Identification of chemical compounds in a liquid-liquid extraction system

International Nuclear Information System (INIS)

Ramirez C, F de M de la.

1980-01-01

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 FeCl 3 (0.12M) - HCl (8.43M) - Diisopropilic ether - system was used, for the quantitative determination of the chemical compounds, FeCl 3 solutions labelled with 59 Fe or witH 38 Cl 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[FeCl 4 ].6H 2 O and the dense organic phase contains 2 H[FeCl 4 ].6H 2 O.3HCl.12H 2 O. 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)

Chemical compound-based direct reprogramming for future clinical applications

Science.gov (United States)

Takeda, Yukimasa; Harada, Yoshinori; Yoshikawa, Toshikazu; Dai, Ping

2018-01-01

Recent studies have revealed that a combination of chemical compounds enables direct reprogramming from one somatic cell type into another without the use of transgenes by regulating cellular signaling pathways and epigenetic modifications. The generation of induced pluripotent stem (iPS) cells generally requires virus vector-mediated expression of multiple transcription factors, which might disrupt genomic integrity and proper cell functions. The direct reprogramming is a promising alternative to rapidly prepare different cell types by bypassing the pluripotent state. Because the strategy also depends on forced expression of exogenous lineage-specific transcription factors, the direct reprogramming in a chemical compound-based manner is an ideal approach to further reduce the risk for tumorigenesis. So far, a number of reported research efforts have revealed that combinations of chemical compounds and cell-type specific medium transdifferentiate somatic cells into desired cell types including neuronal cells, glial cells, neural stem cells, brown adipocytes, cardiomyocytes, somatic progenitor cells, and pluripotent stem cells. These desired cells rapidly converted from patient-derived autologous fibroblasts can be applied for their own transplantation therapy to avoid immune rejection. However, complete chemical compound-induced conversions remain challenging particularly in adult human-derived fibroblasts compared with mouse embryonic fibroblasts (MEFs). This review summarizes up-to-date progress in each specific cell type and discusses prospects for future clinical application toward cell transplantation therapy. PMID:29739872

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

Science.gov (United States)

Alamgir, Md; Erukova, Veronika; Jessulat, Matthew; Azizi, Ali; Golshani, Ashkan

2010-08-06

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). 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. 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.

How to tackle chemical communication? Relative proportions versus semiquantitative determination of compounds in lizard chemical secretions.

Science.gov (United States)

García-Roa, Roberto; Sáiz, Jorge; Gómara, Belén; López, Pilar; Martín, José

2018-02-01

Knowledge about chemical communication in some vertebrates is still relatively limited. Squamates are a glaring example of this, even when recent evidences indicate that scents are involved in social and sexual interactions. In lizards, where our understanding of chemical communication has considerably progressed in the last few years, many questions about chemical interactions remain unanswered. A potential reason for this is the inherent complexity and technical limitations that some methodologies embody when analyzing the compounds used to convey information. We provide here a straightforward procedure to analyze lizard chemical secretions based on gas chromatography coupled to mass spectrometry that uses an internal standard for the semiquantification of compounds. We compare the results of this method with those obtained by the traditional procedure of calculating relative proportions of compounds. For such purpose, we designed two experiments to investigate if these procedures allowed revealing changes in chemical secretions 1) when lizards received previously a vitamin dietary supplementation or 2) when the chemical secretions were exposed to high temperatures. Our results show that the procedure based on relative proportions is useful to describe the overall chemical profile, or changes in it, at population or species levels. On the other hand, the use of the procedure based on semiquantitative determination can be applied when the target of study is the variation in one or more particular compounds of the sample, as it has proved more accurate detecting quantitative variations in the secretions. This method would reveal new aspects produced by, for example, the effects of different physiological and climatic factors that the traditional method does not show.

Synthesis and chemical recycling of high polymers using C1 compounds; C1 kagobutsu ni yoru kobunshi no chemical recycle

Energy Technology Data Exchange (ETDEWEB)

Masuda, T. [National Institute of Materials and Chemical Research, Tsukuba (Japan)

1997-09-01

The paper outlined a study of the synthesis of high polymers using C1 compounds which are continuously usable chemical materials and the related compounds such as the derivatives, and also the chemical recycle. In the case of waste plastics mixed in urban refuse, effective is the chemical recycle where C1 compounds obtained by gasifying the mixed waste are used as high polymer material. For the synthesis and recycle of high polymers using C1 compounds, there are three routes: Route A (recycle via high polymer materials), Route B (recycle via C1 compounds and high polymer materials), and Route C including global-scale carbon recycle (recycle via carbon dioxide from biodegradable plastics using microorganism). Among high polymers, those that can be synthesized from C1 compounds, for example, polymethylene, polyacetal and polyketone can be chemically recycled by Route B. 30 refs., 2 figs., 1 tab.

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.

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 the data demand associated with characterisation of chemical emissions in LCIA and ERA.Based on a USEtox™ characterisation factor set consisting of 3,073 data records, multi-dimensional bilinear models for emission compartment specific fate characterisation of chemical emissions were derived by application...... the independent chemical input parameters from the minimum data set, needed for characterisation in USEtox™, according to general availability, importance and relevance for fate factor prediction.Each approach (63% and 75% of the minimum data set needed for characterisation in USEtox™) yielded 66 meta...

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

Compound presentation in labour: highlighting the importance of ...

African Journals Online (AJOL)

Objective: To describe the occurrence of compound presentation in labour, as an obstetric emergency. Background: Compound presentation is a rare obstetric event, defined as the presentation of the hand or foot alongside the head or breech. It places both mother and baby at severe risk. The presence of skilled attendants ...

LOSS OF ORGANIC CHEMICALS IN SOIL: PURE COMPOUND TREATABILITY STUDIES

Science.gov (United States)

Comprehensive screening data on the treatability of 32 organic chemicals in soil were developed. Of the evaluated chemicals, 22 were phenolic compounds. Aerobic batch laboratory microcosm experiments were conducted using two soils: an acidic clay soil with <1% organic matter and ...

Anti-trypanosomal activities and structural chemical properties of selected compound classes.

Science.gov (United States)

Ponte-Sucre, Alicia; Bruhn, Heike; Schirmeister, Tanja; Cecil, Alexander; Albert, Christian R; Buechold, Christian; Tischer, Maximilian; Schlesinger, Susanne; Goebel, Tim; Fuß, Antje; Mathein, Daniela; Merget, Benjