; Nishida, Satoshi; Sugita, Takuya; Ueki, Takuro; Matsumoto, Yasuhiko; Okumura, Hidenobu; Sekimizu, Kazuhisa

    2016-02-01

    This study performed an acute oral toxicity test of 59 compounds in silkworms. These compounds are listed in OECD guidelines as standard substances for a cytotoxicity test, and median lethal dose (LD(50)) werecalculated for each compound. Acute oral LD(50) values in mammals are listed in OECD guidelines and acute oral LD(50) values in silkworms were determined in this study. R(2) for the correlation between LD(50) values in mammals and LD(50) values in silkworms was 0.66. In addition, the acute oral toxicity test in silkworms was performed by two different facilities, and test results from the facilities were highly reproducible. These findings suggest that an acute oral toxicity test in silkworms is a useful way to evaluate the toxicity of compounds in mammals. PMID:26971557

  15. Multipurpose Compound

    Science.gov (United States)

    1983-01-01

    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.

  16. 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

    2005-02-08

    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.

  17. Morphology of uranium compounds

    International Nuclear Information System (INIS)

    Uranium metal is being used as nuclear fuel for Indian Research Reactors. During production of U metal various intermediate compounds of uranium are being processed. Physical, chemical properties of these compounds are important in overall processing rate and conversion determination. As no systematic data on morphology of these compounds were available, study was conducted to record the morphology of various U-compounds which are important in production of ceramic and metallic U-fuel for reactors. Most important intermediates were found to be ammonium diuranate (ADU) and uranium oxide (UO3/UO2). Morphology of these powders controls their flowability required for further material movement through different equipment, surface area required for chemical reactivity of powder, carryover losses occurred during gas solid counter current reaction and tap density required for effective capacity determination. ADU particle basically consists of primary platelets of 250-500 nm width and of 500-1000 nm length. These primary platelets form primary agglomerates. These agglomerates look like woollen balls or balls or cauliflower and primary agglomerates are also connected with each other to form secondary agglomerates. The basic morphology of ADU is maintained in UO3 even after calcination at high temperature. Pores are generated at the surface of platelet of UO3 due to release of gaseous reaction products during calcination. As temperature increases more pores are generated and sintering also starts. Specific surface area of UO3, produced by the calcination of ammonium di-urinate is generally a function of two competing processes: generation of surface area due to generation of pores because of the evolution of gaseous products (NH3, H2O vapour) and the loss of surfaces due to sintering. As a results surface area increases with calcination temperature due to generation of pores and then reduces. It has also been observed that morphology of the compounds are very much processing

  18. Antifoaming effect of chemical compounds in manure biogas reactors

    DEFF Research Database (Denmark)

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

    2013-01-01

    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...... more efficient in reducing foam when added directly into the liquid phase rather than added in the headspace of the reactor....

  19. Ultra-Sensitive Elemental Analysis Using Plasmas 5.Speciation of Arsenic Compounds in Biological Samples by High Performance Liquid Chromatography-Inductively Coupled Plasma Mass Spectrometry System

    Science.gov (United States)

    Kaise, Toshikazu

    Arsenic originating from the lithosphere is widely distributed in the environment. Many arsenicals in the environment are in organic and methylated species. These arsenic compounds in drinking water or food products of marine origin are absorbed in human digestive tracts, metabolized in the human body, and excreted viatheurine. Because arsenic shows varying biological a spects depending on its chemical species, the biological characteristics of arsenic must be determined. It is thought that some metabolic pathways for arsenic and some arsenic circulation exist in aqueous ecosystems. In this paper, the current status of the speciation analysis of arsenic by HPLC/ICP-MS (High Performance Liquid Chromatography-Inductively Coupled Plasma Mass spectrometry) in environmental and biological samples is summarized using recent data.

  20. Model compound vulcanization studied by XANES

    Energy Technology Data Exchange (ETDEWEB)

    Taweepreda, W; Nu-Mard, R [Membrane Science and Technology Research Center, Polymer Science Program, Faculty of Science, Prince of Songkla University, Hat-Yai, Songkhla, 90112 (Thailand); Pattanasiriwisawa, W; Songsiriritthigul, P, E-mail: wirach.t@psu.ac.t [Synchrotron Light Research Institute, 111 University Avenue, Muang, Nakhon Ratchasima 30000 (Thailand)

    2009-11-15

    Squalene has been used as a model compound for the investigation of sulphur crosslink in the vulcanization process. The effects of the accelerator on the crosslink were deduced from the sulfur K-edge absorption spectra. The majority of the crosslinks for the squalene vulcanized with ZDEC or TMTD is likely disulfidic, while that vulcanized with CBS or MBTS is monosulfidic.

  1. Polymers contamination by heavy metal compounds

    Directory of Open Access Journals (Sweden)

    Jovanić Saša

    2002-01-01

    Full Text Available The contamination of important synthetic (surface unmodified polymers by various heavy metal compounds (such as copper, manganese and lead in aqueous medium was investigated in this study. The influence of the pH of the aqueous medium, temperature and metal type on contamination was investigated during a 10 day period. It was found that increasing pH contributed to higher polymer contamination (at higher pH 100 times for copper and up to 400 times for lead, as well as contact with easily penetrable substances. Increasing temperature decreased contamination by the metal compound for PELD and PET which was not the case for PEHD and PR.

  2. Phenolic Molding Compounds

    Science.gov (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.

  3. 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

    International Nuclear Information System (INIS)

    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. Ca2+ 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 Ca2+ uptake and suppressed the Ca2+-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 Ca2+ 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 tetracyclines protect by

  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: JJLemasters@musc.edu [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)

    2013-11-15

    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. Fe organoiron compounds. Pt. B11

    International Nuclear Information System (INIS)

    The chapter of compounds with ligands bonded by five carbon atoms deals with one 5L ligand, one 5L ligands and additional 1L ligands. In this chapter, there are different type compounds or complexes with iron containing carbonyl nitroxyl. The chapter of compounds with two CO ligands present the organoiron compounds with halide, where we find chemical properties, physical properties, analysis, adducts formation with halogen. In the last chapters, different compound with oxygen, nitrogen and their mechanism is discussed. (AB)

  6. 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.

    Science.gov (United States)

    Schwartz, Justin; Holmuhamedov, Ekhson; Zhang, Xun; Lovelace, Gregory L; Smith, Charles D; Lemasters, John J

    2013-11-15

    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 50μM of each tetracycline-derived compound 20 min prior to exposure to 500μM iodoacetic acid plus 1mM KCN (chemical hypoxia). In other experiments, hepatocytes were incubated in anoxic Krebs-Ringer-HEPES buffer at pH6.2 for 4h prior to reoxygenation at pH7.4 (simulated I/R). Tetracycline-derived compounds were added 20 min prior to reperfusion. Ca(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(2+) uptake and suppressed the Ca(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(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. PMID:24012766

  7. Chemical Compounds Recovery in Carboxymethyl Cellulose Wastewater Treatment

    Directory of Open Access Journals (Sweden)

    P.-H. Rao

    2015-05-01

    Full Text Available Carboxymethyl cellulose (CMC is a kind of cellulose ether widely used in industrial production. CMC wastewater usually have high chemical oxygen demand (COD and salinity (>10 %, which result from organic and inorganic by-products during CMC production. It is significant that the wastewater is pretreated to decrease salinity and recover valuable organics before biochemical methods are employed. In this paper, distillation-extraction method was used to pretreat CMC wastewater and recover valuable chemical compounds from wastewater (Fig. 1. Initial pH of CMC wastewater was adjusted to different values (6.5, 8.5, 9.5, 10.5, 12.0 before distillation to study the effect of pH on by-products in wastewater. By-products obtained from CMC wastewater were extracted and characterized by NMR, XRD and TGA. Distillate obtained from distillation of wastewater was treated using biological method, i.e., upflow anaerobic sludge blanket (UASB-contact oxidation process. Domestic sewage and flushing water from manufacturing shop was added into distillate to decrease initial COD and increase nutrients such as N, P, K. Experimental results showed that by-products extracted from CMC wastewater mainly include ethoxyacetic acid and NaCl, which were confirmed by NMR and XRD (Fig. 2. TGA results of by-products indicated that the content of NaCl in inorganic by-products reached 96 %. Increasing initial pH value of CMC wastewater might significantly raise the purity of ethoxyacetic acid in organic by-products. UASB-contact oxidation process showed a good resistance to shock loading. Results of 45-day continuous operation revealed that CODCr of final effluent might be controlled below 500 mg l−1 and meet Shanghai Industrial Wastewater Discharge Standard (CODCr −1, which indicated that the treatment process in this study was appropriate to treat distillate of wastewater from CMC production industry.

  8. Identification of chemical compounds present in different fractions of Annona reticulata L. leaf by using GC-MS.

    Science.gov (United States)

    Rout, Soumya P; Kar, Durga M

    2014-01-01

    GC-MS analysis of fractions prepared from hydro-alcoholic extract of Annona reticulata Linn (Family Annonaceae) leaf revealed the presence of 9,10-dimethyltricyclo[4.2.1.1(2,5)]decane-9,10-diol; 4-(1,5-dihydroxy-2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one; 3,7-dimethyl-6-nonen-1-ol acetate; 9-octadecenamide,(Z)-; glycerine; D-glucose,6-O-α-D-galactopyranosyl-; desulphosinigrin and α-methyl-D-mannopyranoside as few of the major compounds in different fractions. The presence of these compounds in the plant has been identified for the first time. PMID:25050939

  9. Determination of the K absorption edge energy of Ho in element and its compounds using the bremsstrahlung technique

    Science.gov (United States)

    Niranjana, K. M.; Badiger, N. M.

    2013-05-01

    The K shell binding energies of Ho in element and in compounds Ho2O3 and HoF3 have been measured for the first time by adopting a novel method. The method involves a weak beta source, an external bremsstrahlung (EB) converter, element and compound targets and a high-resolution HPGe detector coupled to a 16K multichannel analyser. A spectrum of continuous EB photons, produced by the interaction of beta particles from a 90Sr-90Y radioactive source with an iron foil, is allowed to pass through the element and compound targets of Ho. The spectrum of transmitted EB photons is measured with a high-resolution HPGe detector spectrometer. The transmitted spectrum shows a sudden drop in intensity at K shell binding energy of the target. Such a sudden drop, which is essentially due to the onset of the K shell photoelectric effect, has been used to determine the K shell binding energy of Ho in element. The K shell binding energies of Ho in Ho2O3 and HoF3 compounds have also been determined using the same technique. From these data, the chemical shift in the K shell binding energy has been measured. It is found to be positive for Ho2O3 and negative for HoF3, indicating the dependence of the chemical shift on the crystal structure.

  10. Automated microwave double resonance spectroscopy: A tool to identify and characterize chemical compounds

    Science.gov (United States)

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

    2016-03-01

    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 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.

  11. Automated microwave double resonance spectroscopy: A tool to identify and characterize chemical compounds.

    Science.gov (United States)

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

    2016-03-28

    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 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. PMID:27036441

  12. Determination of Chemical Compounds Generated from Second-generation E-cigarettes Using a Sorbent Cartridge Followed by a Two-step Elution Method.

    Science.gov (United States)

    Uchiyama, Shigehisa; Senoo, Yui; Hayashida, Hideki; Inaba, Yohei; Nakagome, Hideki; Kunugita, Naoki

    2016-01-01

    We developed an analytical method for analyzing electronic cigarette (E-cigarette) smoke, and measured the carbonyl compounds and volatile organic compounds generated by 10 brands of second-generation E-cigarettes. A glass filter (Cambridge filter pad) for particulate matter and a solid sorbent tube packed with Carboxen-572 for gaseous compounds were used to collect E-cigarette smoke. These were then analyzed using a two-step elution method with carbon disulfide and methanol, followed by high-performance liquid chromatography (HPLC) and gas chromatography mass spectrometry (GC/MS). Formaldehyde (FA), acetaldehyde (AA), acetone (AC), acrolein (ACR), propanal (PA), acetol (AT), glyoxal (GO), and methyl glyoxal (MGO) were detected by HPLC in some E-cigarettes. Propylene glycol (PG), glycerol (GLY), and some esters were detected by GC/MS. GO and MGO exist mainly as particulate matter. AA, AC, ACR, PA, and AT exist mainly as gaseous compounds. FA exists as both particulate matter and gaseous compounds. These carbonyl compounds have carbon numbers C1 - C3. The main components of E-liquid are PG (C3) and GLY (C3). Therefore, the oxidation of liquids, such as PG and GLY in E-cigarettes upon incidental contact with the heating element in E-cigarette, is suggested as being a possible cause for carbonyl generation. When the puff number exceeds a critical point, carbonyl generation rapidly increases and then remains constant. The results of this study are now being used to determine the following E-cigarette smoking protocol: puff volume, 55 mL; puff duration, 2 s; and puff number, 30. E-cigarette analysis revealed very large variation in carbonyl concentration among not only different brands, but also different samples of the same product. Typical distributions of carbonyl concentration were not observed in any of the E-cigarettes tested, and the mean values greatly differed from median values. PMID:27169655

  13. 3D numerical simulation of the transport of chemical signature compounds from buried landmines

    Science.gov (United States)

    Irrazabal, Maik; Borrero, Ernesto; Briano, Julio G.; Castro, Miguel; Hernandez, Samuel P.

    2005-06-01

    The transport of the chemical signature compounds from buried landmines in a three-dimensional (3D) array has been numerically modeled using the finite-volume technique. Compounds such as trinitrotoluene, dinitrotoluene, and their degradation products, are semi volatile and somewhat soluble in water. Furthermore, they can strongly adsorb to the soil and undergo chemical and biological degradation. Consequently, the spatial and temporal concentration distributions of such chemicals depend on the mobility of the water and gaseous phases, their molecular and mechanical diffusion, adsorption characteristics, soil water content, compaction, and environmental factors. A 3D framework is required since two-dimensional (2D) symmetry may easily fade due to terrain topography: non-flat surfaces, soil heterogeneity, or underground fractures. The spatial and temporal distribution of the chemical-signature-compounds, in an inclined grid has been obtained. The fact that the chemicals may migrate horizontally, giving higher surface concentrations at positions not directly on top of the objects, emphasizes the need for understanding the transport mechanism when a chemical detector is used. Deformation in the concentration contours after rainfall is observed in the inclined surface and is attributed to both: the advective flux, and to the water flux at the surface caused by the slope. The analysis of the displacements in the position of the maximum concentrations at the surface, respect to the actual location of the mine, in an inclined system, is presented.

  14. Primary Cancer Prevention by Green Tea, and Tertiary Cancer Prevention by the Combination of Green Tea Catechins and Anticancer Compounds

    OpenAIRE

    Fujiki, Hirota; Sueoka, Eisaburo; Watanabe, Tatsuro; Suganuma, Masami

    2015-01-01

    Green tea is a daily beverage, a non-oxidized non-fermented product containing at least four green tea catechins. Considering our first results when repeated applications of (-)-epigallocatechin gallate (EGCG) prevented tumor promotion in mouse skin, we have continued to look at green tea as a possible cancer preventive agent. 1) The 10-year prospective cohort study by Drs. K. Nakachi and K. Imai revealed that drinking 10 Japanese-size cups (120 mL/cup) of green tea per day delayed cancer ons...

  15. 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

    2003-01-01

    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.

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

    Indian Academy of Sciences (India)

    Ram Seshadri

    2001-10-01

    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.

  17. Potent antifouling compounds produced by marine Streptomyces

    KAUST Repository

    Xu, Ying

    2010-02-01

    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.

  18. Radiation induced chemical changes of phenolic compounds in strawberries

    International Nuclear Information System (INIS)

    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

  19. Grape Seed Oil Compounds: Biological and Chemical Actions for Health.

    Science.gov (United States)

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

    2016-01-01

    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

  20. Grape Seed Oil Compounds: Biological and Chemical Actions for Health

    Science.gov (United States)

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

    2016-01-01

    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

  1. Chemical bonding and electronic structure of fullerene-based compounds

    International Nuclear Information System (INIS)

    This talk will focus on the nature of bonding of fullerenes with other materials as demonstrated by synchrotron radiation and x-ray photoemission. Adsorption of C60 on metallic and semiconducting substrates occurs via charge transfer from the substrate to a LUMO-derived resonance, resulting in Fermi level alignment and dipole formation. Bonding of metal atoms to C60 depends on the metal work function and bulk cohesive energy. Evaporation of high cohesive energy materials onto a fullerene substrate results in metal cluster nucleation and limited C60 disruption for transition metals. Low cohesive energy metals form compounds with a degree of ionic character related to the metal work function. Photoemission results show the formation of ionic K-fulleride compounds while greater hybridization is observed for Ca-rich fullerides. Finally the electronic structure of fluorinated and hydrogenated fullerenes demonstrate changes in states derived from C60 π bonds due to reaction of dangling bonds

  2. Hydrogen atom donor compounds as contrast enhancers for black-and-white photothermographic and thermographic elements

    Science.gov (United States)

    Harring, Lori S.; Simpson, Sharon M.; Sansbury, Francis H.

    1997-01-01

    Hydrogen atom donor compounds are useful as contrast enhancers when used in combination with (i) hindered phenol developers, and (ii) trityl hydrazide and/or formyl-phenyl hydrazine co-developers, to produce ultra-high contrast black-and-white photothermographic and thermographic elements. The photothermographic and thermographic elements may be used as a photomask in a process where there is a subsequent exposure of an ultraviolet or short wavelength visible radiation-sensitive imageable medium.

  3. Degradation of air polluted by organic compounds

    International Nuclear Information System (INIS)

    According to the Mexican standard NOM-010-STPS-1994 it has been established concentrations of maximum permissible levels in workable air for styrene in the range 420-1710 mg/m3 and for xylene between 218-870 mg/m3. In this work it is studied a biological treatment (bio filtration) for air polluted by xylene and styrene where the microorganisms are adhered at synthetic fiber, these degrade to the organic compounds that across in gaseous state and they are mineralized toward CO2 and H2O. The characteristics of temperature, p H, concentration of organic compound and mineral parameters, as well as, the biomass quantity have been optimized for that bio filters efficiency were greater than those reported in other works. (Author)

  4. Identification of Chemical Compounds from the Ethanolic Extract of the Bark of Bauhinia tomentosa L. By GC-MS Analysis

    OpenAIRE

    Gopalakrishnan S; Vadivel E

    2016-01-01

    The bark of Bauhinia tomentosa L. is used wildly used for the treatment of varies ailments such as inflammation, wound, dysentery, skin diseases and for microbial infections. In the present study the ethanolic extract of the bark of Bauhinia tomentosa L. has been subjected to Gas Chromatography-Mass Spectrometry (GC-MS) analysis, while the mass spectra of the compounds found in the extract was matched with the National Institute of Standards and Technology (NIST) library. GC-MS analysis revea...

  5. Inductively coupled plasma-mass spectrometry for elemental analysis and isotope ratio determinations in individual organic compounds separated by gas chromatography

    International Nuclear Information System (INIS)

    A gas chromatograph (GC) with a packed column was interfaced to an inductively coupled plasma-mass spectrometer (ICP-MS) to yield atomic mass spectra from volatile organic compounds. Atomization of injected compounds was nearly complete and independent of molecular structure, so that elemental ratios could be determined. Detection limits were in the range 0.001 to 400 ng s-1, depending on the ionization energy of the element and its abundance in the background spectrum. The relative standard deviation of measured isotope ratios varied from 0.4% for Br (i.e., a ratio close to unity) to 18% for N (a very large ratio). Thus, GC-ICP-MS provides elemental and isotope ratio information that is complementary to the molecular information derived from GC-MS with conventional ionization methods

  6. Inductively coupled plasma-mass spectrometry for elemental analysis and isotope ratio determinations in individual organic compounds separated by gas chromatography

    Energy Technology Data Exchange (ETDEWEB)

    Chong, N.S.; Houk, R.S.

    1987-01-01

    A gas chromatograph (GC) with a packed column was interfaced to an inductively coupled plasma-mass spectrometer (ICP-MS) to yield atomic mass spectra from volatile organic compounds. Atomization of injected compounds was nearly complete and independent of molecular structure, so that elemental ratios could be determined. Detection limits were in the range 0.001 to 400 ng s/sup -1/, depending on the ionization energy of the element and its abundance in the background spectrum. The relative standard deviation of measured isotope ratios varied from 0.4% for Br (i.e., a ratio close to unity) to 18% for N (a very large ratio). Thus, GC-ICP-MS provides elemental and isotope ratio information that is complementary to the molecular information derived from GC-MS with conventional ionization methods.

  7. NATURAL POLYACETYLENE COMPOUNDS

    OpenAIRE

    D. A. Konovalov

    2014-01-01

    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 activ...

  8. f-element compound synthesis employing powerful halogenating agents

    International Nuclear Information System (INIS)

    This paper reports that conventional halogenation reactions involving f elements typically employ high-temperature conditions. Recent synthetic techniques use halogenation agents that are either inherently reactive or have been activated by physical methods such as photolysis. These techniques allow lower temperature syntheses. Consequently, they have significant advantages with respect to safety, material compatibility, and accountability, as well as providing routes to thermally unstable materials

  9. New effective chemically synthesized anti-smallpox compound NIOCH-14.

    Science.gov (United States)

    Mazurkov, Oleg Yu; Kabanov, Alexey S; Shishkina, Larisa N; Sergeev, Alexander A; Skarnovich, Maksim O; Bormotov, Nikolay I; Skarnovich, Maria A; Ovchinnikova, Alena S; Titova, Ksenya A; Galahova, Darya O; Bulychev, Leonid E; Sergeev, Artemiy A; Taranov, Oleg S; Selivanov, Boris A; Tikhonov, Alexey Ya; Zavjalov, Evgenii L; Agafonov, Alexander P; Sergeev, Alexander N

    2016-05-01

    Antiviral activity of the new chemically synthesized compound NIOCH-14 (a derivative of tricyclodicarboxylic acid) in comparison with ST-246 (the condensed derivative of pyrroledione) was observed in experiments in vitro and in vivo using orthopoxviruses including highly pathogenic ones. After oral administration of NIOCH-14 to outbred ICR mice infected intranasally with 100 % lethal dose of ectromelia virus, it was shown that 50 % effective doses of NIOCH-14 and ST-246 did not significantly differ. The 'therapeutic window' varied from 1 day before infection to 6 days post-infection (p.i.) to achieve 100-60 % survival rate. The administration of NIOCH-14 and ST-246 to mice resulted in a significant reduction of ectromelia virus titres in organs examined as compared with the control and also reduced pathological changes in the lungs 6 days p.i. Oral administration of NIOCH-14 and ST-246 to ICR mice and marmots challenged with monkeypox virus as compared with the control resulted in a significant reduction of virus production in the lungs and the proportion of infected mice 7 days p.i. as well as the absence of disease in marmots. Significantly lower proportions of infected mice and virus production levels in the lungs as compared with the control were demonstrated in experiments after oral administration of NIOCH-14 and ST-246 to ICR mice and immunodeficient SCID mice challenged with variola virus 3 and 4 days p.i., respectively. The results obtained suggest good prospects for further study of the chemical compound NIOCH-14 to create a new smallpox drug on its basis. PMID:26861777

  10. Biological and chemical determination of dioxin-like compounds in sediments by means of a sediment triad approach in the catchment area of the river Neckar.

    Science.gov (United States)

    Hollert, Ner; Dürr, Matthias; Olsman, Helena; Halldin, Krister; van Bavel, E; Brack, Werner; Tysklind, Mats; Engwall, Magnus; Braunbeck, Thomas

    2002-10-01

    To evaluate the sediment quality of selected sites in the catchment area of the River Neckar, an integrative assessment approach was used to assess the ecological hazard potential of dioxin-like sediment compounds. The approach is based on 7-ethoxyresorufin-O-deethylase (EROD) induction in embryonic chicken liver culture and comprehensive chemical analyses of polycyclic aromatic hydrocarbons (priority PAHs according to the US Environmental Protection Agency). The majority of the sediment extracts exhibited high potencies as EROD-inducers. In one sediment sample, which was influenced by a sewage treatment plant, a very high concentration of 930 ng bioassay 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) equivalents (bio-TEQs )/g organic carbon could be determined. However, in none of the samples, more than 6% of the EROD-inducing potency could be explained by the PAHs analyzed chemically. Thus, non-analyzed compounds with EROD-inducing potency were present in the extracts. A fractionation of sediment samples according to pH allowed to localize the major part of EROD-inducing compounds in the neutral fractions. However, a significant portion of the EROD induction could also be explained by the acidic fractions. Following the concept of the Sediment Quality Triad according to Chapman, in situ alterations of macrozoobenthos were examined. A comparison of the results predicted by the EROD assay and chemical analyses with alterations in situ, as measured by means of the saprobic index and the ecotoxicological index according to Carmargo, revealed a high ecological relevance of the results of bioassays and chemical analyses for major sites. PMID:12463678

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

    OpenAIRE

    Ramos, Patrícia Alexandra Bogango

    2015-01-01

    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...

  12. Surfacing of drawplates by compound alloys

    Energy Technology Data Exchange (ETDEWEB)

    Myshko, Y.D.; Gladchenko, A.N.; Gonchak, N.E.; Matkovskii, N.V.; Nechiporenko, V.G.

    1984-01-01

    Hard alloy sleeves fixed by soldering them with silver solder to drawplates of pelletizing heads in machinery used for processing plastic materials does not provide the required strength. A technology for surfacing the drawplates with wear-resistant alloys type VK8+MNMts by thermal impregnation has been developed. The strength of the compound alloy tested depends on the wetting of the solid phase by the matrix alloy-binder. The systems studied possessed high wettability and a stable bond between the phases. Surfaces drawplates have been successfully tested.

  13. 8. International conference of solid compounds of transition elements. Extended abstracts

    International Nuclear Information System (INIS)

    32 oral contributions and 126 posters on transition elements compounds and alloys are presented by Extended Abstracts; 86 thereof are of INIS relevance. Topics treated are mainly phase diagrams, crystal structure, structural chemistry and physical properties, e.g. conductivity, magnetism and superconductivity. (G.Q.)

  14. Development of Prediction Models for the Reactivity of Organic Compounds with Ozone in Aqueous Solution by Quantum Chemical Calculations: The Role of Delocalized and Localized Molecular Orbitals.

    Science.gov (United States)

    Lee, Minju; Zimmermann-Steffens, Saskia G; Arey, J Samuel; Fenner, Kathrin; von Gunten, Urs

    2015-08-18

    Second-order rate constants (kO3) for the reaction of ozone with micropollutants are essential parameters for the assessment of micropollutant elimination efficiency during ozonation in water and wastewater treatment. Prediction models for kO3 were developed for aromatic compounds, olefins, and amines by quantum chemical molecular orbital calculations employing ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods. The kO3 values for aromatic compounds correlated well with the energy of a delocalized molecular orbital first appearing on an aromatic ring (i.e., the highest occupied molecular orbital (HOMO) or HOMO-n (n ≥ 0) when the HOMO is not located on the aromatic ring); the number of compounds tested (N) was 112, and the correlation coefficient (R(2)) values were 0.82-1.00. The kO3 values for olefins and amines correlated well with the energy of a localized molecular orbital (i.e., the natural bond orbital (NBO)) energy of the carbon-carbon π bond of olefins (N = 45, R(2) values of 0.82-0.85) and the NBO energy of the nitrogen lone-pair electrons of amines (N = 59, R(2) values of 0.81-0.83), respectively. Considering the performance of the kO3 prediction model and the computational costs, the HF/6-31G method is recommended for all aromatic groups and olefins investigated herein, whereas the HF/MIDI!, HF/6-31G*, or HF/6-311++G** methods are recommended for amines. Based on their mean absolute errors, the above models could predict kO3 within a factor of 4, on average, relative to the experimentally determined values. Overall, good correlations were also observed (R(2) values of 0.77-0.96) between kO3 predictions by quantum molecular orbital descriptors in this study and by the Hammett (σ) and Taft (σ*) constants from previously developed quantitative structure-activity relationship (QSAR) models. Hence, the quantum molecular orbital descriptors are an alternative to σ and σ*-values in QSAR applications and can also be utilized to

  15. Carbon compounds in the atmosphere and their chemical reactions

    OpenAIRE

    Martišová, Petra

    2013-01-01

    The essay dissert on compounds of carbon in the atmosphere and its reaction. The most important are carbon dioxide, carbon monoxide and methane. Included among important compounds of carbon are volatile organic substances, polycyclic aromatic hydrocarbon and dioxin. Carbon dioxide and methane representing greenhouse gases have also indispensable meaning. As they, together with water vapour, nitrogen monoxide and other gases are causing the major part of greenhouse effect. Primarily because of...

  16. Mercury compounds characterization by thermal desorption

    OpenAIRE

    Rumayor Villamil, Marta; Díaz Somoano, Mercedes; López Antón, María Antonia; Martínez Tarazona, María Rosa

    2013-01-01

    [EN] The ability to accurately determine metal mercury content and identify different mercury species in solid samples is essential for developing remediation and control strategies. The aim of the present study is to characterize mercury compounds based on thermal desorption. For this purpose a series of samples was prepared and the operational parameters—heating velocity, carrier gas—were optimized. Fifteen commercial mercury compounds were analyzed for use as fingerprints. The results of t...

  17. 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

    2008-01-01

    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.

  18. Polymers contamination by heavy metal compounds

    OpenAIRE

    Jovanić Saša; Stoiljković Dragoslav M.; Popović Ivanka G.

    2002-01-01

    The contamination of important synthetic (surface unmodified) polymers by various heavy metal compounds (such as copper, manganese and lead) in aqueous medium was investigated in this study. The influence of the pH of the aqueous medium, temperature and metal type on contamination was investigated during a 10 day period. It was found that increasing pH contributed to higher polymer contamination (at higher pH 100 times for copper and up to 400 times for lead), as well as contact with easily p...

  19. Volatile organic compounds treatment by compact chemical scrubbing:scrubbing solution recycling by advanced oxidation O3/H2O2.

    OpenAIRE

    Biard, Pierre-François; Couvert, Annabelle; Renner, Christophe; Levasseur, Jean-Pierre

    2011-01-01

    National audience This study focuses on Volatile Organic Compounds (VOC) treatment in a compact chemical scrubber composed of a structured packing operating at co-current and high gas superficial velocity (> 10 m.s-1). The scrubbing liquid is composed of ozone and hydrogen peroxide to generate very reactive hydroxyl radicals. Results demonstrate a high mineralisation rate of the transferred VOC, even with low oxidant concentrations. Therefore, the scrubbing liquid can be recycled and recir...

  20. 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

    2005-09-01

    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.

  1. Chemical compounds and pharmacological effects of Rabdosia excisa

    Institute of Scientific and Technical Information of China (English)

    PANG Jinsong; YU Qian; LIU Bao

    2007-01-01

    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.

  2. Machine learning of molecular electronic properties in chemical compound space

    International Nuclear Information System (INIS)

    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 model, trained on a database of 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 machine learning model is based on a deep multi-task artificial neural network, exploiting the underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules, the accuracy of such a ‘quantum machine’ is similar, and sometimes superior, to modern quantum-chemical methods—at negligible computational cost. (paper)

  3. Identification of chemical compounds of Nardostachys Jatamansi essence available in Iran

    Directory of Open Access Journals (Sweden)

    Ghassemi-Dehkordi Nasrolah

    2014-04-01

    Full Text Available Introduction: With regard to using drugs with plant origin and with the aim of suitable use of these types of drugs and preventing them to be abused, it is necessary to determine the standards of these plants. The aim of the present study was to identify and study chemical compounds of Nardostachys Jatamansi essence in Iran and define monograph of this plant for the Iranian plant pharmacopeia. Methods: In an experimental study the Nardostachys Jatamansi specimen was prepared from the market in Iran. The essence of the plant was prepared by the hydro-distillation in Clevenger apparatus. Essence was obtained as a greenish yellow oil layer with the 0.07 % yield. The essence compounds were identified quantitatively by Gas Chromatography-Mass Spectroscopy (GC/MS method. Results: Totally, 29 compounds were identified in Nardostachys Jatamansi essence. The retention indexes (RI were only similar with overall standard values in two compounds like mesitylene and P-cymene. In this line the RI values about three compounds of valerenic acid, palmitic acid, and valerenyl isovalerate were determined significantly higher than standard values of RI. Conclusion: The essence prepared from the Nardostachys Jatamansi plant in Iran was different in terms of some compounds and components including valerenic acid, palmitic acid, and valerenyl isovalerate and so it is necessary to identify and register quality and quantity characteristics of compounds available in this plat in the Iranian medicinal plants pharmacopeia.

  4. Toxicologically important trace elements and organic compounds investigated in size-fractionated urban particulate matter collected near the Prague highway

    International Nuclear Information System (INIS)

    Urban particulate matter was collected in the most exposed area of Prague, near a busy highway, in order to provide petrographic and chemical characterization useful for health impact assessment in that locality or other applications. Samples were collected from filters of the air conditioning system in two years, 2009 and 2010, and sieved into four grain-size fractions: 0.507–0.119 mm, 0.119–0.063 mm, 3 extracted solutions. A composition of inorganic and carbonaceous particles of natural and anthropogenic origin and their morphology were studied by optical and electron microscopy. Organic solvent extracts of the samples were analyzed using gas chromatography to compare the organic compound distribution in fractions. Only slight differences between 2009 and 2010 years are visible. The relatively high extractable part of most investigated elements confirms mobility and potential availability to organisms. The changes can be recognized in the petrographic and organic composition in samples from both years, which were likely the result of various inputs of source materials. Specific organic marker compounds indicate contribution from fossil fuels, plant materials and bacteria. -- Highlights: ► Uncommon urban particulate matter collected near the highway in years 2009 and 2010 was deeply characterized. ► Harmful organic compounds and toxic analytes were tested in grain-size fractions and completed with electron microscopy studies. ► Very similar concentration levels were found in elemental composition in samples from two years. ► Petrographic and organic compositions were different in both samples. ► Relatively high mobility of selected analytes was found in 2M HNO3 extracted solutions.

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

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    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.

  6. Method for purifying bidentate organophosphorus compounds

    Science.gov (United States)

    Schulz, Wallace W.

    1977-01-01

    Bidentate organophosphorus compounds useful for extracting actinide elements from acidic nuclear waste solutions are purified of undesirable acidic impurities by contacting the compounds with ethylene glycol which preferentially extracts the impurities found in technical grade bidentate compounds.

  7. Chemical stabilization of metals in mine wastes by transformed red mud and other iron compounds: laboratory tests.

    Science.gov (United States)

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

    2014-01-01

    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. PMID:25244134

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

    DEFF Research Database (Denmark)

    Christensen, Leif Højslet; Rasmussen, Leif W.

    1985-01-01

    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 and...

  9. Finite element analysis and simulation of rheological properties of bulk molding compound (BMC)

    Science.gov (United States)

    Ergin, M. Fatih; Aydin, Ismail

    2013-12-01

    Bulk molding compound (BMC) is one of the important composite materials with various engineering applications. BMC is a thermoset plastic resin blend of various inert fillers, fiber reinforcements, catalysts, stabilizers and pigments that form a viscous, molding compound. Depending on the end-use application, bulk molding compounds are formulated to achieve close dimensional control, flame and scratch resistance, electrical insulation, corrosion and stain resistance, superior mechanical properties, low shrink and color stability. Its excellent flow characteristics, dielectric properties, and flame resistance make this thermoset material well-suited to a wide variety of applications requiring precision in detail and dimensions as well as high performance. When a BMC is used for these purposes, the rheological behavior and properties of the BMC is the main concern. In this paper, finite element analysis of rheological properties of bulk molding composite material was studied. For this purpose, standard samples of composite material were obtained by means of uniaxial hot pressing. 3 point flexural tests were then carried out by using a universal testing machine. Finite element analyses were then performed with defined material properties within a specific constitutive material behavior. Experimental and numerical results were then compared. Good correlation between the numerical simulation and the experimental results was obtained. It was expected with this study that effects of various process parameters and boundary conditions on the rheological behavior of bulk molding compounds could be determined by means of numerical analysis without detailed experimental work.

  10. Characterization of Sulfur Compounds in MTBE

    OpenAIRE

    Mingqing Wu; Chunyan Chang; Tao Li; Jian Zhou; Liping Zhao

    2015-01-01

    A study is carried out on chemical constitution of sulfur compounds in MTBE and their formation mechanisms. These sulfur compounds are classified into three types: common sulfur compounds, newly formed sulfur compounds, and high boiling sulfur compounds. Common sulfur compounds which include mercaptans, low molecule sulfides and disulfides, are directly from C4, one of the stocks for production of MTBE. The newly formed sulfur compounds, with one sulfur atom and five or more total carbon atom...

  11. Compounding in synthetic aperture imaging.

    Science.gov (United States)

    Hansen, Jens Munk; Jensen, Jørgen Arendt

    2012-09-01

    A method for obtaining compound images using synthetic aperture data is investigated using a convex array transducer. The new approach allows spatial compounding to be performed for any number of angles without reducing the frame rate or temporal resolution. This important feature is an intrinsic property of how the compound images are constructed using synthetic aperture data and an improvement compared with how spatial compounding is obtained using conventional methods. The synthetic aperture compound images are created by exploiting the linearity of delay-and-sum beamformation for data collected from multiple spherical emissions to synthesize multiple transmit and receive apertures, corresponding to imaging the tissue from multiple directions. The many images are added incoherently, to produce a single compound image. Using a 192-element, 3.5-MHz, λ-pitch transducer, it is demonstrated from tissue-phantom measurements that the speckle is reduced and the contrast resolution improved when applying synthetic aperture compound imaging. At a depth of 4 cm, the size of the synthesized apertures is optimized for lesion detection based on the speckle information density. This is a performance measure for tissue contrast resolution which quantifies the tradeoff between resolution loss and speckle reduction. The speckle information density is improved by 25% when comparing synthetic aperture compounding to a similar setup for compounding using dynamic receive focusing. The cystic resolution and clutter levels are measured using a wire phantom setup and compared with conventional application of the array, as well as to synthetic aperture imaging without compounding. If the full aperture is used for synthetic aperture compounding, the cystic resolution is improved by 41% compared with conventional imaging, and is at least as good as what can be obtained using synthetic aperture imaging without compounding. PMID:23007781

  12. FAF-Drugs3: a web server for compound property calculation and chemical library design.

    Science.gov (United States)

    Lagorce, David; Sperandio, Olivier; Baell, Jonathan B; Miteva, Maria A; Villoutreix, Bruno O

    2015-07-01

    Drug attrition late in preclinical or clinical development is a serious economic problem in the field of drug discovery. These problems can be linked, in part, to the quality of the compound collections used during the hit generation stage and to the selection of compounds undergoing optimization. Here, we present FAF-Drugs3, a web server that can be used for drug discovery and chemical biology projects to help in preparing compound libraries and to assist decision-making during the hit selection/lead optimization phase. Since it was first described in 2006, FAF-Drugs has been significantly modified. The tool now applies an enhanced structure curation procedure, can filter or analyze molecules with user-defined or eight predefined physicochemical filters as well as with several simple ADMET (absorption, distribution, metabolism, excretion and toxicity) rules. In addition, compounds can be filtered using an updated list of 154 hand-curated structural alerts while Pan Assay Interference compounds (PAINS) and other, generally unwanted groups are also investigated. FAF-Drugs3 offers access to user-friendly html result pages and the possibility to download all computed data. The server requires as input an SDF file of the compounds; it is open to all users and can be accessed without registration at http://fafdrugs3.mti.univ-paris-diderot.fr. PMID:25883137

  13. ANALYSIS OF MACRO AND MICROELEMENTS IN TEETH, SALIVA, AND BLOOD OF WORKERS IN FERGANA CHEMICAL PLANT OF FURAN COMPOUNDS

    Directory of Open Access Journals (Sweden)

    Sunnatillo Gaffarov

    2014-11-01

    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.

  14. Volatile Organic Compounds (VOCs)

    Science.gov (United States)

    ... Organic Compounds' Impact on Indoor Air Quality Volatile Organic Compounds' Impact on Indoor Air Quality On this page: ... Exposure Standards or Guidelines Additional Resources Introduction Volatile organic compounds (VOCs) are emitted as gases from certain solids ...

  15. Comparative Studies of Chemical Effects following Nuclear Reactions and Transformations on Metal Organic Phenyl Compounds

    International Nuclear Information System (INIS)

    A study of the chemical effects created by the energetic recoil atoms of nuclear reactions in solids and liquids was made on the basis of a broad comparison of the products formed by (n, γ) and (n, 2n) processes in the metalphenyl compounds of germanium, tin, lead, arsenic and antimony. In addition, the radioactive recoil products formed after the K-capture process on Ge68 - tetraphenyl are compared with the results from the (n, γ) -process on Ga-triphenyl and the (n,p) process on Ge-tetra phenyl. Finally, the studies include the β- transition on Ge77-tetraphenyl to As77. Applying different separation methods, e.g. adsorption chromatography on alumina, ion exchange and electrophoresis, the various radioactive recoil products were separated and the individual yields determined. It was found that in nuclear reactions the compounds of the mentioned metals having identical ligands formed practically the same classes of recoil products. The yield distribution however reveals characteristic alterations between the (n, γ) and (n, 2n) reaction. Only a small influence on the yields is perceptible when irradiations are performed in liquids and solutions. The large differences found for the new compounds formed by nuclear transformations are striking, not only in the kind of typical products but also in their percentage yields. Thus, several recoil products of Ge and Ga with metalorganic character were found by nuclear reactions on Ge-tetraphenyl that could not be detected at all by the K-capture process on Ge68-tetraphenyl. The β- decay on Ge77-tetraphenyl produces practically the same chemical compounds as were observed by nuclear reactions. However, a remarkable increase in the portion of the labelled parent molecules (retention) is typical for the β- transition. The results are discussed on the basis of theoretical considerations of the amount of kinetic energy transferred to the reacting molecule by the nuclear recoil and the resulting excitation. The hypothesis is

  16. Shape Evolution of the Compound Nucleus in the Superheavy Element Synthesis Reaction via the BUU Model

    Institute of Scientific and Technical Information of China (English)

    WEI Liang; LIU Yu-Xin

    2005-01-01

    @@ By taking the BUU model, we simulate the superheavy element synthesis reaction. With the rotation effect being included in the B UU model, the effect of the non-centrality of the reaction 48 Ca + 238U→ 286112 is studied. It is shown that the promising impact parameter in the synthesis process can be released from zero to a value little smaller than the radius of the smaller nucleus involved in the reaction. Meanwhile, the compound nucleus may involve rich shape phases.

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

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    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.

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

    DEFF Research Database (Denmark)

    Birkved, Morten; Heijungs, Reinout

    2011-01-01

    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...

  19. Light metal compound casting

    Institute of Scientific and Technical Information of China (English)

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

    2009-01-01

    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.

  20. Light metal compound casting

    Institute of Scientific and Technical Information of China (English)

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

    2009-01-01

    '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.

  1. Measurements of continuum lowering in solid-density plasmas created from elements and compounds.

    Science.gov (United States)

    Ciricosta, O; Vinko, S M; Barbrel, B; Rackstraw, D S; Preston, T R; Burian, T; Chalupský, J; Cho, B I; Chung, H-K; Dakovski, G L; Engelhorn, K; Hájková, V; Heimann, P; Holmes, M; Juha, L; Krzywinski, J; Lee, R W; Toleikis, S; Turner, J J; Zastrau, U; Wark, J S

    2016-01-01

    The effect of a dense plasma environment on the energy levels of an embedded ion is usually described in terms of the lowering of its continuum level. For strongly coupled plasmas, the phenomenon is intimately related to the equation of state; hence, an accurate treatment is crucial for most astrophysical and inertial-fusion applications, where the case of plasma mixtures is of particular interest. Here we present an experiment showing that the standard density-dependent analytical models are inadequate to describe solid-density plasmas at the temperatures studied, where the reduction of the binding energies for a given species is unaffected by the different plasma environment (ion density) in either the element or compounds of that species, and can be accurately estimated by calculations only involving the energy levels of an isolated neutral atom. The results have implications for the standard approaches to the equation of state calculations. PMID:27210741

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

    KAUST Repository

    Essack, Magbubah

    2014-10-29

    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.

  3. 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

    2012-12-01

    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.

  4. Chemical oxidation of volatile and semi-volatile organic compounds in soil

    International Nuclear Information System (INIS)

    Subsurface contamination with fuel hydrocarbons or chlorinated hydrocarbons is prevalent throughout the Department of Energy (DOE) complex and in many sites managed by the Environmental Protection Agency (EPA) Superfund program. The most commonly reported chlorinated hydrocarbons (occurring > 50% of DOE contaminated sites) were trichloroethylene (TCE), 1, 1, 1,-trichloroethane (TCA), and tetrachloroethylene (PCE) with concentrations in the range of 0.2 μg/kg to 12,000 mg/kg. The fuel hydrocarbons most frequently reported as being present at DOE sites include aromatic compounds and polyaromatic compounds such as phenanthrene, pyrene, and naphthalene. The primary sources of these semi-volatile organic compounds (SVOCs) are coal waste from coal fired electric power plants used at many of these facilities in the past and gasoline spills and leaks. Dense non-aqueous phase liquids (DNAPLs) can migrate within the subsurface for long periods of time along a variety of pathways including fractures, macropores, and micropores. Diffusion of contaminants in the non-aqueous, aqueous, and vapor phase can occur from the fractures and macropores into the matrix of fine-textured media. As a result of these contamination processes, removal of contaminants from the subsurface and the delivery of treatment agents into and throughout contaminated regions are often hindered, making rapid and extensive remediation difficult

  5. Irreversible adsorption of phenolic compounds by activated carbons

    International Nuclear Information System (INIS)

    Studies were undertaken to determine the reasons why phenolic sorbates can be difficult to remove and recover from activated carbons. The chemical properties of the sorbate and the adsorbent surface, and the influences of changes in the adsorption and desorption conditions were investigated. Comparison of isotherms established after different contact times or at different temperatures indicated that phenolic compounds react on carbon surfaces. The reaction rate is a strong function of temperature. Regeneration of carbons by leaching with acetone recovered at least as much phenol as did regeneration with other solvents or with displacers. The physiochemical properties of adsorbents influences irreversible uptakes. Sorbates differed markedly in their tendencies to undergo irreversible adsorption. 64 refs., 47 figs., 32 tabs

  6. Biogenic Emissions of Volatile Organic Compounds by Urban Forests

    Institute of Scientific and Technical Information of China (English)

    CENTRITTOMauro; LIUShirong; LORETOFrancesco

    2005-01-01

    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.

  7. Fingerprinting the junctions of RNA structure by an open-paddlewheel diruthenium compound.

    Science.gov (United States)

    Lozano, Gloria; Jimenez-Aparicio, Reyes; Herrero, Santiago; Martinez-Salas, Encarnacion

    2016-03-01

    RNA function is determined by its structural organization. The RNA structure consists of the combination of distinct secondary structure motifs connected by junctions that play an essential role in RNA folding. Selective 2'-hydroxyl acylation analyzed by primer extension (SHAPE) probing is an established methodology to analyze the secondary structure of long RNA molecules in solution, which provides accurate data about unpaired nucleotides. However, the residues located at the junctions of RNA structures usually remain undetected. Here we report an RNA probing method based on the use of a novel open-paddlewheel diruthenium (OPW-Ru) compound [Ru2Cl2(µ-DPhF)3(DMSO)] (DPhF = N,N'-diphenylformamidinate). This compound has four potential coordination sites in a singular disposition to establish covalent bonds with substrates. As a proof of concept, we have analyzed the reactivity of OPW-Ru toward RNA using two viral internal ribosome entry site (IRES) elements whose function depends on the structural organization of the molecule. Our study suggests that the compound OPW-Ru preferentially attacks at positions located one or two nucleotides away from junctions or bulges of the RNA structure. The OPW-Ru fingerprinting data differ from that obtained by other chemical reagents and provides new information about RNA structure features. PMID:26759454

  8. Synthesis of ZnO compound nanostructures via a chemical route for photovoltaic applications

    International Nuclear Information System (INIS)

    A facile, low-temperature, and low-cost chemical route has been developed to prepare ZnO nanowire and nanosphere compound structures. The morphology, structure, and composition of the yielded products have been examined by field-emission scanning electron microscopy, transmission electron microscopy, and X-ray diffraction measurements. We have systematically investigated the optical properties of the ZnO nanostructures by micro-Raman, photoluminescence, and transmission spectroscopy. The results demonstrate that the yielded ZnO nanostructures possess good optical quality with high light absorption. We have further successfully employed the obtained ZnO compound nanostructures in dye-sensitized solar cells. The light-to-electricity conversion results show that the compound nanostructure exhibits a significant enhancement of short-circuit current density due to the increased surface area and light scattering in the compound nanostructures. The present chemical route provides a simple way to synthesize various compound nanostructures with high surface area for nanodevice applications.

  9. Large Eddy Simulation of turbulent flows in compound channels with a finite element code

    International Nuclear Information System (INIS)

    This paper presents the numerical investigation of the developing flow in a compound channel formed by a rectangular main channel and a gap in one of the sidewalls. A three dimensional Large Eddy Simulation computational code with the classic Smagorinsky model is introduced, where the transient flow is modeled through the conservation equations of mass and momentum of a quasi-incompressible, isothermal continuous medium. Finite Element Method, Taylor-Galerkin scheme and linear hexahedrical elements are applied. Numerical results of velocity profile show the development of a shear layer in agreement with experimental results obtained with Pitot tube and hot wires. (author)

  10. 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)

    1997-04-01

    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.

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

    OpenAIRE

    Irina Balga; Attila Kiss; Lajos Gál; Annamária Leskó; Miklós Kállay

    2014-01-01

    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 ca...

  12. Estimate of consumption of phenolic compounds by Brazilian population

    Directory of Open Access Journals (Sweden)

    Vanesa Gesser Corrêa

    2015-04-01

    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.

  13. Electronic and thermodynamic properties of transition metal elements and compounds

    International Nuclear Information System (INIS)

    This thesis focuses on the use of band-structure calculations for studying thermodynamic properties of solids. We discuss 3d-, 4d- and 5d-transition metal carbides and nitrides. Through a detailed comparison between theoretical and experimental results, we draw conclusions on the character of the atomic bonds in these materials. We show how electronic structure calculations can be used to give accurate predictions for bonding energies. Part of the thesis is devoted to the application of the generalized gradient approximation in electronic structure calculations on transition metals. For structures with vibrational disorder, we present a method for calculating averaged phonon frequencies without using empirical information. For magnetic excitations, we show how a combined use of theoretical results and experimental data can yield information on magnetic fluctuations at high temperatures. The main results in the thesis are: Apart for an almost constant shift, theoretically calculated bonding energies for transition metal carbides and nitrides agree with experimental data or with values from analysis of thermochemical information. The electronic spectrum of transition metal carbides and nitrides can be separated into bonding, antibonding and nonbonding electronic states. The lowest enthalpy of formation for substoichiometric vanadium carbide VC1-X at zero temperature and pressure occurs for a structure containing vacancies (x not equal to 0). The generalized gradient approximation improves theoretical calculated cohesive energies for 3d-transition metals. Magnetic phase transitions are sensitive to the description of exchange-correlation effects in electronic structure calculations. Trends in Debye temperatures can be successfully analysed in electronic structure calculations on disordered lattices. For the elements, there is a clear dependence on the crystal structure (e.g., bcc, fcc or hcp). Chromium has fluctuating local magnetic moments at temperatures well above

  14. Analysis of organic compounds by secondary neutral mass spectrometry (SNMS) and secondary ion mass spectrometry (SIMS)

    International Nuclear Information System (INIS)

    This study is about the use of secondary neutral mass spectrometry (SNMS) and secondary ion mass spectrometry (SIMS) as analytical techniques with depth resolution in determining organic components in environmental solid microparticles. The first application of plasma SNMS to organic compounds revealed the spectra to be composed mainly of signals from the atoms of all participating elements, such as C, H, O, N, S, P, and Cl. In addition, signals produced by multi-atomic clusters can be detected, such as CH, C2, CH2, C2H, and C3, as well as signals indicating the presence of organic compounds with hetero elements, such as OH, NH, and CN. Their intensity decreases very markedly with increasing numbers of atoms. Among the signals from bi-atomic clusters, those coming from elements with large mass differences are most intense. The use of plasma SNMS with organic compounds has shown that, except for spurious chemical reactions induced by ion bombardment and photodesorption by the photons of the plasma, it is possible to analyze with resolution in depth, elements of organic solids. A more detailed molecular characterization of organic compounds is possible by means of SIMS on the basis of multi-atomic fragments and by comparison with suitable signal patterns. (orig./BBR)

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

    Directory of Open Access Journals (Sweden)

    A. H. Ramelan

    2010-01-01

    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.

  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

    1998-01-01

    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

    Science.gov (United States)

    Stout, Roland P.

    2010-01-01

    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. An approach in building a chemical compound search engine in oracle database.

    Science.gov (United States)

    Wang, H; Volarath, P; Harrison, R

    2005-01-01

    A searching or identifying of chemical compounds is an important process in drug design and in chemistry research. An efficient search engine involves a close coupling of the search algorithm and database implementation. The database must process chemical structures, which demands the approaches to represent, store, and retrieve structures in a database system. In this paper, a general database framework for working as a chemical compound search engine in Oracle database is described. The framework is devoted to eliminate data type constrains for potential search algorithms, which is a crucial step toward building a domain specific query language on top of SQL. A search engine implementation based on the database framework is also demonstrated. The convenience of the implementation emphasizes the efficiency and simplicity of the framework. PMID:17282834

  19. Elemental ratio measurements of organic compounds using aerosol mass spectrometry: characterization, improved calibration, and implications

    Directory of Open Access Journals (Sweden)

    M. R. Canagaratna

    2014-07-01

    Full Text Available Elemental compositions of organic aerosol (OA particles provide useful constraints on OA sources, chemical evolution, and effects. The Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS is widely used to measure OA elemental composition. This study evaluates AMS measurements of atomic oxygen-to-carbon (O : C, hydrogen-to-carbon (H : C, organic mass-to-organic carbon (OM : OC, and carbon oxidation state (OSC for a vastly expanded laboratory dataset of multifunctional oxidized OA standards. For the expanded standard dataset, the "Aiken-Explicit" method (Aiken et al., 2008, which uses experimentally measured ion intensities at all ions to determine elemental ratios, reproduces known molecular O : C and H : C ratio values within 20% (average absolute value of relative errors and 12% respectively. The more commonly used "Aiken-Ambient" method, which uses empirically estimated H2O+ and CO+ ion intensities to avoid gas phase air interferences at these ions, reproduces O : C and H : C of multifunctional oxidized species within 28% and 14% of known values. These values are systematically biased low, however, with larger biases observed for alcohols and simple diacids. A detailed examination of the H2O+, CO+, and CO2+ fragments in the high-resolution mass spectra of the standard compounds indicates that the Aiken-Ambient method underestimates the CO+ and H2O+ produced from many oxidized species. Combined AMS-vacuum ultraviolet (VUV ionization measurements indicate that these ions are produced by dehydration and decarboxylation on the AMS vaporizer (usually operated at 600 °C. Thermal decomposition is observed to be efficient at vaporizer temperatures down to 200 °C. These results are used together to develop an "Improved-Ambient" elemental analysis method for AMS spectra measured in air. The Improved-Ambient method reduces the systematic biases and reproduces O : C (H : C ratios of individual oxidized standards within 28% (13

  20. Physical and Chemical Aspects of Stabilization of Compounds in Silk

    OpenAIRE

    Pritchard, Eleanor M.; Dennis, Patrick B.; Omenetto, Fiorenzo; Naik, Rajesh R.; Kaplan, David L.

    2012-01-01

    The challenge of stabilization of small molecules and proteins has received considerable interest. The biological activity of small molecules can be lost as a consequence of chemical modifications, while protein activity may be lost due to chemical or structural degradation, such as a change in macromolecular conformation or aggregation. In these cases stabilization is required to preserve therapeutic and bioactivity efficacy and safety. In addition to use in therapeutic applications, strateg...

  1. Molecular descriptor data explain market prices of a large commercial chemical compound library

    Science.gov (United States)

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

    2016-06-01

    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.

  2. ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions.

    Science.gov (United States)

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

    2012-08-27

    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, http://ochem.eu). 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 http://ochem.eu/alerts, and it is constantly

  3. Intermetallic Compounds

    Science.gov (United States)

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

    2014-06-01

    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-thermoelectric materials both by adjusting the carrier concentration and by reducing the thermal conductivity. Here, we report the effects of doping on the thermoelectric properties of 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.

  4. Dissimilar joining of nickel aluminide intermetallic compound with spheroidal graphite cast iron by using combustion synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Kimata, T.; Uenishi, K.; Kobayashi, K.F. [Dept. of Manufacture Science, Osaka Univ., Osaka (Japan); Ikenaga, A. [Dept. of Metallurgy and Material Science, Osaka Prefecture Univ., Osaka (Japan)

    2004-07-01

    Nickel aluminide based intermetallic compounds were combustion synthesized from a powder mixture of elemental Al, Ni, and Si and were simultaneously bonded with spheroidal graphite cast iron substrate (FCD). Addition of Si to the elemental mixture of Al and Ni was confirmed to be effective both to the densification of combustion synthesized intermetallic compounds and to the joining between compounds and FCD. When the composition of precursor was Ni-69at%Al-9at%Si (Al/Si is the ratio of the eutectic composition), Al{sub 3}Ni and Al{sub 6}Ni{sub 3}Si were mainly combustion synthesized. In the interface between compounds and FCD, reaction layers were formed to the thickness of 10 {mu}m and the constitutent phases were identified as Al{sub 7}Fe{sub 2}Si, FeAl{sub 3} respectively. In the four point bending test of the dissimilar joints prepared by heating at 973 K for 300 s, the brittle fracture did not occurred around the joint interface but mainly in the inside of nickel aluminide coating. The interface of reaction layers with 10 {mu}m were chemically well bonded. The sample with Ni-69at%Al-9at%Si coating exhibited highest bonding strength of about 56 MPa because of the smallest void ratio of the obtained compounds. (orig.)

  5. Chemical composition and the nature of the surface of type A3B5 compounds

    International Nuclear Information System (INIS)

    The results of studies in admixture and phase compositions, nature of the surface active centers of semiconductor compounds InB5+ (B = Sb, As, P) are analyzed. Changes in chemical composition, acid-basic properties, activity of the InB5+ compounds real surface during thermal processing and mechanochemical activation are traced on the basis of the performed studies

  6. 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

    2014-07-01

    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.

  7. Nomenclature of inorganic compounds. Principles and examples

    International Nuclear Information System (INIS)

    This text-book consist of eighteen parts: (1) Classification and nomenclature of elements; (2) Classification and nomenclature of chemical compounds; (3) Nomenclature systems; (4) Classification of chemical formulas; (5) Codified numerical prefixes; (6) General principles of nomenclature; (7) Binary compounds; (8) Neutral and cationic atomic groups terminated with -YL; (9) Acids; (10) Polynuclear acids; (11) Double salts and mixed forms of oxides and hydroxides; (12) Adducts; (13) Intermetallic compounds; (14) Isotopically modified compounds; (15) Coordination compounds; (16) Organometallic compounds and their derivatives; (17) Appendixes; (18) Used and recommended literature. This text-book is assigned for university students of the chemistry and related sciences.

  8. A Thermal Desorption Chemical Ionization Mass Spectrometer for the In Situ Measurement of Aerosol Organic Compounds

    Science.gov (United States)

    Thornberry, T.; Murphy, D. M.; Lovejoy, E. R.

    2005-12-01

    Organic material has been observed to comprise a significant fraction of organic aerosol mass in many regions of the troposphere. The organic compounds that comprise the organic fraction of atmospheric aerosol have the potential to affect the radiative and microphysical properties of the aerosol, with concomitant impacts on the role of the aerosol in climate forcing through direct and indirect effects. Knowledge of the organic compounds in atmospheric aerosols and their spatial distribution is needed to determine their effect on aerosol properties as well as to elucidate the role of aerosols in the chemistry of the atmosphere. The speciated measurement of aerosol organic compounds poses a significant experimental challenge due to the complexity and large number of organic species, and the low concentration at which individual species are present. A prototype instrument has been designed and built to make in situ speciated measurements of aerosol organic compounds. The instrument is composed of an aerosol collection/thermal desorption inlet coupled to a custom chemical ionization ion trap mass spectrometer. Aerosols are collected over a variable time by impaction on a target stage. The stage is then rapidly heated to volatilize the organic compounds into a small flow of helium carrier gas and conveyed to an ion-molecule reaction drift tube where proton transfer from H3O+ is used to softly ionize organic species. The ionized analyte molecules are then trapped and mass analyzed using a quadrupole ion trap. Results from preliminary experiments using laboratory-generated aerosol will be discussed

  9. Selective arsenical purification of substances during an alkaline treatment process of an uranium and/or molybdenum bearing ore by means of a magnesium compound

    International Nuclear Information System (INIS)

    The ores is digested by means of an aqueous liquor of sodium or potassium carbonate and/or bicarbonate, the digestion being carried out under conditions of concentrations, temperatures and pressures bringing about the solubilization of the uranium and/or molybdenum and the arsenic present in the core. A solid phase suspension is lifted from a liquid phase and the phases are separated. The arsenic solubilized during the digestion is extracted as magnesium arsenate by treatment of the medium containing the arsenic by means of a magnesium compound

  10. Phenolic Compound Utilization by the Soft Rot Fungus Lecythophora hoffmannii

    OpenAIRE

    Bugos, Robert C.; Sutherland, John B.; Adler, John H.

    1988-01-01

    Nine phenolic compounds were metabolized by the soft rot fungus Lecythophora hoffmannii via protocatechuic acid and subsequently cleaved by protocatechuate 3,4-dioxygenase as determined by oxygen uptake, substrate depletion, and ring cleavage analysis. Catechol was metabolized by catechol 1,2-dioxygenase. Fungal utilization of these aromatic compounds may be important in the metabolism of wood decay products.

  11. Real-time monitoring of volatile organic compounds using chemical ionization mass spectrometry

    Science.gov (United States)

    Mowry, Curtis Dale; Thornberg, Steven Michael

    1999-01-01

    A system for on-line quantitative monitoring of volatile organic compounds (VOCs) includes pressure reduction means for carrying a gaseous sample from a first location to a measuring input location maintained at a low pressure, the system utilizing active feedback to keep both the vapor flow and pressure to a chemical ionization mode mass spectrometer constant. A multiple input manifold for VOC and gas distribution permits a combination of calibration gases or samples to be applied to the spectrometer.

  12. 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...

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

    International Nuclear Information System (INIS)

    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

  14. Metals elements and chlorinated compounds in cetaceans; Elementi metallici e composti organoclorurati in cetacei

    Energy Technology Data Exchange (ETDEWEB)

    Cardellicchio, N. [Consiglio Nazionale delle Ricerche. Ist. Sperimentale Talassografico, Taranto (Italy)

    1997-01-01

    Non-degradable pollutants determination in cetacea, high tropic level organisms, represents an evaluating element both for bioaccumulation phenomena and sea ecosystem quality. In this paper is shown determination results for metals, chlorinated pesticides, and polychlorinated biphenyls (PCB) in Stenella coeruleoalba specimens, beached along the coast of Puglia (Italy), in the period February-June 1987. Chemical-toxicological surveys verified that in there Mediterranean marine mammals pollutant accumulation is higher than in Atlantic species. Lipophylous toxical compounds transferred from mothers to offspring represents a high risk for their survival. even though this survey failed to establish a direct cause-effect relationship between pollutant levels and anatomical-pathological lesions, it is apparent that sea pollution phenomena are reflected negatively in the top of the food chains.

  15. 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;

    2013-01-01

    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...... distributed bioactive zones with partial degradation to ethene were identified in the clay till matrix (thickness from 0.10 to 0.22 m). In one sub-section profile the presence of Dhc with the vcrA gene supported the occurrence of degradation of cis-DCE and VC, and in another enriched δ13C for TCE, cis-DCE and...

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

    Energy Technology Data Exchange (ETDEWEB)

    Tarasov, Boris P., E-mail: tarasov@icp.ac.ru [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: volodymyr.yartys@ife.no [Institute for Energy Technology, Kjeller NO 2027 (Norway); Department of Materials Science and Engineering, Norwegian University of Science and Technology, Trondheim NO 7491 (Norway)

    2015-10-05

    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.

  17. Chemically engineered extracts as an alternative source of bioactive natural product-like compounds

    OpenAIRE

    Silvia N. López; Ramallo, I. Ayelen; Sierra, Manuel Gonzalez; SUSANA A ZACCHINO; Furlan, Ricardo L. E.

    2006-01-01

    The access to libraries of molecules with interesting biomolecular properties is a limiting step in the drug discovery process. By virtue of a long molecular evolution process, natural products are recognized as biologically validated starting points in structural space for library development. We introduce here a strategy to generate natural product-like libraries. A semisynthetic mixture of compounds was produced by diversification of a natural product extract through the chemical transform...

  18. Optical methods for creating delivery systems of chemical compounds to plant roots

    Science.gov (United States)

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

    2004-08-01

    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.

  19. The use of voltammetry for determining uranium and associated elements in compounds of nuclear interest

    International Nuclear Information System (INIS)

    The determination of uranium and some trace elements found as impurities in nuclear materials by the voltammetric technique using the hanging mercury drop electrode is presented. Emphasis is given to the determination of uranium, of major interest. Europium and ytterbium are simultaneously determined in fractions of individual lanthanides. A procedure for the simultaneous determination of copper, cadmium, nickel and zinc in water, industrial effluents and uranium compounds is discussed. The advantage of the procedure is its simplicity and easiness of execution, with excellent precision and accuracy. (author)

  20. 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

    2014-09-30

    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.

  1. 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

    2016-04-19

    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.

  2. Application of electron spectroscopy in structure investigations of rare earth compounds. Hypersensitivity and chemical bond

    International Nuclear Information System (INIS)

    The results of studies on rare earth compounds structure with the use of luminescence and absorption spectroscopy are presented. The relationship between hypersensitivity of f-f transitions and chemical bond is considered. 57 refs. (A.S.)

  3. Chemical quality parameters and bioactive compound content of brazilian berries

    Directory of Open Access Journals (Sweden)

    Daniela Mota Segantini

    2015-09-01

    Full Text Available There is a growing consumer demand for higher healthy foods such as berries which are a rich source of phenolic compounds. The current work evaluated blackberry cultivars: Cherokee, Tupy and Xavante; raspberry cultivars: Heritage, Fallgold and Black; and the hybrid Boysenberry. All berries were grown under homogenous subtropical conditions in Brazil. Black raspberry, Cherokee and Tupy blackberry cultivars showed the highest ratio between soluble solid contents and titratable acidity, and Fallgold and Heritage raspberry showed the highest titratable acidity. Total phenolic content ranged from 2.03 to 5.33 g kg–1 fresh weight and total anthocyanin content registered values from 0.41 to 1.81 g kg–1 fresh weight. The most common phenolic acids were gallic, p-coumaric and ellagic, and for anthocyanins: cyanidin-3-glucoside and malvinidin-3-glucoside. Antioxidant capacity ranged from 14.13 to 21.51 mol equivalent trolox kg–1 fresh weight. Black raspberry, all blackberry cultivars and the Boysenberry hybrid are appropriate to be consumed fresh, while Fallgold and Heritage raspberries are recommended to the food industry. Due to their phenolic richness and antioxidant properties, these fruits are of great interest to the fresh fruit market and to pharmaceutical industries. These results could help breeders and growers when planning the cultivar selection according to their foreseeable destination.

  4. 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.

    2009-11-01

    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

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

    Directory of Open Access Journals (Sweden)

    E. C. Apel

    2010-03-01

    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

  6. 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.

    2010-01-01

    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

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

    Directory of Open Access Journals (Sweden)

    W. Junkermann

    2009-11-01

    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

  8. Tuning the Origin of Magnetic Relaxation by Substituting the 3d or Rare-Earth Ions into Three Isostructural Cyano-Bridged 3d-4f Heterodinuclear Compounds.

    Science.gov (United States)

    Zhang, Yan; Guo, Zhen; Xie, Shuang; Li, Hui-Li; Zhu, Wen-Hua; Liu, Li; Dong, Xun-Qing; He, Wei-Xun; Ren, Jin-Chao; Liu, Ling-Zhi; Powell, Annie K

    2015-11-01

    Three isostructural cyano-bridged 3d-4f compounds, [YFe(CN)6(hep)2(H2O)4] (1), [DyFe(CN)6(hep)2(H2O)4] (2), and [DyCo(CN)6(hep)2(H2O)4] (3), were successfully assembled by site-targeted substitution of the 3d or rare-earth ions. All compounds have been structurally characterized to display slightly distorted pentagonal-bipyramidal local coordination geometry around the rare-earth ions. Magnetic analyses revealed negligible magnetic coupling in compound 1, antiferromagnetic intradimer interaction in 2, and weak ferromagnetic coupling through dipolar-dipolar interaction in 3. Under an applied direct-current (dc) field, 1 (Hdc = 2.5 kOe, τ0 = 1.3 × 10(-7) s, and Ueff/kB = 23 K) and 3 (Hdc = 2.0 kOe, τ0 = 7.1 × 10(-11) s, and Ueff/kB = 63 K) respectively indicated magnetic relaxation behavior based on a single [Fe(III)]LS ion and a Dy(III) ion; nevertheless, 2 (Hdc = 2.0 kOe, τ0 = 9.7 × 10(-8) s, and Ueff/kB = 23 K) appeared to be a single-molecule magnet based on a cyano-bridged DyFe dimer. Compound 1, which can be regarded as a single-ion magnet of the [Fe(III)]LS ion linked to a diamagnetic Y(III) ion in a cyano-bridged heterodimer, represents one of the rarely investigated examples based on a single Fe(III) ion explored in magnetic relaxation behavior. It demonstrated that the introduction of intradimer magnetic interaction of 2 through a cyano bridge between Dy(III) and [Fe(III)]LS ions negatively affects the energy barrier and χ″(T) peak temperature compared to 3. PMID:26473654

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

    International Nuclear Information System (INIS)

    Highlights: ► Surfactant modified zeolite could greatly retain organic pollutants. ► Uptake of organic compounds was due to the loaded surfactant. ► kow is crucial for the uptake of both ionizable and non-ionizable organic solutes. ► pKa is another factor affecting adsorption process of ionizable organic pollutants. ► 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 pKa) and non-ionizable organic compounds (aniline, nitrobenzene, and naphthalene, with different hydrophobicity). The obtained zeolite was identified as type Na-P1 (Na6Al6Si10O32·12H2O, JCPDS code 39-0219), which is classified into the gismondine group with a pore size of 3.1 Å × 4.5 Å [1 0 0] and 2.8 Å × 4.8 Å [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 kow 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

  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: dywu@sjtu.edu.cn [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)

    2012-09-15

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

    Directory of Open Access Journals (Sweden)

    Fang-Qian Xu

    2015-12-01

    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.

  12. 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

    2012-01-01

    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

  13. Salinity effect on nutritional value, chemical composition and bioactive compounds content of Cichorium spinosum L.

    Science.gov (United States)

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

    2017-01-01

    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). PMID:27507457

  14. Microlocalization of 239Pu in structural elements of the interalveolar septa after inhalation of its various compounds and pentacin

    International Nuclear Information System (INIS)

    A quantitative and qualitative evaluation of 239 Pu mictodistribution in the structural elements of the interalveolar septa after inhalation of three plutonium compounds different in solubility is made. Thirty minutes after the inhalation 55.3-85.3% of plutonium (dioxide>nitrate>=citrate) was revealed in rhe cells, predominantly in the microphages. More than half of the isotope found in the noncellular elements, lies in the surface layer of the alveoli and the intercellular matter. First 239Pu is seen as ''stars'' of tracks (dioxide), mainly (nitrate) or exclusively (citrate) as individual tracks. The different extent of plutonium elimination from the interalveolar septa (dioxide239Pu from the cells is mainly determined by its escape from the macrophages (dioxide) or from all cellular elements (nitrate, citrate). Pentacin accelates elimination of plutonium from the most of the structural elements of the interalveolar septa (citrate>nitrate)

  15. Compound odontoma

    Directory of Open Access Journals (Sweden)

    José Marcelo Vargas Pinto

    2008-01-01

    Full Text Available Odontomas are the most common types of odontogenic tumors, as they are considered more as a developmental anomaly (hamartoma than as a true neoplasia. The aim of the present study is to describe a clinical case of compound odontoma, analyzing its most commonsigns, its region of location, the decade of life and patient’s gender, disorders that may occur as well as the treatment proposed. In order to attain this objective, the method was description of the present clinical case and bibliographic revision, arriving at the result that the treatment for this type of lesion invariably is surgical removal (enucleation and curettage and the prognosis is excellent. The surgical result was followed up in the post-operative period by radiographic exam, and it was possible to conclude that there was complete cicatrization and tissue repair.

  16. Groundwater pollution by organic compounds: a three-dimensional boundary element solution of contaminant transport equations in stratified porous media with multiple non-equilibrium partitioning

    Science.gov (United States)

    Elzein, Abbas H.; Booker, John R.

    1999-12-01

    Industrial contaminants and landfill leachates, particularly those with high organic content, may migrate into groundwater streams under conditions of non-equilibrium partitioning. These conditions may either be induced by time-dependent sorption onto the soil skeleton and intra-sorbent diffusion in the soil matrix, or by heterogeneous advective fields within the pore. These processes are known as chemical and physical non-equilibrium processes respectively, and may result in significant deviations from the paths predicted by steady-state partitioning assumptions. In addition, multi-directional soil properties, soil stratification and complex geometries of the pollution source may require a full three-dimensional analysis for accurate contamination prediction.A three-dimensional boundary element solution of the time-dependent diffusive/advective equation in non-homogeneous soils with both physical and chemical non-equilibrium processes is developed. Saturated conditions and rate-limited mass transfer are assumed. The Laplace transform removes the need for time-stepping and the associated numerical complexity, and the use of Green's functions yields accurate solutions of infinite and semi-infinite domains such as soils as well as media with finite dimensions. The solution requires boundary discretization only and can therefore be a valuable tool in bio-remediation and landfill design where different geometries, soil properties and pollutant loads may be analysed at low cost. The proposed technique is validated by comparing its predictions to analytical solutions obtained for different types of soil and contaminant sources. The scope of the method is illustrated by analysing the contamination of multi-layered soils by a neighbouring river and a surface source.

  17. 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)

    2001-01-01

    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.

  18. The yjdF riboswitch candidate regulates gene expression by binding diverse azaaromatic compounds

    Science.gov (United States)

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

    2016-01-01

    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. PMID:26843526

  19. 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

    2012-01-01

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Wahl, Jon H.; Colburn, Heather A.

    2009-10-29

    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.

  1. Chemical Compounds Recovery in Carboxymethyl Cellulose Wastewater Treatment

    OpenAIRE

    P.-H. Rao; W.-Q. Zhang; Yao, W.; A.-Y. Zhu; J.-L. Xia; Y.-F. Tan; T.-Z. Liu

    2015-01-01

    Carboxymethyl cellulose (CMC) is a kind of cellulose ether widely used in industrial production. CMC wastewater usually have high chemical oxygen demand (COD) and salinity (>10 %), which result from organic and inorganic by-products during CMC production. It is significant that the wastewater is pretreated to decrease salinity and recover valuable organics before biochemical methods are employed. In this paper, distillation-extraction method was used to pretreat CMC wastewater and recover val...

  2. Catalytic Conversion of Carbon-Containing Compounds into Valuable Chemicals and Fuels

    Science.gov (United States)

    Cheng, Zhuo

    Conversion of carbon-containing compounds, especially C1 compounds such as carbon dioxide and methane, to valuable chemicals and fuels will hopefully address concerns over decreasing supplies of fossil fuels and mitigate the eects of greenhouse gas emissions on global climate change. Many challenges, however, remain to be addressed before these technologies may be adopted on an industrial scale. Chiefly, catalysts must be developed to activate carbon-containing compounds from their thermodynamically stable ground states, using hydrogen, electrons, or heat as energy sources. We chose as model catalytic systems: 1) Metathesis of ethene and 2-butene; 2) Methane dehydrogenation and carbon dioxide hydrogenation. We developed three computational methodologies to study these processes across a range of length and time scales. First, we investigated how electronic structure affects the properties and reactivity of these catalyst systems; by computing the partial electronic density of states, electronic localization function, and excess spin density, we showed how redox supports, such as ceria, promote electron transfer reactions. We applied this to the studies of methane activation and carbon dioxide activation. Second, we developed a non-equilibrium thermodynamics approach to calculate energies of activation at nite temperatures, based on the Bronsted-Evans-Polanyi principle and the Nudged Elastic Band method. Third, we developed an approach to numerically compute heat capacities and other thermodynamic properties on extended catalytic systems that are comparable in accuracy and precision to methods that have been well-developed for gas-phase molecules. We applied these to the studies of metathesis propagation and carbon dioxide hydrogenation. We gained mechanistic, thermodynamic, and kinetic insight into the elementary steps that comprise larger reaction networks of interest to the broader catalysis community. Ultimately, these theoretical and computational predictions

  3. Ozone Promotes Chloropicrin Formation by Oxidizing Amines to Nitro Compounds.

    Science.gov (United States)

    McCurry, Daniel L; Quay, Amanda N; Mitch, William A

    2016-02-01

    Chloropicrin formation has been associated with ozonation followed by chlorination, but the reaction pathway and precursors have been poorly characterized. Experiments with methylamine demonstrated that ozonation converts methylamine to nitromethane at ∼100% yield. Subsequent chlorination converts nitromethane to chloropicrin at ∼50% yield under the conditions evaluated. Similarly high yields from other primary amines were limited to those with functional groups on the β-carbon (e.g., the carboxylic acid in glycine) that facilitate carbon-carbon bond cleavage to release nitromethyl anion. Secondary amines featuring these reactive primary amines as functional groups (e.g., secondary N-methylamines) formed chloropicrin at high yields, likely by facile dealkylation to release the primary nitro compound. Chloropicrin yields from tertiary amines were low. Natural water experiments, including derivatization to transform primary and secondary amines to less reactive carbamate functional groups, indicated that primary and secondary amines were the dominant chloropicrin precursors during ozonation/chlorination. Ozonation followed by chlorination of the primary amine side chain of lysine demonstrated low yields (∼0.2%) of chloropicrin, but high yields (∼17%) of dichloronitrolysine, a halonitroalkane structural analogue to chloropicrin. However, chloropicrin yields increased and dichloronitrolysine yields decreased in the absence of hydroxyl radical scavengers, suggesting that future research should characterize the potential occurrence of such halonitroalkane analogues relative to natural radical scavenger (e.g., carbonate) concentrations. PMID:26752338

  4. Bioactive phenolic compounds : production and extraction by solid-state fermentation. A review

    OpenAIRE

    Martins, Silvia; Solange I. Mussatto; Martínez-Avila, G.; Montañez-Saenz, J.; Aguilar Gonzalez, Cristobal Noé; Teixeira, J.A.

    2011-01-01

    Interest in the development of bioprocesses for the production or extraction of bioactive compounds from natural sources has increased in recent years due to the potential applications of these compounds in food, chemical, and pharmaceutical industries. In this context, solid-state fermentation (SSF) has received great attention because this bioprocess has potential to successfully convert inexpensive agro-industrial residues, as well as plants, in a great variety of valuable compounds, inclu...

  5. IN SILICO SCREENING OF CHEMICAL COMPOUNDS FROM SWEET FLAG (ARACUS CALAMUS L AS α-GLUCOSIDASE INHIBITOR

    Directory of Open Access Journals (Sweden)

    Dewi Yuliana

    2013-03-01

    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.

  6. Characterization of chemical compounds for dosimetry of the radiation in industrial processes

    International Nuclear Information System (INIS)

    Different chemical compounds have been studied to optimize dosimetric systems in irradiation processes. In this study 2,3,5 Triphenyl -2H- Tetrazolium Chloride, Brilliant Cresyl Blue, Bromocresol Green and Potassium Nitrate were investigated for their merits or faults, for 60 Co gamma field, in order to verify if can be considered as dosimeters. Fricke solution was used as reference dosimeter to determine absorption dose rates at the gamma facilities.Only Bromocresol Green and Potassium Nitrate are recommended for dosimetry purposes since the main characteristics were achieved. The other two compounds could be used in dosimetry with changes in their formulation. Bromocresol Green and potassium Nitrate are reproducible and radiation sensitive for absorbed doses from 300 Gy to 150 kGy Bromocresol Green was used in liquid form and Potassium Nitrate was prepared in solid pellets form. Spectrophotometry in the visible region was used as the main detection technique, which allows relating optical absorption, before and after irradiation, with the absorbed dose. The maximum absorption wavelength for each compound was observed at 450-460nm for bromocresol Green and 546nm for Potassium Nitrate. Dose calibration curves are linear for both compounds in all dose intervals. When irradiated with accelerated electrons, with energies between o,9 MeV and 1,5MeV, optical absorption intensification, of about 2,6 times, was observed when comparing results for Potassium Nitrate, with those for gamma rays. All the evaluations are presented in this work. (author)

  7. Inclusion compound of vitamin B6 in {beta}-CD. Physico-chemical and structural investigations

    Energy Technology Data Exchange (ETDEWEB)

    Borodi, Gheorghe; Kacso, Irina; Farcas, Sorin I; Bratu, Ioan, E-mail: ioan.bratu@itim-cj.r [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath, 400293 Cluj-Napoca (Romania)

    2009-08-01

    Structural and physico-chemical characterization of supramolecular assembly of vitamin B6 with {beta}-cyclodextrin ({beta}-CD) prepared by different methods (kneading, co-precipitation and freeze-drying) has been performed by using several spectroscopic techniques (FTIR, {sup 1}H NMR, UV-Vis), powder X-ray diffraction and DSC in order to evidence the inclusion compound formation. An analysis of the chemical shifts observed in the {sup 1}H-NMR spectra and of the vibrational frequency shifts led to the tentative conclusion that the vitamin B6 probably enters the cyclodextrin torus when forming the {beta}-CD-vitamin B6 inclusion complex.

  8. Chemical composition of the surface of InB5 compounds

    International Nuclear Information System (INIS)

    Results of investigations into impurity and phase composition of actual surface of semiconductor InSb, InAs, InP compounds, prepared by means of exposure under normal conditions, different etching reagents, thermal treatment in vacuum and hydrogen are generalized. It is shown that InB5 compound initial surface is covered with non-continuous hydrated intriusic oxide. Adsorbed CO, CO2, H2O, O2, C and CnHm molecules appear to be the basic impurities on it. The surface composition depends on its treatment character: etching in acid reagents leads to InSb surface enrichment by antimony InP-by phosphorus and to setting of stoichiometric In and As ratio on InAs. Under thermovacuum treatment B5 element oxide and impurity content is reduced. This is also facilitated by annealing in hydrogen under which a sharper depletion of As and p surface and Sb accumulation take place

  9. Superconductivity and magnetism in transition-element-substituted YBa2Cu3O7 compounds

    International Nuclear Information System (INIS)

    Superconducting properties of YBa2Cu3O7 have been investigated by a systematic substitution of 3d transition elements for 10% of the Cu ions. Early transition elements Ti, V, and Cr affect the superconducting temperature of YBa2Cu3O7 only slightly. Local magnetic moment formation is observed in Mn, Fe, Co, and Ni substituted compounds. T/sub c/ strongly correlates with the size of the paramagnetic moments, possibly due to scattering from the magnetic sites. Zn displays a phenomenal ability to suppress T/sub c/ because of the elimination of the 3d holes. The Zn compositional dependence of T/sub c/ indicates that the superconductivity completely disappears at 13--14 at. % of Zn. It is suggested that Zn preferentially substitutes the Cu(2) sites

  10. Chemical Composition and Characteristic Odor Compounds in Essential Oil from Alismatis Rhizoma (Tubers of Alisma orientale).

    Science.gov (United States)

    Miyazawa, Mitsuo; Yoshinaga, Seiji; Kashima, Yusei; Nakahashi, Hiroshi; Hara, Nobuyuki; Nakagawa, Hiroki; Usami, Atsushi

    2016-01-01

    Chemical composition and potent odorants that contribute to the characteristic odor of essential oil from Alismatis Rhizoma (tubers of Alisma orientale) were investigated by gas chromatography-mass spectrometry (GC-MS), GC-olfactometry (GC-O), aroma extract dilution analysis (AEDA) and relative flavor activity (RFA) methods. Fifty components, representing 94.5% of the total oil, were identified. In this study, we newly identified thirty-nine compounds in the oil from tubers of A. orientale. The major constituents of the essential oil were khusinol (36.2%), δ-elemene (12.4%), germacron (4.1%), alismol (3.8%), β-elemene (3.1%), and α-bisabolol (1.9%). Through sensory analysis, sixteen aroma-active compounds were detected and the key contributing aroma-active compounds were δ-elemene (woody, flavor dilution (FD)-factor = 4, RFA = 0.3) β-elemene (spicy, FD = 5, RFA = 0.7), spathulenol (green, FD = 5, RFA = 1.0), γ-eudesmol (woody, FD = 6, RFA = 1.5), and γ-cadinol (woody, FD = 5, RFA = 1.0). These compounds are thought to contribute to the odor from tubers of A. orientale. These results imply that the essential oil from the tubers of A. orientale deserve further investigations in the phytochemical and medicinal fields. PMID:26666273

  11. Monitoring biogenic volatile compounds emitted by Eucalyptus citriodora using SPME.

    Science.gov (United States)

    Zini, C A; Augusto, F; Christensen, T E; Smith, B P; Caramão, E B; Pawliszy, J

    2001-10-01

    A procedure to monitor BVOC emitted by living plants using SPME technique is presented. For this purpose, a glass sampling chamber was designed. This device was employed for the characterization of biogenic volatile compounds emitted by leaves of Eucalyptus citriodora. After extraction with SPME fibers coated with PDMS/ DVB, it was possible to identify or detect 33 compounds emitted by this plant. A semiquantitative approach was applied to monitor the behavior of the emitted BVOC during 9 days. Circadian profiles of the variation in the concentration of isoprene were plotted. Using diffusion-based SPME quantitation, a recently introduced analytical approach, with extraction times as short as 15 s, it was possible to quantify subparts-per-billion amounts of isoprene emitted by this plant. PMID:11605854

  12. Compound odontoma

    Directory of Open Access Journals (Sweden)

    Monica Yadav

    2012-01-01

    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.

  13. Magnesium compounds

    Science.gov (United States)

    Kramer, D.A.

    2006-01-01

    In 2005, seawater and natural brines accounted for 51% of US magnesium compounds production. World magnesia production was estimated to be 14.5 Mt. Most of the production came from China, North Korea, Russia and Turkey. Although no specific production figures are available, Japan and the United States are estimated to account for almost one-half of the world's capacity from seawater and brines.

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

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    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.

  15. Al-Al compound casting

    Energy Technology Data Exchange (ETDEWEB)

    Papis, Konrad; Uggowitzer, Peter; Loeffler, Joerg [ETH Zurich, Laboratory of Metal Physics and Technology, Zurich (Switzerland)

    2007-07-01

    'Compound casting' is a process where a melt is cast onto or around a solid metallic 'insert'. It is the realization of a simple joining procedure for light metals aimed at weight-saving. Difficulties inherent in joining aluminium are its natural oxide layer and the formation of intermetallic phases. In this project, both the solid substrate and the melt used are aluminium alloys containing various alloying elements (Cu, Si, Zn in the melt, Mg in the substrate). Compounds with flawless interfaces (no contraction defects, no oxides) were successfully produced by replacing the oxide layer with a zinc layer. This was accomplished by pickling the substrate in a solution containing zincate ions, implying a redox reaction by which zinc is deposited in its metallic form. The composition and mechanical properties of the compounds' interfacial regions were investigated by SEM/EDX and microhardness measurements following the 'compound casting' process and successive heat treatments. DICTRA calculations were carried out to simulate the diffusion processes at the interface. The results from the mechanical characterization were compared to the simulations, the conclusion being that diffusion of alloying elements led to precipitation hardening of the compound.

  16. Molecular insights on the biosynthesis of antitumour compounds by actinomycetes

    OpenAIRE

    Olano Álvarez, Carlos; Méndez Fernández, María del Carmen; Salas Fernández, José Antonio

    2011-01-01

    Summary Natural products are traditionally the main source of drug leads. In particular, many antitumour compounds are either natural products or derived from them. However, the search for novel antitumour drugs active against untreatable tumours, with fewer side‐effects or with enhanced therapeutic efficiency, is a priority goal in cancer chemotherapy. Microorganisms, particularly actinomycetes, are prolific producers of bioactive compounds, including antitumour drugs, produced as secondary ...

  17. Nanoscale doping of compound semiconductors by solid phase dopant diffusion

    Science.gov (United States)

    Ahn, Jaehyun; Chou, Harry; Koh, Donghyi; Kim, Taegon; Roy, Anupam; Song, Jonghan; Banerjee, Sanjay K.

    2016-03-01

    Achieving damage-free, uniform, abrupt, ultra-shallow junctions while simultaneously controlling the doping concentration on the nanoscale is an ongoing challenge to the scaling down of electronic device dimensions. Here, we demonstrate a simple method of effectively doping ΙΙΙ-V compound semiconductors, specifically InGaAs, by a solid phase doping source. This method is based on the in-diffusion of oxygen and/or silicon from a deposited non-stoichiometric silicon dioxide (SiOx) film on InGaAs, which then acts as donors upon activation by annealing. The dopant profile and concentration can be controlled by the deposited film thickness and thermal annealing parameters, giving active carrier concentration of 1.4 × 1018 cm-3. Our results also indicate that conventional silicon based processes must be carefully reviewed for compound semiconductor device fabrication to prevent unintended doping.

  18. Identification of chemical compounds in a liquid-liquid extraction system

    International Nuclear Information System (INIS)

    The objective of the present work is to identify the chemical compounds that are distributed in a liquid-liquid extraction system in which the third phase is observed; for this purpose the FeCl3 (0.12M) - HCl (8.43M) - Diisopropilic ether - system was used, for the quantitative determination of the chemical compounds, FeCl3 solutions labelled with 59Fe or witH 38Cl were used; the Karl Fischer method for the determination of the water concentration at the organic phases was used, the obtained data was used for the calculations of the H+ distribution in each phase. The results are that when the distribution equilibrium is reached, the aqueous phase is a 7.5M HCl solution; the light organic phase contains 2 H[FeCl4].6H2O and the dense organic phase contains 2 H[FeCl4].6H2O.3HCl.12H2O. The differences between these compounds are due to a high concentration of water and the HCl in the organic solvent. This causes a heterogeneous physic field, and then the third phase formation. (author)

  19. Biodegradation of halogenated organic compounds.

    Science.gov (United States)

    Chaudhry, G R; Chapalamadugu, S

    1991-03-01

    In this review we discuss the degradation of chlorinated hydrocarbons by microorganisms, emphasizing the physiological, biochemical, and genetic basis of the biodegradation of aliphatic, aromatic, and polycyclic compounds. Many environmentally important xenobiotics are halogenated, especially chlorinated. These compounds are manufactured and used as pesticides, plasticizers, paint and printing-ink components, adhesives, flame retardants, hydraulic and heat transfer fluids, refrigerants, solvents, additives for cutting oils, and textile auxiliaries. The hazardous chemicals enter the environment through production, commercial application, and waste. As a result of bioaccumulation in the food chain and groundwater contamination, they pose public health problems because many of them are toxic, mutagenic, or carcinogenic. Although synthetic chemicals are usually recalcitrant to biodegradation, microorganisms have evolved an extensive range of enzymes, pathways, and control mechanisms that are responsible for catabolism of a wide variety of such compounds. Thus, such biological degradation can be exploited to alleviate environmental pollution problems. The pathways by which a given compound is degraded are determined by the physical, chemical, and microbiological aspects of a particular environment. By understanding the genetic basis of catabolism of xenobiotics, it is possible to improve the efficacy of naturally occurring microorganisms or construct new microorganisms capable of degrading pollutants in soil and aquatic environments more efficiently. Recently a number of genes whose enzyme products have a broader substrate specificity for the degradation of aromatic compounds have been cloned and attempts have been made to construct gene cassettes or synthetic operons comprising these degradative genes. Such gene cassettes or operons can be transferred into suitable microbial hosts for extending and custom designing the pathways for rapid degradation of recalcitrant

  20. 27 CFR 31.45 - Sales of alcoholic compounds, preparations, or mixtures containing distilled spirits, wines, or...

    Science.gov (United States)

    2010-04-01

    ... compounds, preparations, or mixtures containing distilled spirits, wines, or beer. 31.45 Section 31.45..., and Persons § 31.45 Sales of alcoholic compounds, preparations, or mixtures containing distilled... distilled spirits, wines, or beer, unless those compounds, preparations, or mixtures are unfit for use...

  1. Binary Magnesium Alloys: Searching for Novel Compounds by Computational Thermodynamics

    Science.gov (United States)

    Taylor, Richard; Curtarolo, Stefano; Hart, Gus

    2011-03-01

    Magnesium alloys are among the lightest structural materials and are of considerable technical interest. We use the high-throughput framework AFLOW to make T = 0 K ground state predictions by scanning a large set of known candidate structures for thermodynamic minima. The study presented here encompasses 34 Mg-X systems of interest (X=Al, Au, Ca, Cd, Cu, Fe, Ge, Hg, Ir, K, La, Pb, Pd, Pt, Mo, Na, Nb, Os, Rb, Re, Rh, Ru, Sc, Si, Sn, Sr, Ta, Tc, Ti, V, W, Y, Zn, Zr). Avenues for further investigation revealed by this study include stable phases found in addition to experimental phases and compound forming systems thought to be either immiscible or non-compound forming. The existence of potentially novel ordered phases presents new opportunities for materials design.

  2. Machine Learning, Quantum Mechanics, and Chemical Compound Space

    OpenAIRE

    Ramakrishnan, Raghunathan; von Lilienfeld, O. Anatole

    2015-01-01

    We review recent studies dealing with the generation of machine learning models of molecular and solid properties. The models are trained and validated using standard quantum chemistry results obtained for organic molecules and materials selected from chemical space at random.

  3. Chemical behaviour of transuranic elements in the natural environment

    International Nuclear Information System (INIS)

    The chemical behaviour of transuranic elements in natural aquifer systems is governed by a variety of geochemical reactions, such as dissolution reaction (solubility), hydrolysis, complexation with inorganics or organics, redox reaction, colloid formation, geochemical interaction with surfaces of various minerals, coprecipitation, mineralisation etc. This paper reviews the present state of knowledge on some of these particular reactions. The emphasis is placed on how the individual reactions can be appraised for the long-term prediction of the geochemical behaviour of transuranic elements in the natural environment. Of the various reactions, the primary thermodynamic processes of dissolution of transuranic compounds in aquatic solution, complexation with important anions present in groundwater and colloid generation are discussed with notable examples. Various laser spectroscopy in use for the chemical speciation are mentioned briefly as for their spectroscopic capability as well as applicability. The present review discussion is primarily directed to a better understanding of the migration behaviour of transuranic elements in natural aquifer systems. (author) 100 refs

  4. Scalping of light volatile sulfur compounds by wine closures.

    Science.gov (United States)

    Silva, Maria A; Jourdes, Michaël; Darriet, Philippe; Teissedre, Pierre-Louis

    2012-11-01

    Closures have an important influence on wine quality during aging in a bottle. Closures have a direct impact on oxygen exposure and on volatiles scavenging in wine. Model wine solution soaking assays of several types of closures (i.e., natural and technical cork stoppers, synthetic closures, screw caps) with two important wine volatile sulfur compounds led to a considerable reduction in their levels. After 25 days, cork closures and synthetic closures, to a lesser extent, have significantly scavenged hydrogen sulfide and dimethyl sulfide. These compounds have a determinant impact on wine aging bouquet, being largely responsible for "reduced off-flavors". Hydrogen sulfide levels are often not well correlated with the exposure of wine to oxygen or with the permeability of the closure. Its preferential sorption by some types of closures may explain that behavior. Scalping phenomenon should be taken into account when studying wine post-bottling development. PMID:23072649

  5. Sanitary Assessment of Hazardous Materials Exposed To Highly Toxic Chemical Compounds

    International Nuclear Information System (INIS)

    Industrial or terroristic accidents in which toxic chemicals (TC) are the main or attendant damaging factors should be regarded as a new challenge for experts, because of little knowledge on the methodology to estimating the long-term risk for humans due to contamination of the building materials and environment. In the Russian Federation, there appeared to be a kind of model systems for developing an algorithm for solving these or similar problems. Under dismantling and liquidation of the former facilities for chemical weapon production (FCWP) the building materials are regarded as potential waste products the fate of which (processing, warehousing, utilization, and destruction) is dependent on their possible hazard for human population and environment. The standard approaches for hazard assessment of waste products of the FCWP turned out to be insufficient. When conducting the present work, the following problems have been solved: 1. Selection of representative samples taking into consideration a diversity of construction materials, great quantities of potentially toxic waste materials, information on the production conditions, breakdowns in the process of production, accidents, composition of the decontaminators used, decontamination frequency, etc. 2. Analysis of TC in composite matrixes complicated by the following problems: extraction, masking effects of concomitant components during indirect analysis, lack of certified methods of direct analysis of TC, discrepancy of results of GC and direct GCMS analysis, low sensitivity of GCMS analysis, big volume of samples (more than 0.5 kg), heterogeneity of physical-chemical properties of different matrixes influencing the process of degradation of TC. 3. Hazard assessment of the wastes in toxic-and-sanitary experiment relying on non-specific signs of intoxication due to relatively low percentage of TC and masking effects of various matrix components. Application of the integral toxicity tests with soil

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

    Directory of Open Access Journals (Sweden)

    Nalisha, I.

    2006-01-01

    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.

  7. Passive sampling of selected endocrine disrupting compounds using polar organic chemical integrative samplers

    International Nuclear Information System (INIS)

    Two types of polar organic chemical integrative samplers (pharmaceutical POCIS and pesticide POCIS) were examined for their sampling efficiency of selected endocrine disrupting compounds (EDCs). Laboratory-based calibration of POCISs was conducted by exposing them at high and low concentrations of 14 EDCs (4-alkyl-phenols, their ethoxylate oligomers, bisphenol A, selected estrogens and synthetic steroids) for different time periods. The kinetic studies showed an integrative uptake up to 28 days. The sampling rates for the individual compounds were obtained. The use of POCISs could result in an integrative approach to the quality status of the aquatic systems especially in the case of high variation of water concentrations of EDCs. The sampling efficiency of POCISs under various field conditions was assessed after their deployment in different aquatic environments. - Calibration and field performance of polar organic integrative samplers for monitoring EDCs in aquatic environments

  8. Relationship between chemical structure and the occupational asthma hazard of low molecular weight organic compounds

    OpenAIRE

    Jarvis, J; Seed, M; Elton, R; Sawyer, L.; Agius, R.

    2005-01-01

    Aims: To investigate quantitatively, relationships between chemical structure and reported occupational asthma hazard for low molecular weight (LMW) organic compounds; to develop and validate a model linking asthma hazard with chemical substructure; and to generate mechanistic hypotheses that might explain the relationships.

  9. Chemical evolution and the preservation of organic compounds on Mars

    Science.gov (United States)

    Kanavarioti, Anastassia; Mancinelli, Rocco L.

    1989-01-01

    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.

  10. Phases of Environmental Evolution Indicated by Primary Chemical Elements and Paleontological Records in the Upper Pleistocene-Holocene Series for the Salawusu River Valley, China

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Studies of lithology, sedimentary facies and the distribution regularity of SiO2 and Al2O3 contents and Al2O3/SiO2 ratio allow us to divide the Upper Pleistocene-Holocene Series represented by the Milanggouwan section in China's Salawusu River valley into six segments: MGS1, MGS2, MGS3,MGS4, MGS5 and MGS6. The boundary ages for MGS1 (the Dishaogouwan and Dagouwan Formations), MGS2 (the upper Chengchuan Formation), MGS3 (the middle Chengchuan Formation),MGS4 (the lower Chengchuan Formation), MGS5 (most strata of the Salawusu Formation) and MGS6 (the bottom of the Salawusu Formation and the top of the Lishi Formation) correspond to those of MIS1, MIS2, MIS3, MIS4, MIS5 and MIS6, respectively, from deep sea sediments or continental glaciers. MGS5 can be subdivided into five subsegments (MGS5a, MGS5b, MGS5c,MGS5d and MGS5e) and the boundary ages of these subsegments correspond to those of MIS5a,MIS5b, MIS5c, MIS5d and MIS5e, respectively. Based on the paleoenvironment and paleoecology indicated by the primary chemical elements, fossil vertebrates, mollusks and pollen grains, we hypothesize that MGS1, MGS2, MGS3, MGS4, MGS5 and MGS6 and the subsegments of MGS5 match the corresponding stages for oxygen isotopes in the deep sea sediments and continental glaciers,and the substages of MIS5 in terms of climatic characters, further explaining the phenomena that determined the formation of the late Quaternary strata and the paleontology of the Salawusu River valley. These phenomena relate to fluctuations in the global climate (and particularly in the East Asian monsoon) during the glacial and interglacial periods.

  11. Rescuing compound bioactivity in a secondary cell-based screening by using γ-cyclodextrin as a molecular carrier

    Science.gov (United States)

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

    2015-01-01

    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

  12. Diffractometric method for obtaining of x-ray diffraction patterns of transplutonium element compounds

    International Nuclear Information System (INIS)

    Method allowing to carry out X-ray radiographic investigations of powders of high radioactive α-sources (transuranium and transplutonium compounds) by the diffractometric method have been developed. The method is tested for three americium compounds crystallizing in different syngonies - dioxide, formiate, oxalate. The substance quantity necessary for analysis is 0.5-1 mg. The investigations can be carried out with diffractometers of general purpose of DRON-UMI and DRON-20 types

  13. Influence of UF4 physico-chemical properties on the assessment of the chronic exposure to this compound

    International Nuclear Information System (INIS)

    A method was developed in order to assess uranium exposure hazards at work stations based on the industrial experience acquired by Comurhex Malvesi at Narbonne. Applied to uranium tetrafluoride (UF4) the method involves 4 steps: 1. characterization of the industrial compound, including its physico-chemical properties (density, surface area, X-ray spectrum and uranium enrichment); 2. assessment of work station concentrations and particle size distribution (AMAD); 3. In vitro biological solubility with different synthetic fluids such as Gamble solutions with different gases or compounds added (oxygen or superoxide ions O2-) in order to determine the solubility class D, W or Y; 4. workers' monitoring by routine measurements of urinary excretion completed, if necessary, by fecal excretion and γ-spectrometry. Results and present data on UF4 are presented. 3 tabs., 4 figs

  14. Characterization of rhenium compounds obtained by electrochemical synthesis after aging process

    International Nuclear Information System (INIS)

    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(ReO4)H2O. - Graphical abstract: Rhenium oxides were electrodeposited on a copper surface and after environmental aging was formed the H(ReO4)H2O 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(ReO4)H2O compound

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

    DEFF Research Database (Denmark)

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

    2013-01-01

    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...

  16. 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

    2009-12-19

    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

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

    International Nuclear Information System (INIS)

    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 are calculated directly from a simple analytical expression. Atomic 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 equal 1%, in the energy range from 1 KeV to 1 GeV. The complete source listing of the program PHOTAC is included

  18. Fate modelling of chemical compounds with incomplete data sets

    DEFF Research Database (Denmark)

    Birkved, Morten; Heijungs, Reinout

    2011-01-01

    , and to provide simplified proxies for the more complicated “real”model relationships. In the presented study two approaches for the reduction of the data demand associated with characterization of chemical emissions in USEtoxTM are tested: The first approach yields a simplified set of mode of entry...... specific meta-models with a data demand of app. 63 % (5/8) of the USEtoxTM characterization model. The second yields a simplified set of mode of entry specific meta-models with a data demand of 75 % (6/8) of the original model. The results of the study indicate that it is possible to simplify...

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

    Science.gov (United States)

    Specian, Vânia; Sarragiotto, Maria Helena; Pamphile, João Alencar; Clemente, Edmar

    2012-01-01

    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. PMID:24031942

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

    Science.gov (United States)

    Specian, Vânia; Sarragiotto, Maria Helena; Pamphile, João Alencar; Clemente, Edmar

    2012-07-01

    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 (1)H and (13)C 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. PMID:24031942

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

    Directory of Open Access Journals (Sweden)

    Vânia Specian

    2012-09-01

    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.

  2. Structure of organometallic compounds obtained by plasma of titanium isopropoxide

    International Nuclear Information System (INIS)

    This work presents a study on the synthesis and characterization of organometallic compounds of titanium oxide obtained from glow discharges of titanium tetraisopropoxide (TTIP) and water on glass and polyethylene. The objective is the synthesis of titanium oxide particles which can be fixed on different supports for use in further studies of contaminants degradation in effluent streams. The synthesis was carried out by plasma in a glass tubular reactor of 750 cm3 and 15 cm length at 10-1 mbar with power between 100 and 150 W during 2, 3 and 4 h. The precursors were TTIP and water vapor. TTIP is an organometallic compound composed of a central atom of Ti surrounded by 4 O atoms, which in turn are connected with chains of 3 C (propane s). The objective is the use of plasma collisions to separate the organic and inorganic phases of TTIP, so that both structure independently in a single material. The result was the formation of white titanium oxide powder composed with agglomerates of spherical particles with average diameter between 160 and 452 nm adhered to small films. The agglomerates have a tendency to change from film to particles with the energy applied to the synthesis. The study of the chemical structure showed a great presence of O2-Ti-O2 (Ti surrounded by O) which can be found in most titanium oxides. Other chemical groups belonging to the organic phase were C=C=C, C=C=O and C2-C-Ch appearing from the dehydrogenation of TTIP, which can be a possible precursor of this reactions kind. The structural superficial analyses showed that the atomic composition varies according to type of substrate used. The greatest content of Ti was obtained on glass substrates. However, the synthesis conditions had not evident effect in the participation of chemical states found in the inorganic phase. The crystalline studies indicated that the material is amorphous, although the de convoluted X-ray spectra showed that the synthesized titanium oxides on glass tend to anatase

  3. Phenolic derivatives and other chemical compounds from Cochlospermum regium

    International Nuclear Information System (INIS)

    This study describes the chemical investigation of the ethyl acetate fraction obtained from the hydroethanolic extract of the xylopodium of Cochlospermum regium (Mart. and Schr.) Pilger, which has been associated with antimicrobial activity. Phytochemical investigation produced seven phenol derivatives: ellagic acid, gallic acid, dihydrokaempferol, dihydrokaempferol-3-ο-β-glucopyranoside, dihydrokaempferol-3-ο-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-ο-β-(6-galloyl)-glucopyranoside is reported here for the first time in the literature (author)

  4. Model steatogenic compounds (amiodarone, valproic acid, and tetracycline alter lipid metabolism by different mechanisms in mouse liver slices.

    Directory of Open Access Journals (Sweden)

    Ewa Szalowska

    Full Text Available Although drug induced steatosis represents a mild type of hepatotoxicity it can progress into more severe non-alcoholic steatohepatitis. Current models used for safety assessment in drug development and chemical risk assessment do not accurately predict steatosis in humans. Therefore, new models need to be developed to screen compounds for steatogenic properties. We have studied the usefulness of mouse precision-cut liver slices (PCLS as an alternative to animal testing to gain more insight into the mechanisms involved in the steatogenesis. To this end, PCLS were incubated 24 h with the model steatogenic compounds: amiodarone (AMI, valproic acid (VA, and tetracycline (TET. Transcriptome analysis using DNA microarrays was used to identify genes and processes affected by these compounds. AMI and VA upregulated lipid metabolism, whereas processes associated with extracellular matrix remodelling and inflammation were downregulated. TET downregulated mitochondrial functions, lipid metabolism, and fibrosis. Furthermore, on the basis of the transcriptomics data it was hypothesized that all three compounds affect peroxisome proliferator activated-receptor (PPAR signaling. Application of PPAR reporter assays classified AMI and VA as PPARγ and triple PPARα/(β/δ/γ agonist, respectively, whereas TET had no effect on any of the PPARs. Some of the differentially expressed genes were considered as potential candidate biomarkers to identify PPAR agonists (i.e. AMI and VA or compounds impairing mitochondrial functions (i.e. TET. Finally, comparison of our findings with publicly available transcriptomics data showed that a number of processes altered in the mouse PCLS was also affected in mouse livers and human primary hepatocytes exposed to known PPAR agonists. Thus mouse PCLS are a valuable model to identify early mechanisms of action of compounds altering lipid metabolism.

  5. Separation of rare earthes by extraction with neutral organophosphorus compounds in presence of complexones

    Science.gov (United States)

    Kopyrin, A. A.; Pyartman, A. K.; Keskinov, V. A.

    1999-01-01

    Physico-chemical and mathematical models of distribution of lanthanides(III) between watersalt solutions, containing salting-out agents, complexones (ethylendiaminetetraacetic (EDTA) and diethylen-thriaminepentaacetic acids (DTPA)) and neutral organophosphorus compounds (NOPC) are introduced. Examples of separation of rare earth elements concentrates with application of NOPC, complexones and ammonium nitrate is considered.

  6. Identification and quantification of individual chemical compounds in biogenic secondary organic aerosols using GCxGC-VUV/EI-HRTOFMS

    Science.gov (United States)

    Decker, M.; Worton, D. R.; Isaacman, G. A.; Chan, A. W.; Ruehl, C.; Zhao, Y.; Wilson, K. R.; Goldstein, A. H.

    2012-12-01

    Atmospheric aerosols have adverse effects on human health and air quality and affect radiative forcing and thus climate. While the organic fraction of aerosols is substantial, the sources and chemistry leading to the formation of secondary organic aerosols are very poorly understood. Characterizing individual compounds present in organic aerosol provides insights into the sources, formation mechanisms and oxidative transformations that have taken place. Fifteen aerosol samples collected over a 5 day period at the Blodgett Forest Research Station in the Sierra Nevada Mountains, part of the Biosphere Effects on Aerosols and Photochemistry Experiment (BEARPEX) in July 2009, were analyzed using comprehensive two dimensional gas chromatography with high resolution time of flight mass spectrometry (GCxGC-HRTOFMS). Approximately 600 compounds were observed in each sample as significant peaks in the chromatogram. Of these, around a third were identified by matching the unique electron ionization (EI) mass spectrum of each compound to the NIST library of characteristic fragmentation patterns. One filter sample was also analyzed using vacuum ultraviolet ionization (VUV) instead of EI. This 'soft' ionization technique results in much less fragmentation yielding the molecular ion of each compound, from which the exact mass was determined. If the formula of the EI library matched compound equaled the high mass resolution VUV molecular weight within a certain tolerance (< 30 ppm), then the library match was considered confirmed; 226 compounds were identified in this way. Using the VUV technique 234 additional compounds that were not in the EI mass spectral database were assigned chemical formulas based on the observed molecular weights. The chemical formulas in conjunction with the location of the compound in the GCxGC chromatogram were used to provide further classification of these compounds based on their likely functionalization. The broad array of observed oxygenated

  7. Isoperibol microcalorimeter for measuring enthalpies of solution of radioactive elements and compounds

    International Nuclear Information System (INIS)

    An isoperibol solution microcalorimeter for measuring enthalpies of solution of submilligram masses of radioactive elements and compounds is described. The microcalorimeter vessel is fabricated from tantalum metal and has an operating volume of 5 cm3. Its energy equivalent is 24 J K-1 when containing 5 cm3 of water. The thermal leakage modulus is 1.7 x 10-4 s-1. The sensitivity of temperature measurement is about 1 x 10-5 K. The facility has the capability for computer-assisted acquisition of results and analysis. The performance of the calorimeter was determined by measuring the enthalpies of solution ΔHsub(soln) of tris(hydroxymethyl)aminomethane and of magnesium metal in aqueous hydrochloric acid. The first experiments to measure the enthalpy of solution of 248Cm metal in 1.0 mol dm-3 HCl at 298.15 K yielded a value of - 606.5 kJ mol-1. (author)

  8. Adsorption of bacteriocins by ingestible silica compounds.

    Science.gov (United States)

    Wan, J; Gordon, J; Hickey, M W; Mawson, R F; Coventry, M J

    1996-08-01

    Bacteriocins including nisin, pediocin PO2, brevicin 286 and piscicolin 126 were adsorbed from culture supernates by various food-grade porous silica anti-caking agents and the food colourant, titanium dioxide. All the porous silica (calcium silicate or silicon dioxide) materials showed substantial capacity in adsorbing bacteriocin activities from the culture supernate and biological activity was recovered in the adsorbents. In contrast, the food colourant titanium dioxide adsorbed most of the bacteriocin activity from the supernate, with minimal biological activity retained in the adsorbent. Experiments with piscicolin 126 showed that optimum adsorption could be achieved with Micro-Cel E within 30 min, independent of the supernate pH (2.0-10.0). Piscicolin activity of up to 5 x 10(7) AU g(-1) of Micro-Cel E was obtained after adsorption from culture supernates and the adsorbed piscicolin demonstrated substantial biological activity against Listeria monocytogenes in both broth and a milk growth medium. PMID:8926221

  9. Evaluation of elemental and compound semiconductors for X-ray digital radiography

    Energy Technology Data Exchange (ETDEWEB)

    Bencivelli, W. (Ist. di Patologia Speciale Medica e Methodologia Clinica, Univ. Pisa (Italy) INFN, Pisa (Italy)); Bertolucci, E.; Messineo, A.; Rosso, V.; Stefanini, A. (Dipt. di Fisica, Univ. Pisa (Italy) INFN, Pisa (Italy)); Bottigli, U.; Randaccio, P. (Ist. di Fisica, Univ. Cagliari (Italy) INFN, Cagliari (Italy)); Del Guerra, A.; Russo, P. (Dipt. di Scienze Fisiche, Univ. Napoli (Italy) INFN, Napoli (Italy)); Nelson, W.R. (SLAC, Stanford, CA (United States))

    1991-12-01

    We present a comparative study of the performance of elemental and compound solid state crystals of possible use in X-ray digital radiography. The general purpose EGS4 code was used to simulate photon-electron transport in the energy range 20 to 60 keV. The efficiency and the energy resolution, as a function of X-ray energy, are calculated and correlated to the different physical characteristics of the crystals considered. (orig.).

  10. First principles calculation of material properties of group IV elements and III-V compounds

    OpenAIRE

    Malone, Brad Dean

    2012-01-01

    This thesis presents first principles calculations on the properties of group IV elements and group III-V compounds. It includes investigations into what structure a material is likely to form in, and given that structure, what are its electronic, optical, and lattice dynamical properties as well as what are the properties of defects that might be introduced into the sample. The thesis is divided as follows:Chapter 1 contains some of the conceptual foundations used in the present work. These ...

  11. Method development for the odor-active compound determination by gas chromatography/flame ionization detection/olfactometry

    Energy Technology Data Exchange (ETDEWEB)

    Kim, M.G.; Jung, Y.R.; Seo, Y.M.; Yang, H.H. [Kangwon National University, Chunchon (Korea)

    2001-04-01

    Odor-active compounds are complex in a sample. These compounds are usually analyzed by GC or GC/MSD while such analytical measurement can quantify specific volatile organic compounds, it has limitations in identifying odor-active compounds. To resolve this problem, GC-Sniffing or GC-Olfactometry method has been attempted. In this study, GC/FID/Olfactometry system was developed. This system can simultaneously sniff and detect GC effluents by traditional GC combined with human olfactory system. The time gap between FID and ODP response was dependent on the kinds and concentrations of chemicals and panel, with more volatile, stronger and shorten breath cycle of panel showing narrow time gap. Thus, clear relationship between FID and ODP should be considered to identify the odor-active compounds. (author). 33 refs., 1 tab., 7 figs.

  12. Transplacental Transfer of Perfluorinated Compounds

    OpenAIRE

    Adhikari, M.

    2015-01-01

    Humans are exposed to chemical carcinogens and endocrine disruptors for instances through environment and diet they consume. Special attention should be paid to pregnant mothers in whom consumption of any harmful compounds can lead to adverse effects in a new born baby as it is believed that these compounds pass through the placenta. The developing foetus is vulnerable to toxic and teratogenic effects and the prenatal exposure of chemicals might lead to developmental changes or even increase ...

  13. Ratio variation of electron capture probability to positron decay probability for 68Ga in chemical compounds

    International Nuclear Information System (INIS)

    The change of 68 Ga gamma-line intensities in different chemical compounds is studied.Electron capture (EC) competes with 68 Ga β+ decay. The effect of chemical environment on the probabilities of these processes is different. Radioactive sources are prepared in the form of GeS and GeO2 compounds with 68 Ge (T1/2=288 days; the decay is due to EC with 68Ga formation in the ground state). The measured value of intensity change δI/I for 68 Ga in GeS relative to GeO equals (11+-3)x10-4

  14. Chemical Compound Navigator: A Web-Based Chem-BLAST, Chemical Taxonomy-Based Search Engine for Browsing Compounds

    Czech Academy of Sciences Publication Activity Database

    Prasanna, M. D.; Vondrášek, Jiří; Wlodawer, A.; Rodriguez, H.; Bhat, T. N.

    2006-01-01

    Roč. 63, č. 4 (2006), s. 907-917. ISSN 0887-3585 Institutional research plan: CEZ:AV0Z40550506 Keywords : HIV * AIDS * drug discovery * chemical data-tree Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.730, year: 2006

  15. Creating an Adaptive Technology Using a Cheminformatics System to Read Aloud Chemical Compound Names for People with Visual Disabilities

    Science.gov (United States)

    Kamijo, Haruo; Morii, Shingo; Yamaguchi, Wataru; Toyooka, Naoki; Tada-Umezaki, Masahito; Hirobayashi, Shigeki

    2016-01-01

    Various tactile methods, such as Braille, have been employed to enhance the recognition ability of chemical structures by individuals with visual disabilities. However, it is unknown whether reading aloud the names of chemical compounds would be effective in this regard. There are no systems currently available using an audio component to assist…

  16. [Assessment of the relationship of properties of chemical compounds and their toxicity to a unified hygienic standardization for chemicals].

    Science.gov (United States)

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

    2013-01-01

    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 PMID:24003710

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

    Science.gov (United States)

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

    2012-03-01

    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. PMID:22196043

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

    CERN Document Server

    Haaland, Arne

    2008-01-01

    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

  19. First selection of the LLFP iodine compound by the literature on this subject

    International Nuclear Information System (INIS)

    The Partitioning and Transmutation (P and T) for radionuclides included in high level has been researched in many countries. This technology for the radionuclides consists of partitioning them to several groups according to their half-lives and purposes of utilization an transmutating minor actinides (MA) and long lived fission products (LLFP) to short lived or stable nuclides. Japan Nuclear Cycle Development Institute (JNC) made a plan to develop this technology in the Feasibility Study for Fast Reactors and Related Fuel Cycle (FS), in cooperation with basic research groups. The main objective of JNC is to transmutate MA and LLFP in fast reactor. And this research was planned to carry out, taking into account not only reduction of environmental burden and nuclear non-proliferation but also technical realization and economics. As a part of the research, the development of the elements for irradiation tests has just stated. According to the gained results of FS. The LLFPs, which have a possibility to realize the transmutation from the view point of nuclear physics, are 129I and 99Tc. Therefore, it was tried to select iodine chemical compounds fitted for transmutation by means of literature survey, because the half-life of129I is long and the effect of radiation is comparatively hard. The literature survey was performed from the viewpoint of five properties, that is, nuclear physics, thermal phase change, chemical stability, fabrication, applicability to cycle use. As a result, 8 chemical compounds, namely, MgI2, KI, NiI2, CuI, RbI, YI3, MoI2, BaI2 were selected as target materials from 32 candidates. (author)

  20. 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

    2012-06-01

    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.

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

    Directory of Open Access Journals (Sweden)

    Irina Balga

    2014-12-01

    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.

  2. [Chemical Loss of Volatile Organic Compounds and Its Impact on the Formation of Ozone in Shanghai].

    Science.gov (United States)

    Wang, Hong-li

    2015-09-01

    The spatial characterization of ozone (O3) and its precursors was studied based on the field measurements in urban and rural areas of Shanghai during the summer of 2014. The chemical loss of volatile organic compounds (VOCs) was estimated by the parameterization method. The mixing ratio of VOCs was 20 x 10(-9) in urban area and 17 x 10(-9) in the west rural area during the measurements. The average values of the maximum incremental reactivity were comparable in urban and rural areas, namely 5. 0 mol.mol-1 (O3/VOCs). By contrast, the chemical loss of VOCs was 8. 3 x 10(-9) in west rural area, which was two times as that in urban area. The more chemical loss of VOCs was probably one of the important reasons leading to the higher O3 concentration in west rural area. The regional transport might be important reason of the variation of O3 in the eastern coastal rural area. The chemical loss of VOCs showed good agreement with the local formation of O3 in both urban and rural areas, suggesting a similar efficiency of O3 formation from the chemical loss of VOCs. Among the chemical loss, aromatics and alkenes are the dominant VOC species of the atmospheric chemistry which accounts for more than 90% . The diurnal profile of VOC chemical loss matched well with the production of O3 with one-hour postponement. PMID:26717674

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

    Science.gov (United States)

    De Cat, Cecile; Klepousniotou, Ekaterini; Baayen, R Harald

    2015-01-01

    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 vs. 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, analyzed 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 violation condition (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. The pattern of results for the German speakers in the violation condition suggested a strong conflict arising due to licit constituents being

  4. Chemical and Spectroscopic Studies of Carotenoids and Related Compounds

    OpenAIRE

    Lutnæs, Bjart Frode

    2004-01-01

    Structure elucidation of charge delocalised carotenoid mono- and dications by NMR and VIS/NIR spectroscopy. Studies of the nucleophilic reactions of these cations. Studies of the β,β-carotene-iodine complex. Isolation and anmalysis of new carotenoid glucoside esters from extremophilic bacteria.

  5. Influence of various chemical compounds on postharvest longevity of cut leaves of Waldsteinia geoides Willd.

    Directory of Open Access Journals (Sweden)

    Maria P. Ulczycka-Walorska

    2014-09-01

    Full Text Available The influence of conditioning and different methods of application of chemical compounds on cut leaves of Waldsteinia geoides was assessed. Gibberellic acid and benzyladenine at a concentration of 50 or 100 mg × dm-3, and 8-hydroxyquinoline sulphate at a concentration of 200 mg × dm-3 were used in the process of conditioning. The leaves were conditioned in two different ways. In the first one, half of leaf stalks were soaked for 24 hours. In the latter, whole leaf blades were dipped for thirty seconds. Cut leaves were stored either in water or in the solution of 8-hydroxyquinoline sulphate at a concentration of 200 mg × dm-3. It was both the chemical compounds applied and the application method that influenced the postharvest longevity of the leaves. The leaves conditioned in 8HQS and stored in water, those conditioned in BA at a concentration of 50 mg × dm-3 and stored in 8HQS, and those which were not conditioned and stored in 8HQS exhibited the highest level of postharvest longevity. The application of 8HQS for conditioning had a favorable effect on the increase in the weight of Waldsteinia geoides cut leaves. 8HQS applied in storing resulted in a smaller decrease in the values of the leaf greenness index.

  6. Singular Vector Based Targeted Observations of Atmospheric Chemical Compounds

    OpenAIRE

    Goris, Nadine

    2010-01-01

    Measurements of the earth's environment provide only sparse snapshots of the state of the system due to their insufficient temporal and spatial density. In face of these limitations, the measurement configurations need to be optimized to get a best possible state estimate. One possibility to optimize the state estimate is provided by targeted observations of sensitive system states, where measurements are of great value for forecast improvements. In the recent years, numerical weather predict...

  7. 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

    2004-01-01

    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.

  8. Toxic Compounds Analysis by High Performance Liquid Chromatography

    OpenAIRE

    Hideharu Shintani

    2014-01-01

    I have studied the characteristics of toxic compounds from the sterilized medical devices or dental material, which migrated into patient’s body fluid and evaluated if the migrated amount is risky or not. I have studied several sorts of toxic compounds. They are 4,4’-methylenedianiline (MDA), bisphenol A, phthalate esters, methylmethacrylate (MMA), N,N’-dimethyl p-toluidine (DMPT), benzoly peroxide (BPO), 4,4’-dihydroxydiphenyl sulfone, 4-...

  9. Intercalation compounds involving inorganic layered structures

    Directory of Open Access Journals (Sweden)

    CONSTANTINO VERA R. L.

    2000-01-01

    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.

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

    Directory of Open Access Journals (Sweden)

    Ana Lígia Leandrini de Oliveira

    2012-01-01

    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.

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

    International Nuclear Information System (INIS)

    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)

  12. 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: hosana@fcfrp.usp.br [Instituto de Botanica, Sao Paulo, SP (Brazil). Secao de Ficologia

    2012-07-01

    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)

  13. Organic Compounds in Carbonaceous Meteorites

    Science.gov (United States)

    Cooper, Grorge

    2001-01-01

    Carbonaceous meteorites are relatively enriched in soluble organic compounds. To date, these compounds provide the only record available to study a range of organic chemical processes in the early Solar System chemistry. The Murchison meteorite is the best-characterized carbonaceous meteorite with respect to organic chemistry. The study of its organic compounds has related principally to aqueous meteorite parent body chemistry and compounds of potential importance for the origin of life. Among the classes of organic compounds found in Murchison are amino acids, amides, carboxylic acids, hydroxy acids, sulfonic acids, phosphonic acids, purines and pyrimidines (Table 1). Compounds such as these were quite likely delivered to the early Earth in asteroids and comets. Until now, polyhydroxylated compounds (polyols), including sugars (polyhydroxy aldehydes or ketones), sugar alcohols, sugar acids, etc., had not been identified in Murchison. Ribose and deoxyribose, five-carbon sugars, are central to the role of contemporary nucleic acids, DNA and RNA. Glycerol, a three-carbon sugar alcohol, is a constituent of all known biological membranes. Due to the relative lability of sugars, some researchers have questioned the lifetime of sugars under the presumed conditions on the early Earth and postulated other (more stable) compounds as constituents of the first replicating molecules. The identification of potential sources and/or formation mechanisms of pre-biotic polyols would add to the understanding of what organic compounds were available, and for what length of time, on the ancient Earth.

  14. Anthropogenic pressure in a Portuguese river: Endocrine-disrupting compounds, trace elements and nutrients.

    Science.gov (United States)

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

    2016-10-14

    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. PMID:27411033

  15. New clues on carcinogenicity-related substructures derived from mining two large datasets of chemical compounds.

    Science.gov (United States)

    Golbamaki, Azadi; Benfenati, Emilio; Golbamaki, Nazanin; Manganaro, Alberto; Merdivan, Erinc; Roncaglioni, Alessandra; Gini, Giuseppina

    2016-04-01

    In this study, new molecular fragments associated with genotoxic and nongenotoxic carcinogens are introduced to estimate the carcinogenic potential of compounds. Two rule-based carcinogenesis models were developed with the aid of SARpy: model R (from rodents' experimental data) and model E (from human carcinogenicity data). Structural alert extraction method of SARpy uses a completely automated and unbiased manner with statistical significance. The carcinogenicity models developed in this study are collections of carcinogenic potential fragments that were extracted from two carcinogenicity databases: the ANTARES carcinogenicity dataset with information from bioassay on rats and the combination of ISSCAN and CGX datasets, which take into accounts human-based assessment. The performance of these two models was evaluated in terms of cross-validation and external validation using a 258 compound case study dataset. Combining R and H predictions and scoring a positive or negative result when both models are concordant on a prediction, increased accuracy to 72% and specificity to 79% on the external test set. The carcinogenic fragments present in the two models were compared and analyzed from the point of view of chemical class. The results of this study show that the developed rule sets will be a useful tool to identify some new structural alerts of carcinogenicity and provide effective information on the molecular structures of carcinogenic chemicals. PMID:26986491

  16. NMR spectroscopy of organic compounds of selenium and tellurium. Communication 9. Chemical shifts of 13C in isological series of unsaturated ethers, sulfides, selenides and tellurides

    International Nuclear Information System (INIS)

    The effects of heteroatoms Eh(Eh=O, S, Se, Te) on 13C chemical shifts in eleven isological series of R1-Eh-R2 unsaturated compounds are compared. A linear relation between 13C nuclei screening and tEh electronegativity is observed. An assumption is suggested that both likeness of the effects of 6A and 7A group elements on 13C chemical shifts of R1 and R2 substituents and their difference for elements of the 4A group are caused by unbonded interactions of the substituents with unshared electron pairs of heteroatoms

  17. 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)

    2001-01-01

    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).

  18. 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;

    2013-01-01

    . 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...

  19. The stopping power and carbon ion ranges in elements and compounds

    International Nuclear Information System (INIS)

    Possibility of the heavy ions stopping cross sections calculation are discussed. The stopping ppower and C12 ions ranges are evaluated using the protons stopping data in matter and Pirson's and Blanns formula for the effectvive charge. The energy losses due to the elastic collisions with atoms have been taken into account in low energies. The RBregg's rule was used to calculate the stopping power of compounds. The comparison with the evailable data showed a good agreement. The C12 ions ranges with energies from 0.01 to 10 NMeV/nucleon for elements from hydrogen to uranium and several compounds are tabulated. The C12 ions energy losses in the layers of definite thickness can be determined using these tables

  20. 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.

    1996-10-17

    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.

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

    OpenAIRE

    Specian, Vânia; Sarragiotto, Maria Helena; Pamphile, João Alencar; Edmar CLEMENTE

    2012-01-01

    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 anamorph...

  2. Study of the transport of mercurial compounds by seric proteins

    International Nuclear Information System (INIS)

    A bond between the seric proteins and various mercurial compounds labeled with the radioisotopes 203Hg and 197Hg was demonstrated by means of research methods specific to radioactivity combined with protein separation techniques. In the course of this study it was shown how strongly the composition of the buffer during electrophoretic migration influences the transport of certain organo-mercurial compounds by the seric proteins. By means of a thioloprive: N - ethyl - maleimide, labeled with 14C, it was proved that the bonding sites between the proteins and the mercurial compounds were the thiol groups of the proteins but that other bonding sites, in particular the amino groups, could also be involved. (author)

  3. Process of forming compounds using reverse micelle or reverse microemulsion systems

    Science.gov (United States)

    Linehan, John C.; Fulton, John L.; Bean, Roger M.

    1998-01-01

    The present invention is directed to a process for producing a nanometer-sized metal compound. The process comprises forming a reverse micelle or reverse microemulsion system comprising a polar fluid in a non-polar or low-polarity fluid. A first reactant comprising a multi-component, water-soluble metal compound is introduced into the polar fluid in a non-polar or low-polarity fluid. This first reactant can be introduced into the reverse micelle or reverse microemulsion system during formation thereof or subsequent to the formation of the reverse micelle or microemulsion system. The water-soluble metal compound is then reacted in the reverse micelle or reverse microemulsion system to form the nanometer-sized metal compound. The nanometer-sized metal compound is then precipitated from the reverse micelle or reverse microemulsion system.

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

    Directory of Open Access Journals (Sweden)

    Armando A. Durant

    2012-11-01

    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.

  5. Action of Selenium Compounds on the Cellular Metabolism by Microcalorimetry

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    A new method is introduced to study the action between biomaterials and organism.By using an LKB-2277 bioactivity monitor and ampoule method,the fundamental thermogenesis curves of the metabolic process of pk-15 and the toxic effect of three kinds of selenomorpholine compounds on it were studied at 37℃.From the thermogenesis curves,the heat released by pk-15 metabolism was calculated.The results show that the selenium compounds all have toxic action on the metabolism process of pk-15 at the range of experimental concentrations.The sequence of the toxic action of selenium compounds is:Na2SeO3>β-(N-selenomorpholine)-ethyl phenylketone hydrochloride>selenomorpholine.

  6. Degradation of Refractory Organic Compounds in Aqueous Wastes employing a combination of biological and chemical treatments

    OpenAIRE

    Chindris, Anuta

    2011-01-01

    In this study the removal of refractory organic compounds (ROCs) in Aqueous Wastes (AW) employing a combination of biological and chemical treatment were investigated at Department of Chemical Engineering and Materials Science, University of Cagliari, Italy and Department of Engineering, Oxford University, UK. The main objectives were to stimulate and optimise the degradation of ROCs with efficient removal of them in AW. This project is divided in two sections, a theoreti...

  7. Sexual Differences in Chemical Composition and Aroma-active Compounds of Essential Oil from Flower Buds of Eurya japonica.

    Science.gov (United States)

    Miyazawa, Mitsuo; Usami, Atsushi; Tanaka, Takio; Tsuji, Kaoru; Takehara, Manami; Hori, Yuki

    2016-04-01

    This study was conducted to determine the composition of essential oil from buds of male and female Eurya japonica flowers and to determine the aroma-active compounds of this plant by gas chromatography-mass spectrometry (GC-MS), sensory evaluation, and odor activity values (OAV). The oils contained eighty-five compounds. We identified for the first time forty-four compounds in E. japonica. Through sensory evaluation, nineteen aroma-active compounds were identified by gas chromatography-olfactometry (GC-O). Because the chemical composition can affect the interaction between plants and herbivorous insects, our results suggest that essential oils from male and female flower buds of E. japonica differently affect herbivores. Sexual differences in essential oils deserve further investigations in this plant-insect system. PMID:26972466

  8. Measurement of the radiative L3-M vacancy transfer probabilities of some 4f elements and compounds using Indus-2 synchrotron radiation

    Science.gov (United States)

    Krishnananda; Mirji, Santosh; Badiger, N. M.; Tiwari, M. K.

    2016-08-01

    The L X-ray intensity ratios (ILα/ILl, ILα/ILβ, ILα/ILγ) and the radiative L3-M vacancy transfer probabilities (ηL3-M) of some 4f elements such as Gd, Tb, Ho and compounds; Pr2O3, Pr2(CO3)3·8H2O, Nd2O3, Sm2O3, Sm2(CO3)3·2.85H2O, Sm2(SO4)3·8H2O, Gd2(CO3)3, Tb2O3, Dy2(SO4)3, Ho2O3 and HoF3 have been measured using Indus-2 synchrotron radiation. The elements and compounds are excited by synchrotron radiation and the emitted characteristic L X-ray photons are measured with high resolution silicon drift detector. The measured intensity ratios of compounds are not influenced by the chemical environment. However, the ηL3-M values of compound targets indicate the effect of crystal structure.

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

    CERN Document Server

    Horvath, AL

    1992-01-01

    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. 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

    2015-12-01

    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 (http://ochem.eu/alerts 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.

  11. Development of the RI Labelled Compounds by NT Technology for Behavior Detection of the Organic Process Fluid with High Temperature

    International Nuclear Information System (INIS)

    - To prepared metallic nanoparticles with high purity by radiation method (γ-irradiation or electron irradiation) and develop the techniques of particle size control (2-10 nm) and characterization for the various metallic nanoparticles (≥ five types of metallic nanoparticles) prepared. - To prepared the metallic nanoparticles which have various morphologies, e.g. nanoparticle, nanorod, and core-Au-shell-silica structure by radiation method. - To manufacture radioisotopes of the metallic nanoparticles by neutron activation reaction in a research reactor and establish manufacturing technology to develop reliable radiolabelled analytical techniques for the detection and quantification of nanomaterials with efficiency and safety (To applied only Au, silica nanopaticle, and core-Au-shell nanoparticle; specific activity 2-15 mCi/mg Au). - To find the applications of the radiolabeled Au nanoparticles (specific activity 2-15 mCi/mg Au) in industry (To test physical and chemical stability in organic compounds with high temperature). - The manufacturing technology of metallic nanoparticles by radiation (γ-irradiation or electron irradiation) can be employed in the field of semiconductor, bio, and fuel cells. - The radiolabeled Au nanoparticles will be applied in various areas of medicine, engineering, industry, agriculture, and life science since tracer radioisotopes can detect and measure the emitted energy from samples. - The radiolabeled metallic nanoparticles will be promising products for industries since they don't convert to gas state. However, RI labeled organic compounds used as organic compounds with high temperature can be converted to gases and emit radioactive elements

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

    DEFF Research Database (Denmark)

    2016-01-01

    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....

  13. Nomenclature for labelled compounds

    International Nuclear Information System (INIS)

    This paper report on isotopically labelled compounds. The first indexing system for isotopically labelled organic compounds is generally credited to Boughton and named after him. An extension of his principles for designating compounds containing hydrogen isotopes has been part of the Chemical Abstracts Service index nomenclature system for many years. After close on five years labor the IUPAC sponsored Commission on Nomenclature of Organic Chemistry presented in 1979 their findings on Isotopically Modified Compounds. The system codified in their rules provides for recognition of various types of isotopic modification and is therefore of more general applicability. Concurrently the rules for the nomenclature of isotopically modified inorganic compounds are developed. These are to be seen as supplementing and extending the guidelines laid down in the IUPAC Inorganic Nomenclature Rules already published

  14. Medicinal Plants Database and Three Dimensional Structure of the Chemical Compounds from Medicinal Plants in Indonesia

    OpenAIRE

    Arry Yanuar; Abdul Mun'im; Akma Bertha Aprima Lagho; Rezi Riadhi Syahdi; Marjuqi Rahmat; Heru Suhartanto

    2011-01-01

    During this era of new drug designing, medicinal plants had become a very interesting object of further research. Pharmacology screening of active compound of medicinal plants would be time consuming and costly. Molecular docking is one of the in silico method which is more efficient compare to in vitro or in vivo method for its capability of finding the active compound in medicinal plants. In this method, three-dimensional structure becomes very important in the molecular docking methods, so...

  15. GC-MS study of compounds isolated from Coffea arabica flowers by different extraction techniques.

    Science.gov (United States)

    Stashenko, Elena E; Martínez, Jairo René; Cárdenas-Vargas, Silvia; Saavedra-Barrera, Rogerio; Durán, Diego Camilo

    2013-09-01

    Headspace (HS), extractive, and distillative methods were employed to isolate volatile and semivolatile compounds from fresh Coffea arabica flowers. Static HS solid-phase microextraction (HS-SPME), microwave-assisted HS-SPME (MW-HS-SPME) with simultaneous hydrodistillation, and extraction with hexane or supercritical CO2 -isolated mixtures in which around 150 different chemical substances were identified or tentatively identified by GC-MS analysis. n-Pentadecane (20-37% relative peak area, RPA) was the most abundant compound in the HS fractions from fresh flowers, followed by 8-heptadecene (8-20% RPA) and geraniol (6-14% RPA). Hydrocarbons (mostly C13 -C30 paraffins) were the predominant compound class in all the sorptive extractions (HS-SPME, MW-HS-SPME, distillate), followed by terpenoids or oxygenated compounds (which varied with the isolation technique). Caffeine, a distinctive component of coffee fruits and beans, was also found in relatively high amounts in the supercritical CO2 extract of C. arabica flowers. PMID:23801537

  16. 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)

    1996-12-01

    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)

  17. Simultaneous determination of fexofenadine and its related compounds by HPLC.

    Science.gov (United States)

    Radhakrishna, T; Om Reddy, G

    2002-07-20

    A simple reversed phase liquid chromatographic (RPLC) method has been developed and subsequently validated for the determination of fexofenadine hydrochloride and its related compounds A and B. The method utilizes a C8 column for the separation and determination of meta-isomer (related compound B). The separation was achieved using an Eclipse XDB C8, 5 microm, 4.6 x 150 mm column and a mobile phase comprising 1% triethylamine phosphate (pH 3.7), acetonitrile and methanol in the ratio 60:20:20 (v/v/v). 5-Methyl 2-nitrophenol has been used as internal standard for the purpose of quantitation of fexofenadine. The described method was linear over a range of 0.7-18.7 microg/ml for related compounds A and B and 60-750 microg/ml for assay of fexofenadine. The relative standard deviation (n=3) was 0.5% for the drug and 3.4% for related compounds. The intermediate precision was 0.79% (n=9) for assay and 5.16% (n=9) for related impurities. The mean recovery of both the related compounds were in the range of 94-103%. Limits of detection (LOD) and quantification (LOQ) for the related compounds A and B were 0.18, 0.12 and 0.56, 0.48 microg/ml, respectively. The precision of the method was checked by F-test using a reported method as reference and the calculated value (1.35) was found to be less than the table value at 95% confidence levels. The obtained results confirm that the method is highly suitable for its intended purpose. PMID:12093497

  18. Controlling and maintaining exposure of hydrophobic organic compounds in aquatic toxicity tests by passive dosing

    International Nuclear Information System (INIS)

    The risk assessment of hydrophobic organic compounds (HOCs) in aquatic toxicity or bioconcentration tests is a challenge due to their low aqueous solubilities, sorption and losses leading to poorly defined exposure and reduced test sensitivity. Passive dosing overcomes these problems via the continual partitioning of HOCs from a dominating reservoir loaded in a biocompatible polymer such as silicone, providing defined and constant freely dissolved concentrations and eliminating spiking with co-solvents. This study characterised the performance of a passive dosing format for aquatic tests with small organism such as invertebrates and algae, consisting of PDMS silicone cast into the base of the glass test vessel. The PDMS silicone was loaded by partitioning from a methanol solution containing PAHs (log KOW 3.56-6.63) as model compounds, followed by removal of the methanol with water. This resulted in highly reproducible PDMS silicone HOC concentrations. When shaking, release of PAHs into aqueous solution was rapid and reproducible, and equilibrium partitioning was reached within 5 h for all compounds. The buffering capacity was sufficient to maintain stable concentrations over more than 10 weeks. This format was applied in a 48 h Daphnia magna immobilisation assay to test the toxicity of a range of PAHs at their aqueous solubility. D. magna immobilisation did not show a trend with aqueous solubility or hydophobicity (KOW) of the PAHs. However, the immobilisation data for all compounds could be fitted with one maximum chemical activity response curve. Those PAHs with the lowest maximum chemical activities resulted in no immobilisation. Naphthalene and phenanthrene showed full toxicity at aqueous solubility, and passive dosing was also used for the concentration-response testing of these compounds. The freely dissolved aqueous concentrations causing 50% immobilisation (EC-50) were 1.96 mg L-1 for naphthalene and 0.48 mg L-1 for phenanthrene. Therefore, passive dosing

  19. Isolation and Characterization Chemical Compounds from the Brak of Garcinia rigida

    OpenAIRE

    Berna Elya

    2003-01-01

    Garcinia rigida is an Indonesia original plant growing on Sumatera, Java, Kalimantan, and Maluku. Most of its genus have been researched and proven as medicinal plants. Two compounds have been isolated from n-hexane stem-bark of Garcinia Rigida. The two compounds are Stigmasterol (compound A) and a triterpen oleanolic acid (compound B).

  20. Endocrine disrupting compounds

    DEFF Research Database (Denmark)

    Bøgh, I B; Christensen, P; Dantzer, V;

    2001-01-01

    With the growing concern that environmental chemicals might impair human and animal fertility, it is important to investigate the possible influence of these substances on sexual differentiation and genital development of mammals. Many of these substances are suspected to interfere with endocrine...... of alkylphenols, these are disseminated in the environment with sewage sludge, and domestic animals and humans are likely to be exposed via the food chain. Using the pig as an in vivo model, we studied the effect of intrauterine exposure to tertiary octylphenol (OP) on essential reproductive...... usefulness of in vivo animal or embryo models for the evaluation of possible consequences of human exposure to endocrine disrupting compounds is discussed. Furthermore, possible consequences of exposure to endocrine disrupting compounds for the embryo transfer industry are addressed....

  1. Applications of swept-frequency acoustic interferometer for nonintrusive detection and identification of chemical warfare compounds

    Energy Technology Data Exchange (ETDEWEB)

    Sinha, D.N.; Springer, K.; Han, W.; Lizon, D.; Kogan, S. [Los Alamos National Lab., NM (United States). Electronic Materials and Devices Group

    1997-12-01

    Swept-Frequency Acoustic Interferometry (SFAI) is a nonintrusive liquid characterization technique developed specifically for detecting and identifying chemical warfare (CW) compounds inside sealed munitions. The SFAI technique can rapidly (less than 20 seconds) and accurately determine sound speed and sound attenuation of a liquid inside a container over a wide frequency range (1 kHz-15 MHz). From the frequency-dependent sound attenuation measurement, liquid density is determined. These three physical properties are used to uniquely identify the CW compounds. In addition, various chemical relaxation processes in liquids and particle size distribution in emulsions can also be determined from the frequency-dependent attenuation measurement. The SFAI instrument is battery-operated and highly portable (< 6 lb.). The instrument has many potential application in industry ranging from sensitive detection (ppm level) of contamination to process control. The theory of the technique will be described and examples of several chemical industry applications will be presented.

  2. Characterization of the volatile organic compounds by hs-spme-cg-ms in the leather sector

    OpenAIRE

    Cuadros Domènech, Rosa Maria; Ollé Otero, Lluís; Bacardit Dalmases, Anna; Font Vallès, Joaquim

    2013-01-01

    Current European legislation demands a reduction in the amount of voltaile organic compounds (VOCs) used in industrial processes. The presence of these compounds in the leather industry arises from the chemicals used in the various stages of the leather manufacturing process. An important aim of tanners is to reduce or eliminate. VOCs, without lowering the quality of their leather products. The HS-SPME-GC-MS method is an innovation in leather analysis. The solid phase micro extration (SPME) i...

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

    International Nuclear Information System (INIS)

    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

  4. 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: alex_tropsha@unc.edu [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)

    2015-04-15

    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

  5. Enhancing of chemical compound and drug name recognition using representative tag scheme and fine-grained tokenization

    OpenAIRE

    Dai, Hong-Jie; Lai, Po-Ting; Chang, Yung-Chun; Tsai, Richard Tzong-Han

    2015-01-01

    Background The functions of chemical compounds and drugs that affect biological processes and their particular effect on the onset and treatment of diseases have attracted increasing interest with the advancement of research in the life sciences. To extract knowledge from the extensive literatures on such compounds and drugs, the organizers of BioCreative IV administered the CHEMical Compound and Drug Named Entity Recognition (CHEMDNER) task to establish a standard dataset for evaluating stat...

  6. Detection and quantification of gas-phase oxidized mercury compounds by GC/MS

    Science.gov (United States)

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

    2016-05-01

    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.

  7. Crystallography and magnetic properties of transuranium element oxygen compounds (Np, Pu and Am)

    International Nuclear Information System (INIS)

    This paper includes: 1) The brief description of the experimental techniques used for analyzing very small quantities of solid radioactive compounds (differential thermal micro-analyses, diffraction of X rays, magnetic susceptibility and Moessbauer resonance). 2) The methods of synthesis of the ternary oxides of transuranic elements at oxidation degrees III (Pu2MoO6, Pu2WO6, Pu2(WO4)3, Am2MoO6, Am2WO6, Am2(MoO4)3 and Am2(WO4)3) and at degree IV (Np(VO3)4, Np(MoO4)2, Np(WO4)2 and Pu(MoO4)2). The drawing up of liquid-solid balance diagrams enabled the field of stability of molybdate (or tungstate) systems of alkaline transuranic - mobybdates (or tungstates) to be clarified. 3) The study of the structural properties of the identified phases. These results taken as a whole made it possible to establish a ''comparative crystal - chemistry'' of the oxigenated phases of Np, Pu and Am with those of the thorium and uranium actinide elements and with the rare earths of adjacent ionic radius. 4) The Moessbauer resonance study of 237Np in the solid solution Usub(1-x)Npsub(x)O2 (0 < x <= 1). The analysis of the results obtained is the subject of Part IV of the manuscript. 5) The effects of alpha self-irradiation mentioned in the last part show that it is necessary to gather fresh information on the condensed phases containing heavy radioactive atoms

  8. Rare earths in uranium compounds and important evidences for nuclear forensic purposes

    International Nuclear Information System (INIS)

    Nuclear forensics mainly focuses on the nuclear or radioactive material and aims to providing indication on the intended use, the history and even the origin of the material. Uranium compounds have isotopic or chemical characteristics that provide unambiguous information concerning their origin and production process. Rare earths elements (REE) are a set of sixteen chemical elements in the periodic table, specifically the fourteen Lanthanides in addition scandium and yttrium. These elements are often found together but in widely variable concentrations in uncommon varieties of igneous rocks. A large amount of uranium is in rare earths deposits, and may be extracted as a by-product. Accordingly, REE in uranium compounds can be used as an evidence of uranium origin. In this study, REE was determined in uranium compounds from different origin. Measurements were carried out using a High resolution inductively coupled plasma mass spectrometer (HR-ICP-MS) Element 2, in low resolution mode (R-300). (author)

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

    OpenAIRE

    Booij, Kees; Robinson, Craig D.; Burgess, Robert M.; Mayer, Philipp; Roberts, Cindy A; Ahrens, Lutz; Allan, Ian J; Brant, Jan; Jones, Lisa; Kraus, Uta R.; Larsen, Martin M.; Lepom, Peter; Petersen, Jördis; Pröfrock, Daniel; Roose, Patrick

    2016-01-01

    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...

  10. Electrocatalytic processing of renewable biomass-derived compounds for production of chemicals, fuels and electricity

    Science.gov (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

  11. Technetium compounds

    International Nuclear Information System (INIS)

    The first radiopharmaceuticals of 99m Tc, also call of 'first generation' as colloids, aggregates and simple complexes were developed with relative easiness without it was necessary a wide understanding of its chemical structure. In the radiopharmaceuticals of 'second generation' were included those derived of the HIDA for hepatobiliary images, MAG3 and EC for images of tubular renal de purification, HMPAO and ECD for images of cerebral perfusion and MIBI and tetrofosmin for images of heart perfusion, that which implies a bigger demand in terms of the chemical knowledge. At the moment, we can affirm that the future of the radiopharmaceuticals of 99m Tc is based on the use of small and relevant biomolecules with high biological activity that allow the visualization in vivo of specific receiving sites and/or its expression in diverse pathologies. It is for it that with the 'third generation' is necessary a wide one knowledge of the chemistry of the technetium that allows the design and characterization of highly specific bio complexes. In this book, although focused mainly to the chemistry of the Tc, a brief revision is also presented on the main biologically active molecules that, coordinated the 99m Tc, present a high recognition In vivo for specific receivers. (Author)

  12. Modeling of experimental data on trace elements and organic compounds content in industrial waste dumps.

    Science.gov (United States)

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

    2016-11-01

    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. PMID:27497349

  13. The compound ethers of glycerin

    International Nuclear Information System (INIS)

    In this chapter of book authors describe several methods of receiving of compound ethers of glycerin. The important technic significance have compound glycerin ether and nitric acid. This compound receive by reaction of glycerin with fuming nitric acid

  14. Investigation of AFe2As2 - compounds by means of x-ray spectroscopy

    International Nuclear Information System (INIS)

    The discovery of superconductivity in FeAs-compounds gives rise to a high advance in the research of high - temperature superconductors. Shortly after finding superconductivity in the rare-earth compounds (REOFeAs, RE=rare-earth) further compounds with Fe2As2 layers were discribed. Different compounds of the new superconductor family AFe2As2 (A= Ba, Ca) were investigated by means of X-ray spectroscopy. On the basis of XPS Fe 2p core level spectra of doped and undoped compounds we discuss the Fe 3d electrons to be not strongly but weakly or at most moderately correlated. The valence band spectra show that the Fermi level is dominated by the Fe 3d states. The influence of doping of the host material with different metals is determined and offers new results in the superconducting behavior of these compounds.

  15. Production of volatile organic compounds by cyanobacteria Synechococcus sp.

    Science.gov (United States)

    Hiraiwa, M.; Abe, M.; Hashimoto, S.

    2014-12-01

    Phytoplankton are known to produce volatile organic compounds (VOCs), which contribute to environmental problems such as global warming and decomposition of stratospheric ozone. For example, picophytoplankton, such as Prochlorococcus and Synechococcus, are distributed in freshwater and oceans worldwide, accounting for a large proportion of biomass and primary production in the open ocean. However, to date, little is known about the production of VOCs by picophytoplankton. In this study, VOCs production by cyanobacteria Synechococcus sp. (NIES-981) was investigated. Synechococcus sp. was obtained from the National Institute for Environmental Studies (NIES), Japan, and cultured at 24°C in autoclaved f/2-Si medium under 54 ± 3 µE m-2 s-1 (1 E = 1 mol of photons) with a 12-h light and 12-h dark cycle. VOCs concentrations were determined using a purge-and-trap gas chromatograph-mass spectrometer (Agilent 5973). The concentrations of chlorophyll a (Chl a) were also determined using a fluorometer (Turner TD-700). Bromomethane (CH3Br) and isoprene were produced by Synechococcus sp. Isoprene production was similar to those of other phytoplankton species reported earlier. Isoprene was produced when Chl a was increasing in the early stage of the incubation period (5-15 days of incubation time, exponential phase), but CH3Br was produced when Chl a was reduced in the late stage of the incubation period (30-40 days of incubation time, death phase).

  16. On labelled compounds nomenclature

    International Nuclear Information System (INIS)

    Different approaches of major labelled compounds producers to their nomenclature in technical and commercial documentation are discussed. Some draft options of a standard technical guide document for labelled compounds nomenclature rules are suggested. Such a document after due discussion by the experts will serve to unification of the labelled compounds nomenclature within the frame of the CMEA member-countries co-operation in this field. The suggested options are based on the general recommendations by the International Union of Pure and Applied Chemistry and incorporate some more accurate definitions originating from the labelled compounds production and application experience

  17. Chemical aspects of coumarin compounds for the prevention of hepatocellular carcinomas.

    Science.gov (United States)

    Okamoto, Toshihiro; Kobayashi, Tadashi; Yoshida, Shinichi

    2005-01-01

    The normalization of plasma alanine aminotransferase (ALT) has been proved to be a strategy for preventing the development of hepatocellular carcinoma (HCC) in hepatitis C virus (HCV)-infection. Glycyrrhizin, a plant medicine, normalizes plasma ALT and prevents HCC. However, glycyrrhizin is administered intravenously and thereby chemical which is effective on oral administration is required. Coumarin compounds are active components of herbs used for the treatment of various diseases. The ability of coumarin compounds to lower plasma ALT were examined using mice concanavalin A-induced hepatitis and mice anti-Fas antibody-induced hepatitis. Furanocoumarins pd-Ia, pd-II and pd-III lower plasma ALT, but they are large molecules that are hardly absorbed on oral administration. Furocoumarin effectively lowers plasma ALT, but the safety range between the effective and toxic dosages is narrow. In contrast, osthole, a simple coumarin, causes strong reduction of plasma ALT and also inhibits caspase-3 activation. Furthermore, this chemical is quite safe upon large dose administration. In the structure of osthole, the methoxy group at position-7 and the 3-methyl-2-butenyl group at position-8 were elucidated to be essential for the beneficial effect of this chemical. We conclude that osthole will become a leading chemical for synthesizing a compound which prevents HCC on oral administration. PMID:15720260

  18. Preparation of Fe-Al Binary System Intermetallic Compounds by Multi-Layered Roll-Bonding

    Institute of Scientific and Technical Information of China (English)

    Akio Nishimoto; Katsuya Akamatsu; Kazuyoshi Nakao; Kazuo Ichii; Tomohiro Hiraki

    2004-01-01

    Iron aluminides exhibit good resistance to high-temperature sulfidizing and oxidizing environments and potential for structural applications at high temperatures under corrosive environments. In this study, Fe-Al intermetallic compound was prepared by multi-layered roll-bonding of elemental Fe and Al foils. The process consisted of the accumulative roll-bonding (ARB) for making a laminated Fe/Al sheet and the subsequent heat treatment promoting a solid phase reaction in the laminated Fe/Al sheet. The microstructures produced at each processing stage were characterized by optical microscopy and scanning electron microscopy (SEM) equipped with energy dispersive X-ray spectroscopy (EDS). Vickers microhardness testing was used for hardness determination. A homogeneous intermetallic compound of Fe3Al or FeAl could be obtained after the subsequent heat treatment for 1.8 ks at 973 K and for 10.8 ks at 1123 or 1173 K.

  19. Bioactive compounds in edible flowers processed by radiation

    International Nuclear Information System (INIS)

    Edible flowers are increasingly being used in culinary preparations, being also recognized for their potential valuable effects in human health, which require new approaches to improve their conservation and safety. These highly perishable products should be grown without using any pesticide. Irradiation treatment might be the answer to these problems, ensuring food quality, increasing shelf-life and disinfestation of foods. Irradiation treatment might be the answer to these problems, to ensure food quality, to increase shelf-life and disinfestation of foods. Tropaeolum majus L. (nasturtium) and Viola tricolor L. (johnny-jump-up) flowers are widely used in culinary preparations, being also acknowledged for their antioxidant properties and high content of phenolics. The purpose of this study was to evaluate the dose-dependent effects of gamma and electron beam irradiation (doses of 0, 0.5, 0.8 and 1 kGy) on the antioxidant activity, phenolic compounds, physical aspects and antiproliferative potential of edible flowers. Kaempferol-O-hexoside-O-hexoside was the most abundant compound in all samples of Tropaeolum majus flower while pelargonidin-3-O-sophoroside was the major anthocyanin. In general, irradiated samples gave higher antioxidant activity, probably due to their higher amounts of phenolic compounds, which were also favored by the 1.0 kGy dose, regardless of the source . The Viola tricolor samples displayed flavonols as the most abundant phenolic compounds, particularly those derived from quercetin. In general, gamma-irradiated samples, independently of the applied dose, showed higher amounts in phenolic compounds, which were also favored by the 1.0 kGy dose, regardless of the source. The antioxidant activity was also higher among irradiated samples. The two species of edible flowers have not provided the samples did not show potential antiproliferative and cytotoxicity. Accordingly, the applied irradiation treatments seemed to represent a feasible technology

  20. 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

    2014-09-01

    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.

  1. Influence of main-group element on half-metallic properties in half-Heusler compound

    Science.gov (United States)

    Liu, Hongyan; Li, Yushan; Tian, Fuyang; Li, Getian

    2016-04-01

    We investigate the band structure, magnetism and density of states of half-Heusler compounds CoCrZ (Z = Si,Ge,P,As) based on the first-principle calculations. Combined with molecular orbital hybridization theory, we discuss the influence of the main-group element on half-metallic properties of CoCrZ. It is found that the replacement of Ge for Si in CoCrSi can adjust the position of the Fermi level, and while it has no impact on the energy gap width and magnetic structure. However, the substitution of P for Si can effectively adjust the magnetism without disrupting its half-metallicity. Our results demonstrate that the electronic structure of CoCrZ is mainly dependent on the number of valence electrons of the main-group element.

  2. MCNP simulations of fast neutron scattering by various elements and their compounds in view of elaboration of a single shot inspection system

    International Nuclear Information System (INIS)

    Plasma-focus device is intended to be used in a single shot inspection system for a detection of hidden explosives. Fast neutrons emitted during a short, intense pulse are scattered by the investigated object. Unfolding of the elemental content of unknown bulk sample should be possible from the recorded energy spectrum of the scattered neutrons. The time-of-flight detection technique can be involved in the identification procedure. Numerical Monte Carlo simulations of fast (2.45 and 14 MeV) neutron scattering by various elements and their combinations have been performed. Examples of results obtained using the MCNP code are presented in the paper in the form of the scattered neutron energy and TOF spectra registered by a hypothetic detector at 1 m distance. (author)

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

    Directory of Open Access Journals (Sweden)

    E. Morabito

    2014-01-01

    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.

  4. Characterization of phenols biodegradation by compound specific stable isotope analysis

    Science.gov (United States)

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

    2015-04-01

    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

  5. PCDD/Fs' suppression by sulfur-amine/ammonium compounds.

    Science.gov (United States)

    Fu, Jian-Ying; Li, Xiao-Dong; Chen, Tong; Lin, Xiao-Qing; Buekens, Alfons; Lu, Sheng-Yong; Yan, Jian-Hua; Cen, Ke-Fa

    2015-03-01

    Three distinct -S and -NH2 or NH4(+) containing compounds, including ammonium thiosulfate, aminosulfonic acid and thiourea, were studied as polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) inhibitors. All these three -S and -N containing compounds tested show strong suppression of PCDD/Fs formation, especially for thiourea which has not been studied before. With a (S+N)/Cl molar ratio of only 0.47, thiourea could inhibit 97.3% of PCDD/Fs and even 99.8% of I-TEQ. At an unusually high de novo test temperature (650 °C), the PCDD/Fs' formation was still very low but also the inhibition capacity of thiourea was weak, with an efficiency of 59% for PCDD/Fs when with a (S+N)/Cl molar ratio of 1.40. The results also revealed that the inhibition capability of the combined -S/-NH2 or -S/NH4(+) suppressant was strongly influenced by both the nature of the functional group of nitrogen and the value of the molar ratio (S+N)/Cl. The amine functional group -NH2 tends to be more efficient than ammonium NH4(+) and within a certain range a higher (S+N)/Cl value leads to a higher inhibition efficiency. Moreover, the emission of gases was continuously monitored: the Gasmet results revealed that SO2, HCN and NH3 were the most important decomposition products of thiourea. Thiourea is non-toxic, environment-friendly and can be sprayed into the post-combustion zone in form of powder or aqueous solution. The cost of thiourea at least can be partially compensated by its high inhibition efficiency. Therefore, the application of thiourea in a full-scale incinerator system is promising and encouraging. PMID:25481352

  6. A study of suitability of some conventional chemical preservatives and natural antimicrobial compounds in allelopathic research

    Directory of Open Access Journals (Sweden)

    Plamen Marinov-Serafimov

    2015-12-01

    Full Text Available The impact of three conventional chemical preservatives (sodium benzoate, potassium sorbate and salicylic acid and a natural antimicrobial compound (thymol on germination, dynamics of growth and accumulation of fresh biomass (g per seedling of Lactuca sativa L., cultivar Great Lakes, was studied under laboratory conditions. The tested conventional chemical preservatives demonstrated strong inhibitory effects (GI 27.1-0.0% on germination and initial development of L. sativa, and they cannot be used in allelopathic studies in the laboratory. An addition of thymol at 0.5-1.0 ‰ concentration showed no inhibitory effect (GI varied 81.7-84.6% on germination and initial development of L. sativa. Thymol can therefore be used as a natural antimicrobial compound in allelopathic studies in the laboratory.

  7. Predicting density functional theory total energies and enthalpies of formation of metal-nonmetal compounds by linear regression

    Science.gov (United States)

    Deml, Ann M.; O'Hayre, Ryan; Wolverton, Chris; Stevanović, Vladan

    2016-02-01

    The availability of quantitatively accurate total energies (Etot) of atoms, molecules, and solids, enabled by the development of density functional theory (DFT), has transformed solid state physics, quantum chemistry, and materials science by allowing direct calculations of measureable quantities, such as enthalpies of formation (Δ Hf ). Still, the ability to compute Etot and Δ Hf values does not, necessarily, provide insights into the physical mechanisms behind their magnitudes or chemical trends. Here, we examine a large set of calculated Etot and Δ Hf values obtained from the DFT+U -based fitted elemental-phase reference energies (FERE) approach [V. Stevanović, S. Lany, X. Zhang, and A. Zunger, Phys. Rev. B 85, 115104 (2012), 10.1103/PhysRevB.85.115104] to probe relationships between the Etot/Δ Hf of metal-nonmetal compounds in their ground-state crystal structures and properties describing the compound compositions and their elemental constituents. From a stepwise linear regression, we develop a linear model for Etot, and consequently Δ Hf , that reproduces calculated FERE values with a mean absolute error of ˜80 meV/atom. The most significant contributions to the model include calculated total energies of the constituent elements in their reference phases (e.g., metallic iron or gas phase O2), atomic ionization energies and electron affinities, Pauling electronegativity differences, and atomic electric polarizabilities. These contributions are discussed in the context of their connection to the underlying physics. We also demonstrate that our Etot/Δ Hf model can be directly extended to predict the Etot and Δ Hf of compounds outside the set used to develop the model.

  8. Mining Molecular Pharmacological Effects from Biomedical Text: a Case Study for Eliciting Anti-Obesity/Diabetes Effects of Chemical Compounds.

    Science.gov (United States)

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

    2014-05-01

    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. PMID:27485890

  9. Chemical composition and antibacterial activity of selected essential oils and some of their main compounds.

    Science.gov (United States)

    Wanner, Juergen; Schmidt, Erich; Bail, Stefanie; Jirovetz, Leopold; Buchbauer, Gerhard; Gochev, Velizar; Girova, Tanya; Atanasova, Teodora; Stoyanova, Albena

    2010-09-01

    The chemical composition of essential oils of cabreuva (Myrocarpus fastigiatus Allemao, Fabaceae) from Brazil, cedarwood (Juniperus ashei, Cupressaceae) from Texas, Juniper berries (Juniperus communis L., Cupressaceae) and myrrh (Commiphora myrrha (Nees) Engl., Burseraceae) were analyzed using GC/FID and GC/MS. The antimicrobial activity of these essential oils and some of their main compounds were tested against eleven different strains of Gram-positive and Gram-negative bacteria by using agar diffusion and agar serial dilution methods. Animal and plant pathogens, food poisoning and spoilage bacteria were selected. The volatile oils exhibited considerable inhibitory effects against all tested organisms, except Pseudomonas, using both test methods. Higher activity was observed against Gram-positive strains in comparison with Gram-negative bacteria. Cabreuva oil from Brazil showed similar results, but in comparison with the other oils tested, only when higher concentrations of oil were used. PMID:20922991

  10. Identification of chemical compounds of Nardostachys Jatamansi essence available in Iran

    OpenAIRE

    Ghassemi-Dehkordi Nasrolah; Sajjadi Ebrahim; Shafiei-Koojani Hamed; Keshvari Mahtab; Hoseini Seyyed-Masih

    2014-01-01

    Introduction: With regard to using drugs with plant origin and with the aim of suitable use of these types of drugs and preventing them to be abused, it is necessary to determine the standards of these plants. The aim of the present study was to identify and study chemical compounds of Nardostachys Jatamansi essence in Iran and define monograph of this plant for the Iranian plant pharmacopeia. Methods: In an experimental study the Nardostachys Jatamansi specimen was prepared from the market i...

  11. Chemical shifts and EXAFS in some rare-earth metals and compounds

    International Nuclear Information System (INIS)

    The positions of the Lsub(111) absorption edge and accompanying Kossel and EXAFS oscillations of terbium, dysprosium and holmium in metals and compounds (acetate, carbonate, chloride, fluoride, nitrate, oxalate, oxide, phosphate and sulphate) have been measured. The chemical shifts of the main edge range from about 1 eV to about 10 eV and the EXAFS are observed up to about 150 eV. (author)

  12. 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

    International Nuclear Information System (INIS)

    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

  13. 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)

    1998-03-01

    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.

  14. Technetium compounds

    International Nuclear Information System (INIS)

    Radiopharmaceutical, chemical and pharmacological investigations on the development and application of carrier-free sup(99m)Tc radiopharmaceuticals are comprehensively reported. The radiopharmaceutical section deals with the elaboration of labelling methods. The influence of different factors on the kit production and the sup(99m)Tc radiopharmaceutical preparation is discussed. The relationship between the chemical structure and the biodistribution is in the centre of the radiopharmalogical section. (author)

  15. Self poisoning in the home by mercury and its compounds

    International Nuclear Information System (INIS)

    Mercury poisoning can take place in the home. The metal may be present as a toy and the compounds as medicines or cosmetics. Unfortunately these materials are considered to be harmless and the victims do not connect the symptoms of poisoning (if recognised as such) with them. The tissue mercury levels are similar to those found in industrial exposure and as with them no relationship between symptoms and tissue concentrations can be found. (author)

  16. Inhibition of virulence potential of Vibrio cholerae by natural compounds

    OpenAIRE

    Yamasaki, Shinji; Asakura, Masahiro; Neogi, Sucharit Basu; Hinenoya, Atsushi; Iwaoka, Emiko; Aoki, Shunji

    2011-01-01

    The rise in multi-drug resistant Vibrio cholerae strains is a big problem in treatment of patients suffering from severe cholera. Only a few studies have evaluated the potential of natural compounds against V. cholerae. Extracts from plants like ‘neem’, ‘guazuma’, ‘daio’, apple, hop, green tea and elephant garlic have been shown to inhibit bacterial growth or the secreted cholera toxin (CT). However, inhibiting bacterial growth like common antimicrobial agents may also impose selective pressu...

  17. Biodegradation of munitions compounds by a sulfate reducing bacterial enrichment culture

    Energy Technology Data Exchange (ETDEWEB)

    Boopathy, R.; Manning, J. [Argonne National Lab., IL (United States). Environmental Research Div.

    1997-08-01

    The degradation of several munitions compounds was studied. The compounds included 2,4,6-trinitrotoluene (TNT), hexahydro-1,3,5-trinitro-1,3,5-triazine, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazocine, 2,4,6-trinitrobenzene (TNB), and 2,4-dinitrotoluene. All of the compounds studied were degraded by the sulfate reducing bacterial (SRB) enrichment culture. The SRB culture did not use the munitions compounds as their sole source of carbon. However, all the munitions compounds tested served as the sole source of nitrogen for the SRB culture. Degradation of munitions compounds was achieved by a co-metabolic process. The SRB culture used a variety of carbon sources including pyruvate, ethanol, formate, lactate, and H{sub 2}-CO{sub 2}. The SRB culture was an incomplete oxidizer, unable to carry out the terminal oxidation of organic substrates to CO{sub 2} as the sole product, and it did not use acetate or methanol as a carbon source. In addition to serving as nitrogen sources, the munitions compounds also served as electron acceptors in the absence of sulfate. A soil slurry experiment with 5% and 10% munitions compounds-contaminated soil showed that the contaminant TNT was metabolized by the SRB culture in the presence of pyruvate as electron donor. This culture may be useful in decontaminating munitions compounds-contaminated soil and water under anaerobic conditions.

  18. Production of Xenon Compounds by the Beta Decay of Iodine in Iodine Compounds

    International Nuclear Information System (INIS)

    It is known that most beta decays cause no change in the electron number of the atom containing the decaying nucleus. In the beta decay I129 -Xe129 in an iodine compound the electronic structure and geometry are often appropriate for formation of a xenon compound with the same ligands. This process has been discovered and studied by use of the Mössbauer effect in Xe129. The first-excited state in Xe129 has Jπ = 3+/2, T½ = 10-9 * s, and lies 40 keV above the ½+ ground state. It is populated by decay from 1,6 x 106 y. I129. The Mössbauer effect of the 40-keV gamma ray may readily be observed with a variety of sources and absorbers in experiments done at 4.2°K. The electric quadrupole splitting of the excited state results in two absorption lines when the Doppler shift is used to scan the spectrum. The separation between lines characterizes the electronic configuration on the xenon and often unequivocally identifies the structure. In the first experiments a source of Nal129 was used with absorbers of hydroquinone clathrate, Na4XeO6, XeF4, and XeF2. Single-line spectra were observed for the clathrate and pexenate, and two-line spectra for the fluorides. The single line indicates that in the source I- -→ Xe0, its iso-electronic daughter. When Na3H2IO6 was used as source, with clathrate absorber, the recoil-less fraction increased by a factor of 3, implying stronger bonding. KIO4 also gave a single but somewhat less intense line. With NalO3 as source and clathrate absorber, splitting was observed suggesting that IO3- -→ XeO6. This was verified by the observation of identical splitting in an XeO3 absorber used with KIO4 source. An experiment with KIC14 * H2O as source and clathrate absorber showed splitting somewhat smaller than in XeF4. Here ICl-4 -→ XeCl4. Using aligned crystals of KICl4 * H2O and making quantitative intensity measurements it was established that the square planar structure of ICl4- is preserved in the transition to XeCl4 and that XeCl2 and

  19. Speciation of four selenium compounds using high performance liquid chromatography with on-line detection by inductively coupled plasma mass spectrometry or flame atomic absorption spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Pedersen, G.A. [National Food Agency of Denmark, Institute of Food Chemistry and Nutrition, Moerkhoej Bygade 19, DK-2860 Soeborg (Denmark); Larsen, E.H. [National Food Agency of Denmark, Institute of Food Chemistry and Nutrition, Moerkhoej Bygade 19, DK-2860 Soeborg (Denmark)

    1997-07-01

    An analytical method for the speciation of selenomethionine, selenocystine, selenite and selenate by high performance liquid chromatography (HPLC) with atomic spectrometric detection is presented. An organic polymeric strong anion exchange column was used as the stationary phase in combination with an aqueous solution of 6 mmol L{sup -1} of salicylate ion at pH 8.5 as the mobile phase which allowed the isocratic separation of the four selenium analytes within 8 minutes. The separated selenium species were detected on-line by flame atomic absorption spectrometry (FAAS) or inductively coupled plasma mass spectrometry (ICP-MS). The signal-to-noise ratio of the FAAS detector was optimized using a hydrogen-argon entrained-air flame and a slotted-tube atom trap (STAT) in the flame. The limit of detection (3 {sigma}) achieved by the HPLC-FAAS system was 1 mg L{sup -1} of selenium (100 {mu}L injections) for each of the four selenium species. More powerful selenium detection was achieved using an ELAN 5000 ICP-MS instrument. Selenium was measured at m/z = 82. The ICP-MS signal intensity was enhanced by a factor of 3-4 after addition of 3% methanol to the chromatographic mobile phase and by using an increased plasma power input of 1300 W. The limit of detection achieved under these conditions was 1 {mu}g L{sup -1} (100 {mu}L injections). The HPLC-ICP-MS system was used for selenium speciation of selenite and selenate in aqueous solutions during a BCR certification exercise and for selenium speciation in the certified reference material, BCR No. 402 White Clover. Extraction experiments revealed that the selenium species in the biological material were extractable only in the presence of water in the extraction medium. The results indicated that selenate and a compound of unknown identity U were present in the plant sample. (orig.). With 5 figs., 5 tabs.

  20. Use of Polyphenolic Compounds in Dermatologic Oncology.

    Science.gov (United States)

    Costa, Adilson; Bonner, Michael Yi; Arbiser, Jack L

    2016-08-01

    Polyphenols are a widely used class of compounds in dermatology. While phenol itself, the most basic member of the phenol family, is chemically synthesized, most polyphenolic compounds are found in plants and form part of their defense mechanism against decomposition. Polyphenolic compounds, which include phenolic acids, flavonoids, stilbenes, and lignans, play an integral role in preventing the attack on plants by bacteria and fungi, as well as serving as cross-links in plant polymers. There is also mounting evidence that polyphenolic compounds play an important role in human health as well. One of the most important benefits, which puts them in the spotlight of current studies, is their antitumor profile. Some of these polyphenolic compounds have already presented promising results in either in vitro or in vivo studies for non-melanoma skin cancer and melanoma. These compounds act on several biomolecular pathways including cell division cycle arrest, autophagy, and apoptosis. Indeed, such natural compounds may be of potential for both preventive and therapeutic fields of cancer. This review evaluates the existing scientific literature in order to provide support for new research opportunities using polyphenolic compounds in oncodermatology. PMID:27164914

  1. ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions

    OpenAIRE

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

    2012-01-01

    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, a...

  2. Rapid, Semiquantitative Assay To Discriminate among Compounds with Activity against Replicating or Nonreplicating Mycobacterium tuberculosis.

    Science.gov (United States)

    Gold, Ben; Roberts, Julia; Ling, Yan; Quezada, Landys Lopez; Glasheen, Jou; Ballinger, Elaine; Somersan-Karakaya, Selin; Warrier, Thulasi; Warren, J David; Nathan, Carl

    2015-10-01

    The search for drugs that can kill replicating and nonreplicating Mycobacterium tuberculosis faces practical bottlenecks. Measurement of CFU and discrimination of bacteriostatic from bactericidal activity are costly in compounds, supplies, labor, and time. Testing compounds against M. tuberculosis under conditions that prevent the replication of M. tuberculosis often involves a second phase of the test in which conditions are altered to permit the replication of bacteria that survived the first phase. False-positive determinations of activity against nonreplicating M. tuberculosis may arise from carryover of compounds from the nonreplicating stage of the assay that act in the replicating stage. We mitigate these problems by carrying out a 96-well microplate liquid MIC assay and then transferring an aliquot of each well to a second set of plates in which each well contains agar supplemented with activated charcoal. After 7 to 10 days-about 2 weeks sooner than required to count CFU-fluorometry reveals whether M. tuberculosis bacilli in each well have replicated extensively enough to reduce a resazurin dye added for the final hour. This charcoal agar resazurin assay (CARA) distinguishes between bacterial biomasses in any two wells that differ by 2 to 3 log10 CFU. The CARA thus serves as a pretest and semiquantitative surrogate for longer, more laborious, and expensive CFU-based assays, helps distinguish bactericidal from bacteriostatic activity, and identifies compounds that are active under replicating conditions, nonreplicating conditions, or both. Results for 14 antimycobacterial compounds, including tuberculosis (TB) drugs, revealed that PA-824 (pretomanid) and TMC207 (bedaquiline) are largely bacteriostatic. PMID:26239979

  3. Structural determination of some uranyl compounds by vibrational spectroscopy

    International Nuclear Information System (INIS)

    The vibrational spectra of different uranyl compounds has been studied and of it spectral information has been used the fundamental asymmetric vibrational frequency, to determine the length and constant bond force U=O by means of the combination of the concept of absorbed energy and the mathematical expression of Badger modified by Jones. It is intended a factor that simplifies the mathematical treatment and the results are compared with the values obtained for other methods. (Author)

  4. Effective inhibition of hydroxyl radicals by hydroxylated biphenyl compounds.

    Science.gov (United States)

    Taira, J; Ikemoto, T; Mimura, K; Hagi, A; Murakami, A; Makino, K

    1993-01-01

    In aqueous media, approximate rate constants for the reactions between hydroxyl radicals (.OH) and biphenyl compounds such as dehydrodieugenol, magnolol, honokiol, dehydrodidihydroeugenol, dehydrodivanillyl alcohol, and dehydrodicreosol were estimated by competition reactions for .OH between these biphenyls and 5,5-dimethyl-1-pyrroline-N-oxide (DMPO). By measuring the decrease in the height of the EPR signals of the .OH spin adduct, rate constants in the order of 10(9) to 10(10) M were measured. PMID:8282234

  5. Compound heterozygote mutations in SPG7 in a family with adult-onset primary lateral sclerosis

    Science.gov (United States)

    Yang, Yi; Lynch, David R.; Lukas, Thomas; Ahmeti, Kreshnik; Sleiman, Patrick M.A.; Ryan, Eanna; Schadt, Kimberly A.; Newman, Jordan H.; Deng, Han-Xiang; Siddique, Nailah

    2016-01-01

    Objective: To identify the genetic defect for adult-onset primary lateral sclerosis (PLS) in a family with 5 patients. Methods: Whole-exome sequencing was performed to identify the shared genetic variants in 3 affected members in a PLS family with 5 affected individuals. Sanger sequencing was used for validation of the variants and for cosegregation analysis. Mitochondrial activity for both patients and unaffected siblings was measured using a SeaHorse metabolic analyzer. Results: Whole-exome sequencing and subsequent cosegregation analysis demonstrated that compound heterozygous missense variants L695P and I743T in SPG7 were the only mutations cosegregating with the disease in an autosomal recessive fashion in this family. The parents and siblings are genetically heterozygous and clinically unaffected. Functional studies suggested that the PLS-associated SPG7 mutants affect mitochondrial function when glucose is reduced. Conclusions: Compound heterozygote mutations in SPG7 are associated with adult-onset PLS, extending the spectrum of SPG7-linked neurologic diseases. Patients with the PLS phenotype should have genetic testing for paraplegin, especially when the condition is familial. PMID:27123479

  6. Phenolic Compounds and Uses in Fruit Growing

    OpenAIRE

    Sulusoglu, Melekber

    2014-01-01

    Phenolic compounds are a class of chemical compounds in organic chemistry which consist of a hydroxyl group directly bonded to an aromatic hydrocarbon group. Phenolic compounds find in cell wall structures and play a major role in the growth regulation of plant as an internal physiological regulators or chemical messengers. They are used in the fruit growing field. They are related with defending system against pathogens and stress. They increase the success of tissue culture; can be helpful ...

  7. Detection and classification of gaseous sulfur compounds by solid electrolyte cyclic voltammetry of cermet sensor array

    International Nuclear Information System (INIS)

    Electrochemical sensors composed of a ceramic-metallic (cermet) solid electrolyte are used for the detection of gaseous sulfur compounds SO2, H2S, and CS2 in a study involving 11 toxic industrial chemical (TIC) compounds. The study examines a sensor array containing four cermet sensors varying in electrode-electrolyte composition, designed to offer selectivity for multiple compounds. The sensors are driven by cyclic voltammetry to produce a current-voltage profile for each analyte. Raw voltammograms are processed by background subtraction of clean air, and the four sensor signals are concatenated to form one vector of points. The high-resolution signal is compressed by wavelet transformation and a probabilistic neural network is used for classification. In this study, training data from one sensor array was used to formulate models which were validated with data from a second sensor array. Of the 11 gases studied, 3 that contained sulfur produced the strongest responses and were successfully analyzed when the remaining compounds were treated as interferents. Analytes were measured from 10 to 200% of their threshold-limited value (TLV) according to the 8-h time weighted average (TWA) exposure limits defined by the National Institute of Occupational Safety and Health (NIOSH). True positive classification rates of 93.3, 96.7, and 76.7% for SO2, H2S, and CS2, respectively, were achieved for prediction of one sensor unit when a second sensor was used for modeling. True positive rates of 83.3, 90.0, and 90.0% for SO2, H2S, and CS2, respectively, were achieved for the second sensor unit when the first sensor unit was used for modeling. Most of the misclassifications were for low concentration levels (such 10-25% TLV) in which case the compound was classified as clean air. Between the two sensors, the false positive rates were 2.2% or lower for the three sulfur compounds, 0.9% or lower for the interferents (eight remaining analytes), and 5.8% or lower for clean air. The

  8. Detection and classification of gaseous sulfur compounds by solid electrolyte cyclic voltammetry of cermet sensor array.

    Science.gov (United States)

    Kramer, Kirsten E; Rose-Pehrsson, Susan L; Hammond, Mark H; Tillett, Duane; Streckert, Holger H

    2007-02-12

    Electrochemical sensors composed of a ceramic-metallic (cermet) solid electrolyte are used for the detection of gaseous sulfur compounds SO(2), H(2)S, and CS(2) in a study involving 11 toxic industrial chemical (TIC) compounds. The study examines a sensor array containing four cermet sensors varying in electrode-electrolyte composition, designed to offer selectivity for multiple compounds. The sensors are driven by cyclic voltammetry to produce a current-voltage profile for each analyte. Raw voltammograms are processed by background subtraction of clean air, and the four sensor signals are concatenated to form one vector of points. The high-resolution signal is compressed by wavelet transformation and a probabilistic neural network is used for classification. In this study, training data from one sensor array was used to formulate models which were validated with data from a second sensor array. Of the 11 gases studied, 3 that contained sulfur produced the strongest responses and were successfully analyzed when the remaining compounds were treated as interferents. Analytes were measured from 10 to 200% of their threshold-limited value (TLV) according to the 8-h time weighted average (TWA) exposure limits defined by the National Institute of Occupational Safety and Health (NIOSH). True positive classification rates of 93.3, 96.7, and 76.7% for SO(2), H(2)S, and CS(2), respectively, were achieved for prediction of one sensor unit when a second sensor was used for modeling. True positive rates of 83.3, 90.0, and 90.0% for SO(2), H(2)S, and CS(2), respectively, were achieved for the second sensor unit when the first sensor unit was used for modeling. Most of the misclassifications were for low concentration levels (such 10-25% TLV) in which case the compound was classified as clean air. Between the two sensors, the false positive rates were 2.2% or lower for the three sulfur compounds, 0.9% or lower for the interferents (eight remaining analytes), and 5.8% or lower for

  9. Structural changes in amorphous organic compounds and their role during chemical transformations

    International Nuclear Information System (INIS)

    Using butanediol vinylacetate and dimetacrylate as an example, it can be shown that structural changes of amorphous-liquid substance play an important part at chemical transformations of amorphous compounds and chemical reaction rate provides an function of local order. When the amorphous polymer is viewed as an system of multiple transformations, each gives birth to the definite local order, the calculation of recombination reaction of active centers accumulated during irradiation of polymer at 77 K is carried out. Concentration of recombinated centers rises steeply near each transformation Tk

  10. Micro- and Nanostructured Metal Oxide Chemical Sensors for Volatile Organic Compounds

    Science.gov (United States)

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

    2008-01-01

    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.

  11. Titanium alkoxide compound

    Science.gov (United States)

    Boyle, Timothy J.

    2007-08-14

    A titanium alkoxide composition is provided, as represented by the chemical formula (OC.sub.6H.sub.5N).sub.2Ti(OC.sub.6H.sub.5NH.sub.2).sub.2. As prepared, the compound is a crystalline substance with a hexavalent titanium atom bonded to two OC.sub.6H.sub.5NH.sub.2 groups and two OC.sub.6H.sub.5N groups with a theoretical molecular weight of 480.38, comprising 60.01% C, 5.04% H and 11.66% N.

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

    DEFF Research Database (Denmark)

    Bagger-Jørgensen, Rico; Meyer, Anne S.; Pinelo, Manuel; Varming, Camilla; Jonsson, Gunnar Eigil

    2011-01-01

    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....

  13. Estimate of consumption of phenolic compounds by Brazilian population

    OpenAIRE

    Vanesa Gesser Corrêa; Camila Tureck; Gelvani Locateli; Rosane Marina Peralta; Eloá Angélica Koehnlein

    2015-01-01

    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 ...

  14. Graphene Made by Mechanical Exfoliation of Graphite Intercalation Compound

    Science.gov (United States)

    Fukada, Seiya; Shintani, Yumi; Shimomura, Midori; Tahara, Fumiya; Yagi, Ryuta

    2012-08-01

    We report a method of making few-layer graphene flakes by mechanically exfoliating SbCl5-graphite intercalation compounds (GICs). The number of layers of exfoliated graphene flakes had a particular distribution relevant to the stage structure of the GICs. The carrier doping of the few-layer graphene flakes was about two orders of magnitude smaller than that expected from the stoichiometry of the GICs. The measured electric mobility was comparable to that made from pristine graphite.

  15. Differences in serum concentrations of organochlorine compounds by occupational social class in pancreatic cancer

    International Nuclear Information System (INIS)

    Background: The relationships between social factors and body concentrations of environmental chemical agents are unknown in many human populations. Some chemical compounds may play an etiopathogenic role in pancreatic cancer. Objective: To analyze the relationships between occupational social class and serum concentrations of seven selected organochlorine compounds (OCs) in exocrine pancreatic cancer: dichlorodiphenyltrichloroethane (p,p'-DDT), dichlorodiphenyldichloroethene (p,p'-DDE), 3 polychlorinated biphenyls (PCBs), hexachlorobenzene, and β-hexachlorocyclohexane. Methods: Incident cases of exocrine pancreatic cancer were prospectively identified, and interviewed face-to-face during hospital admission (n=135). Serum concentrations of OCs were analyzed by high-resolution gas chromatography with electron-capture detection. Social class was classified according to occupation. Results: Multivariate-adjusted concentrations of all seven compounds were higher in occupational social classes IV-V (the less affluent) than in classes I-II; they were higher as well in class III than in classes I-II for four compounds. Concentrations of six OCs were higher in manual workers than in non-manual workers (p<0.05 for PCBs). Social class explained statistically between 3.7% and 5.7% of the variability in concentrations of PCBs, and 2% or less variability in the other OCs. Conclusions: Concentrations of most OCs were higher in the less affluent occupational social classes. In pancreatic cancer the putative causal role of these persistent organic pollutants may not be independent of social class. There is a need to integrate evidence on the contribution of different social processes and environmental chemical exposures to the etiology of pancreatic and other cancers

  16. Water-soluble organic compounds in biomass burning aerosols over Amazonia1. Characterization by NMR and GC-MS

    Science.gov (United States)

    Graham, Bim; Mayol-Bracero, Olga L.; Guyon, Pascal; Roberts, Gregory C.; Decesari, Stefano; Facchini, M. Cristina; Artaxo, Paulo; Maenhaut, Willy; Köll, Peter; Andreae, Meinrat O.

    2002-09-01

    As part of the European contribution to the Large-Scale Atmosphere-Biosphere Experiment in Amazonia (LBA-EUSTACH), aerosols were sampled at representative pasture and primary rainforest sites in Rondônia, Brazil, during the 1999 ``burning season'' and dry-to-wet season transition (September-October). Water-soluble organic compounds (WSOCs) within the samples were characterized using a combination of 1H Nuclear Magnetic Resonance (NMR) spectroscopy for chemical functional group analysis, and Gas Chromatography-Mass Spectrometry (GC-MS) for identification and quantification of individual low-molecular-weight compounds. The 1H NMR analysis indicates that WSOCs are predominantly aliphatic or oxygenated aliphatic compounds (alcohols, carboxylic acids, etc.), with a minor content of aromatic rings carrying carboxylic and phenolic groups. Levoglucosan (1,6-anhydro-β-D-glucose), a well-known cellulose combustion product, was the most abundant individual compound identified by GC-MS (0.04-6.90 μg m-3), accounting for 1-6% of the total carbon (TC) and 2-8% of the water-soluble organic carbon (WSOC). Other anhydrosugars, produced by hemicellulose breakdown, were detected in much smaller amounts, in addition to series of acids, hydroxyacids, oxoacids, and polyalcohols (altogether 2-5% of TC, 3-6% of WSOC). Most correlated well with organic carbon, black carbon, and potassium, indicating biomass burning to be the major source. A series of sugar alcohols (mannitol, arabitol, erythritol) and sugars (glucose, fructose, mannose, galactose, sucrose, trehalose) were identified as part of the natural background aerosol and are probably derived from airborne microbes and other biogenic material. The bulk of the WSOCs (86-91% WSOC) eluded analysis by GC-MS and may be predominantly high-molecular weight in nature.

  17. Catalytic properties of niobium compounds

    International Nuclear Information System (INIS)

    The catalytic activity and selectivity of niobium compounds including oxides, salts, organometallic compounds and others are outlined. The application of these compounds as catalysts to diversified reactions is reported. The nature and action of niobium catalysts are characteristic and sometimes anomalous, suggesting the necessity of basic research and the potential use as catalysts for important processes in the chemical industry. (Author)

  18. Compounding in synthetic aperture imaging

    DEFF Research Database (Denmark)

    Hansen, J. M.; Jensen, J. A.

    2012-01-01

    A method for obtaining compound images using synthetic aperture data is investigated using a convex array transducer. The new approach allows spatial compounding to be performed for any number of angles without reducing the frame rate or temporal resolution. This important feature is an intrinsic...... from multiple spherical emissions to synthesize multiple transmit and receive apertures, corresponding to imaging the tissue from multiple directions. The many images are added incoherently, to produce a single compound image. Using a 192-element, 3.5-MHz, λ-pitch transducer, it is demonstrated from...... tissue-phantom measurements that the speckle is reduced and the contrast resolution improved when applying synthetic aperture compound imaging. At a depth of 4 cm, the size of the synthesized apertures is optimized for lesion detection based on the speckle information density. This is a performance...

  19. Different anti-adipogenic effects of bio-compounds on primary visceral pre-adipocytes and adipocytes.

    Science.gov (United States)

    Colitti, Monica; Stefanon, Bruno

    2016-01-01

    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

  20. Biokinetics of radioactive compounds

    International Nuclear Information System (INIS)

    Biokinetics of radioactive compounds in the human organism represent the central notion in this work, consisting of a theoretical and an experimental part. The first chapter contains definitions and explanations on the importance of the biokinetics of radioactive compounds in clinical therapy and pharmaceuticals research as well as for assessing radiation exposure and radiation hazards. Chapter 2 describes the bases of the biokinetics of radioactive compounds in the medical and non-medical sector, and biokinetics. Chapter 3 deals with obtaining biokinetics data for radioactive compounds from investigations in animals and man, evaluation of measurements, transferring data obtained by animal experiments to man, and with the variability of biokinetics data. In Chapter 4 the results of comprehensive studies in literature on the biokinetics of radioactive compounds are summarized. They relate to three areas: professional and environmental incorporation of radioactive compounds, use of radioactive pharmaceuticals in therapy and research, and incorporation of radioactive compounds by embryo and fetus in consequence of the uptake of radioactive compounds by the mother. Chapter 5 gives an assessment of radiation hazards from radioactive compounds in connection with occupational radiation exposure and nuclear diagnostics in vivo, and a comparison with other risks. For that purpose the concept of effective dose equivalent is applied in connection with suitable risk coefficients to professional and nuclear-medical radiation exposure. Chapter 6 is dedicated to measurement of the biokinetics of radioactive compounds in man using conventional devices. The object of Chapter 7 is measurement of the biokinetics of radioactive pharmaceuticals in man by means of single photon emission computed tomography. (orig./MG)

  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

    2015-04-01

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

    Institute of Scientific and Technical Information of China (English)

    ILYASHEVICH V.D.; PAVLOVA E.I.; KORITSKAYA N.G.; MAMONOV S.N.; SHULGIN D.R.; MALTSEV E.V.

    2012-01-01

    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.

  3. Control of SOM Stabilization by Preferential Sorption of Nitrogenous Compounds

    Science.gov (United States)

    Sollins, P.; Filley, T.; Crow, S.; Swanston, C.; Lajtha, K.; Caldwell, B.

    2004-12-01

    Sequential density fractionation separates organic, mineral, and organo-mineral particles mainly according to the ratio of organic to mineral material (organic loading). Previous studies all show a consistent increase in %N (decrease in C:N) with increasing particle density from about 1.6 to 2.5 g cm-3. Correlated with this increase is a decrease in polysaccharides and increase in alkyl and aromatic compounds. We interpret these trends as due to strong binding by amino-N and carboxyl-rich compounds to mineral surfaces creating a strongly sorbed N-rich inner layer onto which neutral polysaccharides and other less polar (and less strongly sorbed) compounds attach (via both electrostatic and covalent bonds) more readily than they would onto clean mineral surfaces. As a first test of this hypothesis, we fractionated a forest Andisol at 1.65, 1.8, 2.0, 2.25, and 2.6 g cm-3. Mass recovery was greatest in the 2.0-2.25 and 2.25-2.6 g cm-3 fractions. Samples were analyzed for total C and N, 13C, 15N, and 14C. Cu oxidation, TMAH, and other molecular, isotopic and spectroscopic techniques were used to determine the organic matter composition of the fractions.

  4. Extraction of valuable compounds from mangosteen pericarps by hydrothermal assisted sonication

    Science.gov (United States)

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

    2015-12-01

    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.

  5. Photocatalytic and chemical oxidation of organic compounds in supercritical carbon dioxide. 1998 annual progress report

    International Nuclear Information System (INIS)

    'This report summarizes the results of work done during the first 1.3 years of a three year project. During the first nine months effort focussed on the design, construction and testing of a closed recirculating system that can be used to study photochemistry in supercritical carbon dioxide at pressures up to 5,000 psi and temperatures up to about 50 C. This was followed by a period of work in which the photocatalytic oxidation of benzene and acetone in supercritical, liquid, and gaseous carbon dioxide containing dissolved oxygen was demonstrated. The photocatalyst was titanium dioxide supported on glass spheres. This was the first time it was possible to observe photocatalytic oxidation in a supercritical fluid and to compare reaction in the three fluid phases of a solvent. This also demonstrated that it is possible to purify supercritical and liquid carbon dioxide using photochemical oxidation with no chemical additions other than oxygen. The oxidation of benzene produced no intermediates detectable using on line spectroscopic analysis or by gas chromatographic analysis of samples taken from the flow system. The catalyst surface did darken as the reaction proceeded indicating that oxidation products were accumulating on the surface. This is analogous to the behavior of aromatic compounds in air phase photocatalytic oxidation. The reaction of acetone under similar conditions resulted in the formation of low levels of by-products. Two were identified as products of the reaction of acetone with itself (4-methyl-3-penten-2-one and 4-hydroxy-4-methyl-2-pentanone) using gas chromatography with a mass spectrometer detector. Two other by-products also appear to be from the self-reaction of acetone. By-products of this type had not been observed in prior studies of the gas-phase photocatalytic oxidation of acetone. The by-products that have been observed can also be oxidized under the treatment conditions. The above results establish that photocatalytic oxidation of

  6. Bonding characteristics and site occupancies of alloying elements in Zr3Al2 compound from first principles

    International Nuclear Information System (INIS)

    Highlights: • Alloying behaviors of Zr3Al2 by Ti, V and Cr were investigated. • Ti, V, and Cr prefer to occupy the Zr3 site. • The alloying elements can improve internal atomic forces. • Bonding characteristics and mechanism of site preference are analyzed. - Abstract: The bonding characteristics and site occupancies of the intermetallic compound Zr3Al2 alloyed by Ti, V and Cr elements have been investigated using first-principles methods based on density functional theory. By calculating the impurity formation energy, the alloying elements Ti, V, and Cr prefer to occupy the Zr3 site in Zr3Al2 compound. The lattice parameter and bond length after alloying at Al site are also discussed. The results showed that alloying elements Ti, V, and Cr are beneficial to improve the internal atomic forces of Zr3Al2. The bonding characteristics and mechanism of site preference in pure and alloyed Zr3Al2 are analyzed with differential electron density as well as density of states. It can be concluded that the bonding charge accumulation at the Zr3 site is along X-Al (X = Ti, V and Cr) directions while the bonding charge depletion is along X-Zr3 directions by analyzing the differential electron density of (1 1 0) plane after replacing Al with Ti, V and Cr. Total and partial density of states analysis showed that there is a strong hybridization between Al 3s-states and transition metal d-states

  7. Investigation of the chemical identity of soluble organophosphorus compounds found in natural waters. Research report

    International Nuclear Information System (INIS)

    Four algal species (Chlamydomonas reinhardtii, Chlorella pyrenoidosa, Anacystis nidulans, and Anabaena flos-aquae) were grown in batch culture on 32P labelled media to yield dissolved organic phosphorus (DOP) compounds containing a radioactive tag. The DOP compounds of filtered culture solutions were characterized by Sephadex gel filtration and thin layer chromatography (TLC) as a function of culture age. Additional TLC of individual Sephadex fractions was conducted. Time, culture and known compounds (inositol mono- and hexaphosphate) comparisons were made. High performance liquid chromatography was used to separate inositol mono- and hexaphosphates and to compare the DOP components of one algal species (C. reinhardtii) with inositol phosphates. Combinations of alkaline bromination and Sephadex pretreatment were examined

  8. Native Fluorescence Detection Methods and Detectors for Naphthalene and/or Other Volatile Organic Compound Vapors

    Science.gov (United States)

    Hug, William F. (Inventor); Bhartia, Rohit (Inventor); Reid, Ray D. (Inventor); Lane, Arthur L. (Inventor)

    2014-01-01

    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.

  9. A model explaining and predicting lamb flavour from the aroma-active chemical compounds released upon grilling light lamb loins.

    Science.gov (United States)

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

    2014-12-01

    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. PMID:25089786

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

    Directory of Open Access Journals (Sweden)

    Maria Isabel Yeannes

    2008-12-01

    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.

  11. Phenolic compounds in oats

    OpenAIRE

    Skoglund, Maria

    2008-01-01

    This research project examined how to treat raw oat material for oat-based food products in order to sustain or increase the levels of phenolic compounds. The focus was mainly on the avenanthramides, which are potentially health beneficial bioactive components found exclusively in oats. A proposed enzymatic decrease in avenanthramide levels when non heat-treated milled oats are steeped in water was investigated. The decrease was strongly suggested to be caused by a polyphenol oxidase. Althoug...

  12. Mechanistic Study of Oxygen Atom Transfer Catalyzed by Rhenium Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Xiaopeng Shan

    2003-08-05

    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.

  13. 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.

    1991-02-01

    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.

  14. Cyclophanes Or Cyclodextrins: What Is The Best Host For Aromatic Volatile Organic Compounds ?

    OpenAIRE

    Ionut Dron, Paul; Fourmentin, Sophie; Cazier, Francine; Landy, David; Surpateanu, Gheorghe

    2008-01-01

    Abstract The first results of the complexing ability of cyclobis(paraquat-p-phenylene) as supramolecular host with different aromatic volatile organic compounds are presented. The formation constants of cyclobis(paraquat-p-phenylene) with toluene and halogenobenzenes were determinated in aqueous solution by static headspace associated with gas chromatography and compared with the ones obtained by cyclodextrins. The data indicated the formation of 1:1 inclusion compounds in both ca...

  15. 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

    2012-10-01

    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.

  16. Biodegradable compounds: Rheological, mechanical and thermal properties

    Science.gov (United States)

    Nobile, Maria Rossella; Lucia, G.; Santella, M.; Malinconico, M.; Cerruti, P.; Pantani, R.

    2015-12-01

    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.

  17. 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)

    2002-01-01

    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.

  18. Assessment of Energetic Compounds, Semi-volatile Organic Compounds, and Trace Elements in Streambed Sediment and Stream Water from Streams Draining Munitions Firing Points and Impact Areas, Fort Riley, Kansas, 2007-08

    Science.gov (United States)

    Coiner, R.L.; Pope, L.M.; Mehl, H.E.

    2010-01-01

    An assessment of energetic compounds (explosive and propellant residues) and associated semi-volatile organic compounds (SVOCs) and trace elements in streambed sediment and stream water from streams draining munitions firing points and impact areas at Fort Riley, northeast Kansas, was performed during 2007-08 by the U.S. Geological Survey (USGS) in cooperation with the U.S. Army. Streambed sediment from 16 sampling sites and stream-water samples from 5 sites were collected at or near Fort Riley and analyzed for as many as 17 energetic compounds, 65 SVOCs, and 27 trace elements. None of the energetic compounds or SVOCs were detected in streambed sediment collected from sites within the Fort Riley Military Reservation. This may indicate that these compounds either are not transported from dispersal areas or that analytical methods are not sensitive enough to detect the small concentrations that may be transported. Concentrations of munitions-associated trace elements did not exceed sediment-quality guidelines recommended by the U.S. Environmental Protection Agency (USEPA) and are not indicative of contamination of streambed sediment at selected streambed sampling sites, at least in regards to movement from dispersal areas. Analytical results of stream-water samples provided little evidence of contamination by energetic compounds, SVOCs, or associated trace elements. Perchlorate was detected in 19 of 20 stream-water samples at concentrations ranging from an estimated 0.057 to an estimated 0.236 ug/L (micrograms per liter) with a median concentration of an estimated 0.114 ug/L, substantially less than the USEPA Interim Health Advisory criterion (15 ug/L), and is in the range of documented background concentrations. Because of these small concentrations and possible natural sources (precipitation and groundwater), it is likely that the occurrence of perchlorate in stream water is naturally occurring, although a definitive identification of the source of perchlorate in

  19. Nomenclature and spelling rules of chemistry in Hungary Pt. 1 Nomenclature of elements and inorganic compounds

    International Nuclear Information System (INIS)

    The part of the updated edition of 'Nomenclature and spelling rules of chemistry in Hungary' (Budapest, 1972), referring to the isotopically modified inorganic compounds is presented. The rules are based on the proposals of IUPAC (1981). Spelling rules concerning the isotopically substituted, isotopically labelled, specifically labelled, selectively and non-selectively labelled compounds, and the positional and numbering rules of nuclides are treated. (Sz.J.)

  20. Offset Compound Gear Drive

    Science.gov (United States)

    Stevens, Mark A.; Handschuh, Robert F.; Lewicki, David G.

    2010-01-01

    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.

  1. 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

    2010-01-01

    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.

  2. Recognition of chemical compounds in contaminated water using time-dependent multiple dose cellular responses

    International Nuclear Information System (INIS)

    Highlights: ► Dose- and time-dependent cellular responses are used to evaluate the cytotoxicity. ► The CI can reflect the cell number, cell viability, morphological change, etc. ► The CSVID can capture the dynamic information after cells exposed to toxins. ► The multi-class classification can distinguish the compounds using multi-doses. ► The majority vote strategy (fingerprint) can improve the classification accuracy. - Abstract: An early determination of toxicant compounds of water contaminations can gain critical time to protect citizens’ health and save substantial amounts of medical costs. To determine toxins in real time, a multi-dose classification algorithm using cellular state variable identification (CSVID) is developed in this paper. First, the dynamic cytotoxicity response profiles of living cells are measured using a real-time cell electronic sensing (RT-CES) system. Changes in cell number expressed as cell index (CI) are recorded on-line as time series. Then CSVID, which reflects the cell killing, cell lysis and certain cellular pathological changes, is extracted from those dynamic cellular responses. Finally, a support vector machine (SVM) algorithm based on CSVID is employed to classify chemical compounds and determine their analogous cellular response pathway. In order to increase the classification accuracy, a majority vote of the class labels is also proposed. Several validation studies demonstrate that CSVID-based classification algorithm has great potential in distinguishing the cytotoxicity response of the cells in the presence of toxins.

  3. Chemical kinetic study of the oxidation of toluene and related cyclic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Mehl, M; Frassoldati, A; Fietzek, R; Faravelli, T; Pitz, W; Ranzi, E

    2009-10-01

    Chemical kinetic models of hydrocarbons found in transportation fuels are needed to simulate combustion in engines and to improve engine performance. The study of the combustion of practical fuels, however, has to deal with their complex compositions, which generally involve hundreds of compounds. To provide a simplified approach for practical fuels, surrogate fuels including few relevant components are used instead of including all components. Among those components, toluene, the simplest of the alkyl benzenes, is one of the most prevalent aromatic compounds in gasoline in the U.S. (up to 30%) and is a promising candidate for formulating gasoline surrogates. Unfortunately, even though the combustion of aromatics been studied for a long time, the oxidation processes relevant to this class of compounds are still matter of discussion. In this work, the combustion of toluene is systematically approached through the analysis of the kinetics of some important intermediates contained in its kinetic submechanism. After discussing the combustion chemistry of cyclopentadiene, benzene, phenol and, finally, of toluene, the model is validated against literature experimental data over a wide range of operating conditions.

  4. Detection of Two Phosphorus Containing Anacardic Compounds by Paper Chromatography

    Directory of Open Access Journals (Sweden)

    K. Sridharan

    1967-10-01

    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.

  5. Determination of carbonyl compounds in air by HPLC

    International Nuclear Information System (INIS)

    A method for the determination of seven carbonyl compounds in air is presented. The procedure involve sampling of air by a Sep-Pak cartridge impregnated with 2,4-dinitrophenylhydrazine. Elution was done with 3 mL of acetonitrile and the eluate was diluted to 5 mL. The analysis was done by HPLC with UV detection and external standard method quantification. It has been achieved relative standard deviations about 5% and detection limits of 80 ng/cartridge for formaldehyde, acetaldehyde and acetone+acrolein. Three different types of samples (rural, urban, petrol emission) were successfully analyzed

  6. Solvent extraction of indium, tin, arsenic, and antimony by non-phosphorous compounds

    International Nuclear Information System (INIS)

    The extraction methods of In, Ti, Sn, As and Sb using non-phosphorous compounds are reviewed. This report is the continuation of the BIB-212 (pt.1) report concerned by Zn, Cd, Pb and Ag. So, the main elements of Zn ores are studied in these two reports

  7. Revisiting benzene cluster cations for the chemical ionization of dimethyl sulfide and select volatile organic compounds

    Science.gov (United States)

    Kim, Michelle J.; Zoerb, Matthew C.; Campbell, Nicole R.; Zimmermann, Kathryn J.; Blomquist, Byron W.; Huebert, Barry J.; Bertram, Timothy H.

    2016-04-01

    Benzene cluster cations were revisited as a sensitive and selective reagent ion for the chemical ionization of dimethyl sulfide (DMS) and a select group of volatile organic compounds (VOCs). Laboratory characterization was performed using both a new set of compounds (i.e., DMS, β-caryophyllene) as well as previously studied VOCs (i.e., isoprene, α-pinene). Using a field deployable chemical-ionization time-of-flight mass spectrometer (CI-ToFMS), benzene cluster cations demonstrated high sensitivity (> 1 ncps ppt-1) to DMS, isoprene, and α-pinene standards. Parallel measurements conducted using a chemical-ionization quadrupole mass spectrometer, with a much weaker electric field, demonstrated that ion-molecule reactions likely proceed through a combination of ligand-switching and direct charge transfer mechanisms. Laboratory tests suggest that benzene cluster cations may be suitable for the selective ionization of sesquiterpenes, where minimal fragmentation (validated against an atmospheric pressure ionization mass spectrometer, where measurements from the two instruments were highly correlated (R2 > 0.95, 10 s averages) over a wide range of sampling conditions.

  8. Bond lengths and bond strengths in compounds of the 5f elements

    International Nuclear Information System (INIS)

    The variation of bond length (D) with bond strength (S) in normal valence compounds of 3d, 4d, 5d-4f, and 6d-5f elements can be represented approximately as D(S)=D(0.5) F(S), where D(0.5) is a characteristic constant for a given bond and F(S) an empirical function which is the same for all bonds. A bond strength Ssub(ij)=Ssub(ji) is assigned to the bond between atoms i and j such that Σsub(j)Ssub(ij)=Vsub(i) and Σsub(i)Ssub(ij)=Vsub(j), where Vsub(i) and Vsub(j) are the normal valences of the two atoms. The function F(S) decreases monotonically with increasing S, and is normalized to unity at S=0.5, so that the constant D(0.5) has the physical meaning of being the bond length adjusted to S=0.5. In this paper, this method of interpretation is used to interpret and systematize the experimental results on bond lengths in oxides, halides and oxy-halides of the 5f elements. (Auth.)

  9. Inhibition of Clostridium botulinum by antioxidants, phenols, and related compounds.

    OpenAIRE

    Reddy, N R; Pierson, M. D.; Lechowich, R. V.

    1982-01-01

    A total of 75 compounds, including antioxidants, preservatives, gallic acid and p-hydroxybenzoic acid esters, hydroquinones, hydroxyquinolines, phenol derivatives, and related compounds, were screened for their antibotulinal activity in prereduced Thiotone-yeast extract-glucose broth. The most effective inhibitors of Clostridium botulinum growth and toxin production were long-chain esters of p-hydroxybenzoic acid and gallic acid, antioxidants, and butylphenol derivatives. The antioxidant nord...

  10. Goldenphilicity: Luminescent gold compounds

    International Nuclear Information System (INIS)

    In the solids and molecules different types of bonds are presented depending on the involved atoms, covalent bonds are common among elements of open shell, where more bond orbitals are filled than anti bond orbitals. It is expected that ionic bonds among closed shell atoms which have charges of opposite sign. Bonds type Van der Waals are presented among molecules which have a bipolar moment. It would not be expected bonds among zero charge species, or more generally with the same nominal charge and in any case the attractive forces would be very small. In fact it is expected that two metallic cations to be repelled each other. There recently is evidence that in organic or organometallic compounds could exist attractive interactions between two cations of the d8 -d10 -s2 families. These bonds are weak but stronger than those of Van der Waals. They are compared with the hydrogen bonds. In this work it was reviewed some examples in which the goldenphilicity plays an important role in the luminescence that the gold complexes present. Examples of mono, bi and trinuclear and the structures that these organometallic compounds could take are examined. (Author)

  11. Separation of halogens from uranium compounds by means of pyrohydrolysis and their determination by ion chromatography

    International Nuclear Information System (INIS)

    This paper describs the determination of fluorine in nuclear grade uranium compounds by means of phyrohydrolysis. A stream of wet oxygem at a temperature of 900 to 10000C is passed through a quartz tube where the powdered samples is put. The halogens are volatilized as their respective acids that are absorbed in a buffer solution or water. The measurements are made with ion-seletive eletrodes or by ion chromatography. The sensitivity is of 1μg F-/g and 5μg Cl-/g. The separation of fluorine from uranium compounds by diferent methods is discussed. (Author)

  12. Anoxic-cell radiosensitization induced by heterocyclic compounds

    International Nuclear Information System (INIS)

    The anoxic cell compartment of in vivo solid tumors limits to some extent the effects of therapeutic radiation. The development of anoxic-cell radiosensitizers, as represented by the imidazole derivatives, has been given considerable attention. Hyperbaric oxygen was also considered for this purpose, Misonidazole, one of the imidazole derivatives, has a radiosensitization effect on anoxic cell killing. However, clinical application was not feasible because the drug proved to be toxic to the central nervous system. The extent of neurotoxicity of the imidazole derivatives correlates with the lipophilicity of the drugs. If the hydrophilicity of the drug could be increased to the extent that the toxicity to the central nervous system would be diminished, then the effect of anoxic-cell radiosensitization of the drug in unit drug amount/body weight or body surface could be maintained. The authors assayed a series of compounds, o-, m-, and p-nitrophenyl-tatrazoles, for their possible anoxic-cell radiosensitization effects. The differential effects were observed among the three isomers by cell survival assays in colony formations of Chinese hamster V-79 strain of cells, in vitro

  13. Optimizing Synthetic Aperture Compound Imaging

    DEFF Research Database (Denmark)

    Hansen, Jens Munk; Jensen, Jørgen Arendt

    2012-01-01

    Spatial compound images are constructed from synthetic aperture data acquired using a linear phased-array transducer. Compound images of wires, tissue, and cysts are created using a method, which allows both transmit and receive compounding without any loss in temporal resolution. Similarly to...... optimal for lesion detection. Synthetic aperture data are acquired from unfocused emissions and 154 compound images are constructed by synthesizing different aperture configurations with more or less compounding, all maintaining a constant resolution across depth corresponding to an f-number of 2.0 for...... transmit and receive. The same configurations are used for scanning a phantom with cysts, and it is demonstrated how an improved cysts contrast follows from an aperture configuration, which gives a higher value for the performance measure extracted from the phantom without cysts. A correlation value R = 0...

  14. Characterization of rhenium compounds obtained by electrochemical synthesis after aging process

    Energy Technology Data Exchange (ETDEWEB)

    Vargas-Uscategui, Alejandro, E-mail: avargasuscat@ing.uchile.cl [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)

    2014-12-15

    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.

  15. Optical biosensors for bacteria detection by a peptidomimetic antimicrobial compound.

    Science.gov (United States)

    Tenenbaum, Elena; Segal, Ester

    2015-11-21

    In this work we present a label-free optical biosensor for rapid bacteria detection using a novel peptide-mimetic compound, as the recognition element. The biosensor design is based on an oxidized porous silicon (PSiO2) nanostructure used as the optical transducer, functionalized with the sequence K-[C12K]7 (referred to as K-7α12), which is a synthetic antimicrobial peptide. This compound is a member of a family of oligomers of acylated lysines (OAKs), mimicking the hydrophobicity and charge of natural antimicrobial peptides. The OAK is tethered to the PSiO2 film and the changes in the reflectivity spectrum are monitored upon exposure to Escherichia coli (E. coli) bacterial suspensions and their lysates. We show that capture of bacterial cell fragments induces predictable changes in the reflectivity spectrum, proportional to E. coli concentrations, thereby enabling rapid, sensitive and reproducible detection of E. coli at concentrations as low as 10(3) cells per mL. While for intact bacterial cells, the K-7α12-tethered PSiO2 shows a poor capturing ability, resulting in an insignificant optical response. The biosensor performance is also studied upon exposure to model Gram positive and negative bacterial lysates, suggesting preferential capture of E. coli cell fragments in the presented scheme. These OAK-based biosensors offer significant advantages in comparison with conventional antibody-based assays, in terms of their simple and cost-effective production, while providing numerous possible sequence combinations for designing new detection schemes. PMID:26456237

  16. Towards a predictive route for selection of doping elements for the thermoelectric compound PbTe from first-principles

    International Nuclear Information System (INIS)

    Striving for improvements of the thermoelectric (TE) properties of the technologically important lead telluride (PbTe) compound, we investigate the influence of different doping elements on the thermal conductivity, Seebeck coefficient, and electrical conductivity applying density functional theory calculations. Our approach combines total-energy calculations yielding lattice vibrational properties with the Boltzmann transport theory to obtain electronic transport properties. We find that doping with elements from the 1st and 3rd columns of the periodic table reduces the sound velocity and, consequently, the lattice thermal conductivity, while 2nd column dopants have no such influence. Furthermore, 1.6 at. % doping with 4th and 5th column elements provides the highest reduction of lattice thermal conductivity. Out of this group, Hf doping results in maximum reduction of the sound velocity from 2030 m s−1 for pure PbTe to 1370 m s−1, which is equivalent to ca. 32% reduction of lattice thermal conductivity. The highest power factor values calculated for 1.6 at. % doping range between 40 and 56 μW cm−1 K−2, and are obtained for substitution with dopants having the same valence as Pb or Te, such as those located at the 2nd, 14th, and 16th columns of the periodic table. We demonstrate how this method may be generalized for dopant-selection-oriented materials design aimed at improving TE performance of other compounds

  17. Oxidation of refractory sulfur compounds over Ti-containing mesoporous molecular sieves prepared by using a fluorosilicon compound.

    Science.gov (United States)

    Jeong, Kwang-Eun; Cho, Chin-Soo; Chae, Ho-Jeong; Kim, Chul-Ung; Jeong, Soon-Yong

    2010-05-01

    Titanium containing mesoporous molecular sieve (Ti-MMS) catalysts were studied for the oxidative desulfurization of refractory sulfur compounds. Ti-MMS catalysts were synthesized from fluorosilicon compounds and Ti with the hydrolysis reaction of H2SiF6 in an ammonia-surfactant mixed solution. The solid products were characterized by XRD, XRF, nitrogen adsorption, and diffuse reflectance UV-vis spectroscopy. Effects of Ti loading and oxidant/sulfur mole ratio, and sulfur species on ODS activity were investigated. PMID:20358997

  18. Bioactivity of volatile organic compounds produced by Pseudomonas tolaasii

    Directory of Open Access Journals (Sweden)

    Pietro eLo Cantore

    2015-10-01

    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.

  19. A cell-based fascin bioassay identifies compounds with potential anti-metastasis or cognition-enhancing functions

    Directory of Open Access Journals (Sweden)

    Robert Kraft

    2013-01-01

    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.

  20. Labelled compounds. (Pt. B)

    International Nuclear Information System (INIS)

    Since the end of World War II there has been a tremendous increase in the number of compounds that have been synthesized with radioactive or stable isotopes. They have found application in many diverse fields, so much so, that hardly a single area in pure and applied science has not benefited. Not surprisingly it has been reflected in appearance of related publications. The early proceedings of the Symposia on Advances in Trace Methodology were soon followed by various Euratom sponsored meetings in which methods of preparing and storing labelled compounds featured prominently. In due course a resurgence of interest in stable isotopes, brought about by their greater availability (also lower cost) and partly by development of new techniques such as gas chromatography - mass spectrometry (gc-ms), led to the publication of proceedings of several successful conferences. More recently conferences dealing with the synthesis and applications of isotopes and isotopically labelled compounds have been established on a regular basis. In addition to the proceedings of conferences and journal publications individuals left their mark by producing definitive texts, usually on specific nuclides. Only the classic two volume publication of Murray and Williams (Organic syntheses with isotopes, New York 1985), now over 30 years old and out of print, attempted to do justice to several nuclides. With the large amount of work that has been undertaken since then it seems unlikely that an updated edition could be produced. The alternative strategy was to ask scientists currently active to review specific areas and this is the approach adopted in the present series of monographs. In this way it is intended to cover the broad advances that have been made in the synthesis and applications of isotopes and isotopically labelled compounds in the physical and biomedical sciences. (author). refs.; figs.; tabs

  1. Binary systems solubilities of inorganic and organic compounds

    CERN Document Server

    Stephen, H

    1963-01-01

    Solubilities of Inorganic and Organic Compounds, Volume 1: Binary Systems, Part 1 is part of an approximately 5,500-page manual containing a selection from the International Chemical Literature on the Solubilities of Elements, Inorganic Compounds, Metallo-organic and Organic Compounds in Binary, Ternary and Multi-component Systems. A careful survey of the literature in all languages by a panel of scientists specially appointed for the task by the U.S.S.R. Academy of Sciences, Moscow, has made the compilation of this work possible. The complete English edition in five separately bound volumes w

  2. 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

    2006-01-01

    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.

  3. Study of reactions of metals with sulphur and phosphorus compounds by pulsed temperatures

    International Nuclear Information System (INIS)

    The anti-wear action of sulphur and phosphorus compounds which are usually added to gear-oils depends on chemical reactions with the metallic surfaces of the gears. These reactions occur both at the bulk oil temperature (approx. 100°C) and during high temperatures (approx. 600°C) of short duration when the gearteeth come into contact under lead. The temperature flashes were simulated in an apparatus in which short pulses of electric current were used to heat metal wires immersed in mineral oil containing S35 and P32 labelled compounds in solution. The radioactivity acquired by the wires was measured. The extent of the reactions was determined as a function of temperature and time and the results were interpreted in terms of conventional kinetic laws. The modification of the reaction rates by the presence of other compounds in the solution was studied. The effect of pre-formed surface films containing sulphur phosphorus, chlorine and/or oxygen was also determined. In explaining the results, the structure of the materials used and the diffusion processes whereby the reactions occur beyond the initial stages were considered. (author)

  4. A novel method developed for estimating mineralization efficiencies and its application in PC and PEC degradations of large molecule biological compounds with unknown chemical formula.

    Science.gov (United States)

    Li, Guiying; Liu, Xiaolu; An, Taicheng; Wong, Po Keung; Zhao, Huijun

    2016-05-15

    A new method to estimate the photocatalytic (PC) and photoelectrocatalytic (PEC) mineralization efficiencies of large molecule biological compounds with unknown chemical formula in water was firstly developed and experimentally validated. The method employed chemical oxidation under the standard dichromate chemical oxygen demand (COD) conditions to obtain QCOD values of model compounds with unknown chemical formula. The measured QCOD values were used as the reference to replace QCOD values of model compounds for calculation of the mineralization efficiencies (in %) by assuming the obtained QCOD values are the measure of the theoretical charge required for the complete mineralization of organic pollutants. Total organic carbon (TOC) was also employed as a reference to confirm the mineralization capacity of dichromate chemical oxidation. The developed method was applied to determine the degradation extent of model compounds, such as bovine serum albumin (BSA), lecithin and bacterial DNA, by PC and PEC. Incomplete PC mineralization of all large molecule biological compounds was observed, especially for BSA. But the introduction of electrochemical technique into a PC oxidation process could profoundly improve the mineralization efficiencies of model compounds. PEC mineralization efficiencies of bacterial DNA was the highest, while that of lecithin was the lowest. Overall, PEC degradation method was found to be much effective than PC method for all large molecule biological compounds investigated, with PEC/PC mineralization ratios followed an order of BSA > lecithin > DNA. PMID:26994335

  5. Investigation of the chemical stability of different Cr(VI) based compounds during regular X-ray photoelectron spectroscopy measurements

    International Nuclear Information System (INIS)

    Highlights: • XPS study of influence of regular data acquisition on different Cr(VI) compounds. • All of the investigated samples suffer sample damage, i.e. chemical decomposition. • Degradation is predominantly caused by the low energy ions from dual flood gun. • Photoreduction plays a minor role when using modern XPS systems with monochromator. • Dichromates suffer more severe damage than their corresponding chromates. - Abstract: Chromium compounds are of high importance for industrial applications, but due to their hazardous nature Cr(VI) species are subjected to strict regulations. XPS performed on these materials provides promising potential to identify the involved chemical states. However, hexavalent chromium is known to suffer degradation by decomposition, so the influence of standard XPS measurements, using a modern system with monochromatic X-rays and a dual flood gun, on the chemical stability of several Cr(VI) compounds was investigated in depth. Degradation of varying intensity is shown to be mainly induced by the dual flood gun instead of the expected photoreduction by X-rays

  6. Chemical constituents of peppers (Piper spp.) and application to food preservation: naturally occurring antioxidative compounds.

    OpenAIRE

    Nakatani, N; Inatani, R; Ohta, H; Nishioka, A.

    1986-01-01

    In a structure analysis of the compounds of the genus Piper (Family Piperaceae), we identified five phenolic amides from Piper nigrum, seven compounds from P. retrofractum, and two compounds from P. baccatum. All the phenolic amides possess significant antioxidant activities that are more effective than the naturally occurring antioxidant, alpha-tocopherol. One amide, feruperine, has antioxidant activity as high as the synthetic antioxidants, butylated hydroxyanisole (BHA) and butylated hydro...

  7. Meteorological and Chemical Behavior of Gaseous Sulfur Compounds in and around an Urban Valley

    Directory of Open Access Journals (Sweden)

    Sang-Keun Song

    2010-01-01

    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.

  8. Relationship between the elemental composition of grapeyards and bioactive compounds in the Cabernet Sauvignon grapes Vitis vinífera harvested in Mexico.

    Science.gov (United States)

    Acuña-Avila, Pedro Estanislao; Vásquez-Murrieta, María Soledad; Franco Hernández, Marina Olivia; López-Cortéz, Ma del Socorro

    2016-07-15

    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. PMID:26948592

  9. Effect of yeast assimilable nitrogen on the synthesis of phenolic aroma compounds by Hanseniaspora vineae strains.

    Science.gov (United States)

    Martin, Valentina; Boido, Eduardo; Giorello, Facundo; Mas, Albert; Dellacassa, Eduardo; Carrau, Francisco

    2016-07-01

    In several grape varieties, the dominating aryl alkyl alcohols found are the volatile group of phenylpropanoid-related compounds, such as glycosylated benzyl and 2-phenylethyl alcohol, which contribute to wine with floral and fruity aromas after being hydrolysed during fermentation. Saccharomyces cerevisiae is largely recognized as the main agent in grape must fermentation, but yeast strains belonging to other genera, including Hanseniaspora, are known to predominate during the first stages of alcoholic fermentation. Although non-Saccharomyces yeast strains have a well-recognized genetic diversity, understanding of their impact on wine flavour richness is still emerging. In this study, 11 Hansenisapora vineae strains were used to ferment a chemically defined simil-grape fermentation medium, resembling the nutrient composition of grape juice but devoid of grape-derived secondary metabolites. GC-MS analysis was performed to determine volatile compounds in the produced wines. Our results showed that benzyl alcohol, benzyl acetate and 2-phenylethyl acetate are significantly synthesized by H. vineae strains. Levels of these compounds found in fermentations with 11 H. vineae different strains were one or two orders of magnitude higher than those measured in fermentations with a known S. cerevisiae wine strain. The implications for winemaking in response to the negative correlation of benzyl alcohol, benzyl acetate and 2-phenylethyl acetate production with yeast assimilable nitrogen concentrations are discussed. Copyright © 2016 John Wiley & Sons, Ltd. PMID:26945700

  10. 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

  11. A detailed chemical kinetic model for pyrolysis of the lignin model compound chroman

    Directory of Open Access Journals (Sweden)

    James Bland

    2013-12-01

    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.

  12. NATURAL POLYACETYLENE COMPOUNDS

    Directory of Open Access Journals (Sweden)

    A. M. Nasukhova

    2014-01-01

    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.

  13. Antibacterial activity and chemical compounds of leaves and branches of Protium hebetatum

    Directory of Open Access Journals (Sweden)

    G.G. CONRADO

    2015-01-01

    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.

  14. Catalytic conversion of biomass pyrolysis-derived compounds with chemical liquid deposition (CLD) modified ZSM-5.

    Science.gov (United States)

    Zhang, Huiyan; Luo, Mengmeng; Xiao, Rui; Shao, Shanshan; Jin, Baosheng; Xiao, Guomin; Zhao, Ming; Liang, Junyu

    2014-03-01

    Chemical liquid deposition (CLD) with KH550, TEOS and methyl silicone oil as the modifiers was used to modify ZSM-5 and deposit its external acid sites. The characteristics of modified catalysts were tested by catalytic conversion of biomass pyrolysis-derived compounds. The effects of different modifying conditions (deposited amount, temperature, and time) on the product yields and selectivities were investigated. The results show KH550 modified ZSM-5 (deposited amount of 4%, temperature of 20°C and time of 6h) produced the maximum yields of aromatics (24.5%) and olefins (16.5%), which are much higher than that obtained with original ZSM-5 catalyst (18.8% aromatics and 9.8% olefins). The coke yield decreased from 44.1% with original ZSM-5 to 26.7% with KH550 modified ZSM-5. The selectivities of low-molecule-weight hydrocarbons (ethylene and benzene) decreased, while that of higher molecule-weight hydrocarbons (propylene, butylene, toluene, and naphthalene) increased comparing with original ZSM-5. PMID:24413482

  15. Biofumigant compounds released by field pennycress (Thlaspi arvense) seedmeal.

    Science.gov (United States)

    Vaughn, Steven F; Isbell, Terry A; Weisleder, David; Berhow, Mark A

    2005-01-01

    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. PMID:15839488

  16. Detecting and Eliminating Interfering Organic Compounds in Waters Analyzed for Isotopic Composition by Crds

    Science.gov (United States)

    Richman, B. A.; Hsiao, G. S.; Rella, C.

    2010-12-01

    Optical spectroscopy based CRDS technology for isotopic analysis of δD and δ18O directly from liquid water has greatly increased the number and type of liquid samples analyzed. This increase has also revealed a previously unrecognized sample contamination problem. Recently West[1] and Brand[2] identified samples containing ethanol, methanol, plant extracts and other organic compounds analyzed by CRDS and other spectroscopy based techniques as yielding erroneous results for δD and δ18O (especially δD) due to spectroscopic interference. Not all organic compounds generate interference. Thus, identifying which samples are contaminated by which organic compounds is of key importance for data credibility and correction. To address this problem a new approach in the form of a software suite, ChemCorrect™, has been developed. A chemometrics component uses a spectral library of water isotopologues and interfering organic compounds to best fit the measured spectra. The best fit values provide a quantitative assay of the actual concentrations of the various species and are then evaluated to generate a visual flag indicating samples affected by organic contamination. Laboratory testing of samples spiked with known quantities of interfering organic compounds such as methanol, ethanol, and terpenes was performed. The software correctly flagged and identified type of contamination for all the spiked samples without any false positives. Furthermore the reported values were a linear function of actual concentration with an R^2>0.99 even for samples which contained multiple organic compounds. Further testing was carried out against a range of industrial chemical compounds which can contaminate ground water as well as a variety of plant derived waters and juices which were also analyzed by IRMS. The excellent results obtained give good insight into which organic compounds cause interference and which classes of plants are likely to contain interfering compounds. Finally

  17. Purgeable Organic Compounds in Water At or Near the Idaho National Engineering Laboratory, Idaho, 1992-95

    Energy Technology Data Exchange (ETDEWEB)

    Greene, M.R.; Tucker, B.J.

    1998-06-01

    Water samples from 54 wells and 6 surface-water sites at or near the Idaho National Engineering Laboratory were analyzed for 63 purgeable organic compounds during 1992-95. The samples were collected and analyzed as a continuation of water-quality studies initiated in 1987 and conducted by the U.S. Geological Survey in cooperation with the U.S. Department of Energy. Water from 53 of the wells comes from the Snake River Plain aquifer. The remaining well was completed in a perched water zone above the Snake River Plain aquifer. Water samples from 23 wells completed in the Snake River Plain aquifer contained detectable concentrations of at least 1 of 14 selected purgeable organic compounds. The most commonly detected compounds were carbon tetrachloride, chloroform, 1,1,1-trichloroethane, and trichloroethylene. The concentrations of most compounds were less than the laboratory reporting levels. The water sample from the perched zone contained detectable concentrations of 18 purgeable organic compounds. This report summarizes concentrations of purgeable organic compounds concentrations of purgeable organic compounds detected in water samples collected during 1992-95. A total of 270 water samples were collected from 54 wells and 6 surface-water sites.

  18. Preliminary study on the self-patterning and self-registration of metal electrodes by exploiting the chemical and optical traits of an organic silver compound in conjunction with polyaniline

    International Nuclear Information System (INIS)

    The advent of printed electronics has shown the incessant requirement for the reduction of printed features less than tens of micrometers, where conventional printing technologies have not easily reached. To augment the resolution and registration capabilities of conventional printing technologies, surface energy patterning techniques have been explored. However, they require additional pre-patterning processes to differentiate regions with low or high surface energy and do not completely prevent electrical defects, which frequently occur when conducting ink coalesces across two adjacent electrodes. In addition, they do not provide an appropriate solution to precisely place the channel electrode between them. In this study, novel fabrication techniques for the self-patterning of two adjacent electrodes without the aid of surface energy patterning and the self-registration of the channel electrode between them have been demonstrated by exploiting the chemical and optical traits of an organic silver compound in conjunction with polyaniline. It is found that the combination of self-patterning and self-registration techniques could form two adjacent electrodes as narrow as 13.3 ± 1.5 µm and precisely place the channel electrode between them. The sheet resistance of resulting electrodes is found to be as low as 2.57 ± 0.06 Ω/□.

  19. [Pollution status of phenolic compounds in the soil and sediment from a chemical industrial park along the Yangtze River].

    Science.gov (United States)

    Chen, Jiexia; Wei, Enze; Xian, Qiming

    2014-08-01

    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. PMID:25434120

  20. QTL mapping of the production of wine aroma compounds by yeast

    OpenAIRE

    Steyer Damien; Ambroset Chloe; Brion Christian; Claudel Patricia; Delobel Pierre; Sanchez Isabelle; Erny Claude; Blondin Bruno; Karst Francis; Legras Jean-Luc

    2012-01-01

    Abstract Background Wine aroma results from the combination of numerous volatile compounds, some produced by yeast and others produced in the grapes and further metabolized by yeast. However, little is known about the consequences of the genetic variation of yeast on the production of these volatile metabolites, or on the metabolic pathways involved in the metabolism of grape compounds. As a tool to decipher how wine aroma develops, we analyzed, under two experimental conditions, the producti...

  1. Evaluation of the Neuroactivity of ToxCast Compounds Using Multi-well Microelectrode Array Recordings in Primary Cortical Neurons

    Science.gov (United States)

    Evaluation of the Neuroactivity of ToxCast Compounds Using Multi-well Microelectrode Array Recordings in Primary Cortical Neurons P Valdivia1, M Martin2, WR LeFew3, D Hall3, J Ross1, K Houck2 and TJ Shafer3 1Axion Biosystems, Atlanta GA and 2NCCT, 3ISTD, NHEERL, ORD, US EPA, RT...

  2. Organic compounds in meteorites

    Science.gov (United States)

    Lawless, J. G.

    1980-01-01

    Recent studies of carbonaceous chondrites provide evidence that certain organic compounds are indigenous and the result of an abiotic, chemical synthesis. The results of several investigators have established the presence of amino acids and precursors, mono- and dicarboxylic acids, N-heterocycles, and hydrocarbons as well as other compounds. For example, studies of the Murchison and Murray meteorites have revealed the presence of at least 40 amino acids with nearly equal abundances of D and L isomers. The population consists of both protein and nonprotein amino acids including a wide variety of linear, cyclic, and polyfunctional types. Results show a trend of decreasing concentration with increasing carbon number, with the most abundant being glycine (41 n Moles/g). These and other results to be reviewed provide persuasive support for the theory of chemical evolution and provide the only natural evidence for the protobiological subset of molecules from which life on earth may have arisen.

  3. Introduction of tritium into organic compounds by isotope exchange reactions

    Energy Technology Data Exchange (ETDEWEB)

    Myasoedov, N.F. (AN SSSR, Moscow (Russian Federation). Inst. Molekulyarnoj Genetiki)

    1993-05-01

    Various isotope exchange reactions for the introduction of tritium into a range of organic compounds have been investigated. The influence of the catalyst, solvent and reaction conditions on the yield and specific activities of a number of steroids, phytohormones and sugars are reported. Heterogeneous hydrogen isotope exchange with gaseous tritium has also been used to label a number of nonpolar compounds. Similarly the potential of solid state hydrogen isotope exchange has been explored. The reaction mechanism is discussed as well as the influence of the reaction conditions on the specific activity and the label distribution. (author).

  4. Introduction of tritium into organic compounds by isotope exchange reactions

    International Nuclear Information System (INIS)

    Various isotope exchange reactions for the introduction of tritium into a range of organic compounds have been investigated. The influence of the catalyst, solvent and reaction conditions on the yield and specific activities of a number of steroids, phytohormones and sugars are reported. Heterogeneous hydrogen isotope exchange with gaseous tritium has also been used to label a number of nonpolar compounds. Similarly the potential of solid state hydrogen isotope exchange has been explored. The reaction mechanism is discussed as well as the influence of the reaction conditions on the specific activity and the label distribution. (author)

  5. 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

    2002-01-01

    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.

  6. Photosynthetic pigments and model compounds studied by pulse radiolysis

    International Nuclear Information System (INIS)

    The photosynthetic pigments chlorophyll a and alltrans-β-carotene as well as the quinone model compound duroquinone have been studied in solution by pulse radiolysis combined with time-resolved absorption and resonance Raman spectroscopy. In benzene solution the excited triplet states of the subtrates were produced either directly in the case of duroquinone or by triplet energy transfer from triplet naphthalene in the case of chlorophyll a and β-carotene. All relevant rate constants involved in the reactions of the excited states in benzene were determined, including i) the rate constants for energy transfer from triplet naphthalene to chlorophyll a with k = (3.6+-0.6).109 M-1s-1 and β-carotene with k = (10.7+-1.2).109 M-1s-1 ii) the rate constants of triplet annihilation of chlorophyll a: (1.4+-0.3).109 M-1s-1, β-carotene: (3.6+-0.4).109 M-1s-1, duroquinone: (3.0+-0.6).109 M-1s-1. For β-carotene it is suggested that triplet-triplet annihilation produces the optically forbidden excited 1Asub(g) state. The first-order components of the triplet decays were strongly dependent upon irradiation dose in the case of naphthalene and duroquinone but apparently only slightly dependent on or independent or irradiation dose in the case of chlorophyll a and β-carotene. Apparent bimolecular rate constants for triplet quenching by radiolytically produced free radicals are determined. The triplet state of duroquinone is quenched by ground state duroquinone with a rate constant of (1.2+-0.3).106 M-1s-1. The excited triplet state of all-trans-β-carotene has been investigated by time-resolved resonance Raman spectroscopy. Six transient Raman bands at 965 cm-1, 1009 cm-1, 1125 cm-1, 1188 cm-1, 1236 cm-1 and 1496 cm-1 were observed. The spectra suggest that the C = C band order is decreased and that the molecule may be substantially twisted, presumably at the 15,151 band, in the triplet state. The radical anion of chlorophyll a with lambdasub(max) = 455 nm has been produced in

  7. Recognition of chemical compounds in contaminated water using time-dependent multiple dose cellular responses

    Energy Technology Data Exchange (ETDEWEB)

    Pan, T.H., E-mail: thpan@ujs.edu.cn [School of Electrical and Information Engineering, Jiangsu University, Zhenjiang, Jiangsu 212013 (China); Department of Chemical and Material Engineering, University of Alberta, Edmonton, Alberta T6G 2G6 (Canada); Huang, B., E-mail: biao.huang@ualberta.ca [Department of Chemical and Material Engineering, University of Alberta, Edmonton, Alberta T6G 2G6 (Canada); Xing, J.Z., E-mail: jzxing@ualberta.ca [Department of Laboratory Medicine and Pathology, University of Alberta, Edmonton, Alberta T6G 2S2 (Canada); Zhang, W.P., E-mail: weiping.zhang@gov.ab.ca [Alberta Health and Wellness, Edmonton, Alberta T5J 1S6 (Canada); Gabos, S., E-mail: stephan.gabos@gov.ab.ca [Alberta Health and Wellness, Edmonton, Alberta T5J 1S6 (Canada); Chen, J., E-mail: jchen@ece.ualberta.ca [Department of Electrical and Computer Engineering, University of Alberta, Edmonton, Alberta T6G 2S2 (Canada)

    2012-04-29

    Highlights: Black-Right-Pointing-Pointer Dose- and time-dependent cellular responses are used to evaluate the cytotoxicity. Black-Right-Pointing-Pointer The CI can reflect the cell number, cell viability, morphological change, etc. Black-Right-Pointing-Pointer The CSVID can capture the dynamic information after cells exposed to toxins. Black-Right-Pointing-Pointer The multi-class classification can distinguish the compounds using multi-doses. Black-Right-Pointing-Pointer The majority vote strategy (fingerprint) can improve the classification accuracy. - Abstract: An early determination of toxicant compounds of water contaminations can gain critical time to protect citizens' health and save substantial amounts of medical costs. To determine toxins in real time, a multi-dose classification algorithm using cellular state variable identification (CSVID) is developed in this paper. First, the dynamic cytotoxicity response profiles of living cells are measured using a real-time cell electronic sensing (RT-CES) system. Changes in cell number expressed as cell index (CI) are recorded on-line as time series. Then CSVID, which reflects the cell killing, cell lysis and certain cellular pathological changes, is extracted from those dynamic cellular responses. Finally, a support vector machine (SVM) algorithm based on CSVID is employed to classify chemical compounds and determine their analogous cellular response pathway. In order to increase the classification accuracy, a majority vote of the class labels is also proposed. Several validation studies demonstrate that CSVID-based classification algorithm has great potential in distinguishing the cytotoxicity response of the cells in the presence of toxins.

  8. 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

    2005-09-01

    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-.

  9. Structural studies of type N superconductive compounds: R2-xCexCuO4±δ (R = Gd, Eu, Sm, Nd, Pr); influences of chemical treatments on physical properties

    International Nuclear Information System (INIS)

    Different chemical treatments of R2-xCexCuO4±δ compounds monocrystals (gadolinium, europium, samarium, neodymium and praseodymium cuprates) modify their physical properties especially their superconductive properties. The presented chemical treatments are: the substitution of the trivalent rare earth element R by an other trivalent lanthanide, its substitution by tetravalent cerium, and heat treatment under low oxygen pressure. After these chemical treatments, structural modifications are observed by neutrons and X-rays diffraction, and allow to precise their actions: size effect of the rare earth element on the deformation of the CuO2 planes, links between deformation and superconductivity and magnetic properties. (A.B.)

  10. An application for the presentation of the periodic system of chemical elements

    OpenAIRE

    Okrogar, Simon

    2011-01-01

    In our thesis we are going to show the development of a software. This software is intended to all who are interested in chemistry. The software is based on the periodic table of elements and offers an easily accessible description of individual chemical elements or compounds to the user. We have implemented a search for chemical compounds based on their chemical structure and enabled support for multiple users who share a personal computer. Normal users can either add, edit or remove chemica...

  11. Determination of total phenolic compounds in compost by infrared spectroscopy.

    Science.gov (United States)

    Cascant, M M; Sisouane, M; Tahiri, S; Krati, M El; Cervera, M L; Garrigues, S; de la Guardia, M

    2016-06-01

    Middle and near infrared (MIR and NIR) were applied to determine the total phenolic compounds (TPC) content in compost samples based on models built by using partial least squares (PLS) regression. The multiplicative scatter correction, standard normal variate and first derivative were employed as spectra pretreatment, and the number of latent variable were optimized by leave-one-out cross-validation. The performance of PLS-ATR-MIR and PLS-DR-NIR models was evaluated according to root mean square error of cross validation and prediction (RMSECV and RMSEP), the coefficient of determination for prediction (Rpred(2)) and residual predictive deviation (RPD) being obtained for this latter values of 5.83 and 8.26 for MIR and NIR, respectively. PMID:27130128

  12. Compounds produced by motor burnouts of refrigeration systems

    Energy Technology Data Exchange (ETDEWEB)

    Koester, C.; Hawley-Fedder, R.; Foiles, L.

    1995-05-24

    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.

  13. Varicella zoster virus reactivation during or immediately following treatment of tegumentary leishmaniasis with antimony compounds

    Directory of Open Access Journals (Sweden)

    Andrea Barbieri Barros

    2014-07-01

    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.

  14. Selected phenolic compounds in cultivated plants: ecologic functions, health implications, and modulation by pesticides.

    OpenAIRE

    Daniel, O; Meier, M S; Schlatter, J.; Frischknecht, P

    1999-01-01

    Phenolic compounds are widely distributed in the plant kingdom. Plant tissues may contain up to several grams per kilogram. External stimuli such as microbial infections, ultraviolet radiation, and chemical stressors induce their synthesis. The phenolic compounds resveratrol, flavonoids, and furanocoumarins have many ecologic functions and affect human health. Ecologic functions include defense against microbial pathogens and herbivorous animals. Phenolic compounds may have both beneficial an...

  15. Volatile Metals Coordination Compounds as Precursors for Functional Materials Synthesis by CVD-Method

    OpenAIRE

    Mazurenko, E.; Gerasimchuk, A.

    1995-01-01

    The applications of such coordination compounds (chelates) as metal β-diketonates in different CVD techniques were examined. It was shown that high chemical and physical characteristics of these compounds allow their favourable use comparatively with other volatile compounds. The general rules in volatility and thermal stability of β-diketonates and their fluorine derivatives were discussed. The ways of preparation of various functional materials with specific properties were determined.

  16. Thioureides of 2-(phenoxymethyl)benzoic acid 4-R substituted: a novel class of anti-parasitic compounds.

    Science.gov (United States)

    Müller, Joachim; Limban, Carmen; Stadelmann, Britta; Missir, Alexandru Vasile; Chirita, Ileana Cornelia; Chifiriuc, Mariana Carmen; Nitulescu, George Mihai; Hemphill, Andrew

    2009-06-01

    Fifty members of a novel class of antimicrobial compounds, 2-(4-R-phenoxymethyl)benzoic acid thioureides, were synthesized and characterized with respect to their activities against three parasites of human relevance, namely the protozoa Giardia lamblia and Toxoplasma gondii, and the larval (metacestode) stage of the tapeworm Echinococcus multilocularis. To determine the selective toxicity of these compounds, the human colon cancer cell line Caco2 and primary cultures of human foreskin fibroblasts (HFF) were also investigated. The new thioureides were obtained in a three-step-reaction process and subsequently characterized by their physical constants (melting point, solubility). The chemical structures were elucidated by (1)H NMR, (13)C NMR, IR spectral methods and elemental analysis. The analyses confirmed the final and intermediate compound structures and the synthesis. The compounds were then tested on the parasites in vitro. All thioureides, except two compounds with a nitro group, were totally ineffective against Giardia lamblia. 23 compounds inhibited the proliferation of T. gondii, three of them with an IC(50) of approximately 1 microM. The structural integrity of E. multilocularis metacestodes was affected by 22 compounds. In contrast, HFF were not susceptible to any of these thioureides, while Caco2 cells were affected by 17 compounds, two of them inhibiting proliferation with an IC(50) in the micromolar range. Thioureides may thus present a promising class of anti-infective agents. PMID:19162220

  17. HEALTH EFFECTS ASSESSMENT FOR TIN AND COMPOUNDS

    Science.gov (United States)

    The report summarizes and evaluates information relevant to a preliminary interim assessment of adverse health effects associated with specific chemicals or compounds. The Office of Emergency and Remedial Response (Superfund) uses these documents in preparing cost-benefit analyse...

  18. Antitumor compounds from marine actinomycetes.

    OpenAIRE

    Salas, José A.; Carmen Méndez; Carlos Olano

    2009-01-01

    Chemotherapy is one of the main treatments used to combat cancer. A great number of antitumor compounds are natural products or their derivatives, mainly produced by microorganisms. In particular, actinomycetes are the producers of a large number of natural products with different biological activities, including antitumor properties. These antitumor compounds belong to several structural classes such as anthracyclines, enediynes, indolocarbazoles, isoprenoides, macrolides, non-ribosomal pept...

  19. Insertion compounds of uranium oxides

    International Nuclear Information System (INIS)

    Insertion compounds are formed by the intercalation of an electropositive species, such as hydrogen or an alkali metal, with minimal structural rearrangement of the host oxide. In this report a review of the measured structural, thermodynamic and transport properties of the insertion compounds of α-U3O8, α-UO3, γ-UO3, δ-UO3 and related systems is given. (author)

  20. Effects of shell structure in reactions leading to the same compound nucleus or different isotopes

    CERN Document Server

    Nasirov, A K; Fazio, G; Giardina, G; Lamberto, A; Ruggeri, R; Taccone, A; Hanappe, F; Palamara, R; Stuttg'e, L

    2001-01-01

    The role of the entrance channel in fusion-fission reactions was studied by the theoretical analysis of the experimental evaporation residue excitation functions for reactions leading to the same compound nucleus. The evaporation residues cross sections for $xn$-channels were calculated in the frame of the combined dinuclear system concept and advanced statistical model. The revealed differences between experimental data on the evaporation residues in the ^{40}Ar+^{176}Hf, ^{86}Kr + ^{130}Xe and ^{124}Sn + ^{92}Zr reactions leading to the ^{216}Th^* compound nucleus are explained by the different spin distributions of compound nuclei which are formed. It is shown that the intrinsic fusion barrier B^*_{fus} and size of potential well are different for every entrance channel.

  1. Anomalous chemical shifts in X-ray photoelectron spectra of sulfur-containing compounds of silver (I) and (II)

    International Nuclear Information System (INIS)

    Highlights: • Ag 3d5/2 binding energy for Ag(II)SO4 is as large as 370.1 eV. • This is the largest value ever measured for a silver (II) compound. • Large shift is connected with the extreme oxidizing nature of Ag(II) species. • Ag(I)2S2O7 exhibits both positive and negative shifts with respect to metallic Ag. • Two distinct Ag(I) sites are responsible for large BE difference of 3.6 eV. - Abstract: Anomalous chemical shifts, i.e. cases when binding energy decreases with the increase of the oxidation state, have been well-documented for selected compounds of silver, and well understood based on analysis of initial- and final-state effects in the XPS spectra. Here we report two examples of even more exotic behaviour of chemical shifts for two silver compounds. The first one is Ag2S2O7 which exhibits both positive and negative substantial shifts with respect to metallic Ag for two distinct Ag(I) sites in its crystal structure, which differ by as much as 3.6 eV. Another is AgSO4, a rare example of oxo silver (II) salt, which exhibits “normal” chemical shift but the Ag 3d5/2 binding energy takes the largest value measured for a silver (II) compound (370.1 eV). This property is connected predominantly with the extremely strongly oxidizing nature of Ag(II) species

  2. Anomalous chemical shifts in X-ray photoelectron spectra of sulfur-containing compounds of silver (I) and (II)

    Energy Technology Data Exchange (ETDEWEB)

    Grzelak, A. [Faculty of Chemistry, University of Warsaw, Pasteur 1, 02093 Warsaw (Poland); Jaroń, T. [Centre of New Technologies, University of Warsaw, Żwirki i Wigury 93, 02089 Warsaw (Poland); Mazej, Z. [Department of Inorganic Chemistry and Technology, Jožef Stefan Institute, Jamova 39, SI-1000 Ljubljana (Slovenia); Michałowski, T. [Faculty of Chemistry, University of Warsaw, Pasteur 1, 02093 Warsaw (Poland); Centre of New Technologies, University of Warsaw, Żwirki i Wigury 93, 02089 Warsaw (Poland); Szarek, P. [Centre of New Technologies, University of Warsaw, Żwirki i Wigury 93, 02089 Warsaw (Poland); Grochala, W., E-mail: w.grochala@cent.uw.edu.pl [Faculty of Chemistry, University of Warsaw, Pasteur 1, 02093 Warsaw (Poland); Centre of New Technologies, University of Warsaw, Żwirki i Wigury 93, 02089 Warsaw (Poland)

    2015-07-15

    Highlights: • Ag 3d{sub 5/2} binding energy for Ag(II)SO{sub 4} is as large as 370.1 eV. • This is the largest value ever measured for a silver (II) compound. • Large shift is connected with the extreme oxidizing nature of Ag(II) species. • Ag(I){sub 2}S{sub 2}O{sub 7} exhibits both positive and negative shifts with respect to metallic Ag. • Two distinct Ag(I) sites are responsible for large BE difference of 3.6 eV. - Abstract: Anomalous chemical shifts, i.e. cases when binding energy decreases with the increase of the oxidation state, have been well-documented for selected compounds of silver, and well understood based on analysis of initial- and final-state effects in the XPS spectra. Here we report two examples of even more exotic behaviour of chemical shifts for two silver compounds. The first one is Ag{sub 2}S{sub 2}O{sub 7} which exhibits both positive and negative substantial shifts with respect to metallic Ag for two distinct Ag(I) sites in its crystal structure, which differ by as much as 3.6 eV. Another is AgSO{sub 4}, a rare example of oxo silver (II) salt, which exhibits “normal” chemical shift but the Ag 3d{sub 5/2} binding energy takes the largest value measured for a silver (II) compound (370.1 eV). This property is connected predominantly with the extremely strongly oxidizing nature of Ag(II) species.

  3. 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

    2005-01-01

    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.

  4. Screening of Soil for Alcohol-Extracted Organic Compounds by Turbidity Analysis

    OpenAIRE

    Sakai, Hiroyuki; Okada, Akira; Fujita, Takeshi; Wada, Shin-ichiro

    2011-01-01

    To quickly detect organic compounds in soil, a low-cost screening method has been developed to use a simple procedure without requiring specific reagents or equipment.This method semi-quantitatively detects organic compounds and indicates at concentration levels of 2,000 to 15,000 mg kg-1. The indication will be helpful to know where grounds are polluted with organic compounds at a site, especially when tracking organic compounds in soil during remediation work.

  5. Wear-Resistance Performance of ZA-27 Alloys Reinforced by Rare Earth Compounds

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    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.

  6. 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.

    2009-01-01

    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

  7. Essential Elements and Their Relations to Phenolic Compounds in Infusions of Medicinal Plants Acquired from Different European Regions.

    Science.gov (United States)

    Konieczynski, P; Arceusz, A; Wesolowski, M

    2016-04-01

    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. PMID:26306588

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

    DEFF Research Database (Denmark)

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

    2011-01-01

    degradation of anthocyanins and polyphenolic compounds in the juice. Industrial relevanceHigh temperature evaporation is the most widely used industrial technique for aroma recovery and concentration of juices, but membrane distillation (MD) may provide for gentler aroma stripping and lower energy consumption...

  9. CYTOGENETIC EFFECTS INDUCED BY PHENOLIC COMPOUNDS IN LYCOPERSICON ESCULENTUM MILL

    OpenAIRE

    Anca Balas; Gabriela Capraru; Mihaela Danila; Valentin Popa

    2007-01-01

    The aim of this paper is to evaluate the effects of the phenolic compounds extracted from spruce bark on cells from the radicular apex of Lycopersicon esculentum Mill. We found that different concentrations of polyphenols and the time of treatment modified the frequency of cells division and the number of mitotic ana-telophases with aberrations.

  10. 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

    2011-12-01

    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).

  11. 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

    2014-09-01

    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.

  12. Investigation of physical-chemical characteristics of radiation-exposed lithium compounds like oxide, aluminate and silicates

    International Nuclear Information System (INIS)

    Investigation of physico-chemical characteristics of radiation-exposed lithium compounds like oxide, aluminate and silicates. At present inorganic lithium compounds, in particular thermal enduring Li2O, LiAlO2, LiSiO3, Li4SO4 are analysed as to their suitability as raw materials for the preparation of tritium in a fusion reactor. In this connection the analysis of the radiation efficiency on the above-mentioned lithium compounds and the views on the possibility of breeding tritium in the blanket of the fusion reactor are of interest. (orig./RW)

  13. Degranulation of mast cells and inhibition of the response to secretory agents by phototoxic compounds and ultraviolet radiation

    International Nuclear Information System (INIS)

    The symptoms of cutaneous phototoxicity from coal tar compounds and the nonsteroidal anti-inflammatory drug benoxaprofen are characterized by wheal and flare formation which is mediated by histamine released from dermal mast cells. Rat serosal mast cells were used as an in vitro model system to study the direct effect of phototoxic compounds on mast cell degranulation. The coal tar compounds studied included acridine and pyrene. Combined exposure of cells to acridine and UVA (320 to 400 nm) radiation caused mast cells to degranulate, as assayed by the release of [3H]serotonin. Maximum [3H]serotonin release (70 to 80%) was obtained with 50 microM acridine and 300 kJ/m2 UVA. Pyrene (25 microM), when photoexcited with UVB (280 to 360 nm) radiation, caused about 80% release of [3H]serotonin. No degranulation occurred with 20 microM benoxaprofen and UVB doses up to 7.2 kJ/m2. Trypan blue staining correlated well with degranulation caused by acridine plus UVA; however, with pyrene plus UVB there was greater [3H]serotonin release than dye uptake. Excitation of photosensitizers with doses of UV radiation that did not cause trypan blue staining suppressed degranulation of mast cells in response to chemical stimulation. Acridine, pyrene, and benoxaprofen in the presence of UV radiation inhibited the mast cells from responding to compound 48/80 or the calcium ionophore, chlortetracycline. Two other phototoxic compounds, chlorpromazine and deoxytetracycline, also abolished degranulation by compound 48/80. These findings indicate that phototoxic compounds: (1) cause degranulation in the presence of high doses of UV radiation; and (2) suppress degranulation of mast cells in response to secretory stimuli at doses of UV radiation that do not cause release of mediator

  14. Production of Volatile and Sulfur Compounds by 10 Saccharomyces cerevisiae Strains Inoculated in Trebbiano Must.

    Science.gov (United States)

    Patrignani, Francesca; Chinnici, Fabio; Serrazanetti, Diana I; Vernocchi, Pamela; Ndagijimana, Maurice; Riponi, Claudio; Lanciotti, Rosalba

    2016-01-01

    In wines, the presence of sulfur 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 S. cerevisiae. In addition, the production of sulfur compounds was further evaluated by using a gas-chromatograph coupled with a Flame Photometric Detector. Specifically, the 10 strains were inoculated in Trebbiano musts and the fermentations were monitored for 19 days. In the produced wines, volatile and sulfur compounds as well as amino acid concentrations were investigated. Also the physico-chemical characteristics of the wines and their electronic nose profiles were evaluated. PMID:26973621

  15. Production of volatile and sulfur compounds by ten Saccharomyces cerevisiae strains inoculated in Trebbiano must

    Directory of Open Access Journals (Sweden)

    Francesca ePatrignani

    2016-03-01

    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.

  16. Detection of Antimicrobial Compounds Isolated from Several Tropical Lentinus by Bioautographic Method

    Directory of Open Access Journals (Sweden)

    LISDAR I. SUDIRMAN

    2005-06-01

    Full Text Available The antimicrobial compounds extracted either from culture filtrates or mycelia of several tropical Lentinus species could be detected their existences and locations by bioautographic method. For this purpose, the crude extracts were deposited as spots on silica gel plates and developed in a n-butanol-acetic acid-water mixture (3:1:1. The dry silica gel plates were then seeded with Bacillus subtilis and incubated at 35 oC for one night. On these plates, the extracts were separated into several bioautographic spots or growth inhibition zones. In parallel, the spots were detected by viewing with chemical revelations or under ultraviolet radiations at 254 nm or 366 nm. On silica gel thin-layer chromatograms, the crude extracts of Lentinus were separated into several bioautographic spots; for the filtrate extracts of L. squarrosulus 55A into three spots (Rfs 0.75, 0.50, 0.17, the mycelial extracts of L. sajor-caju LSC8 into two spots (Rfs 0.77, 0.54, the mycelial extract of L. torulosus LU3 into two spots (Rfs 0.77, 0.48, the filtrate extracts of L. cladopus LC6 into one spot (Rf 0.76 but the mycelial extracts of this mushroom separated into two spots (Rfs 0.79, 0.54, the filtrate and mycelial extracts of L. cladopus LC4 into three spots respectively (Rfs 0.75, 0.61, 0.45 for the filtrate extract and Rfs 0.83, 0.73, 0.60 for mycelial extract. By this method, the active compounds were detected directly and it is a usual method for further work on the purification of the target compounds.

  17. MANAGEMENT OF ARTAVAKSHAYA (HYPOMENORRHOEA WITH OBESITY BY A HERBAL COMPOUND

    Directory of Open Access Journals (Sweden)

    Vivek Mahalwar

    2012-12-01

    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.

  18. Organic electronic devices using phthalimide compounds

    Energy Technology Data Exchange (ETDEWEB)

    Hassan, Azad M.; Thompson, Mark E.

    2010-09-07

    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.

  19. Organic electronic devices using phthalimide compounds

    Energy Technology Data Exchange (ETDEWEB)

    Hassan, Azad M.; Thompson, Mark E.

    2012-10-23

    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.

  20. Organic electronic devices using phthalimide compounds

    Energy Technology Data Exchange (ETDEWEB)

    Hassan, Azad M.; Thompson, Mark E.

    2013-03-19

    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.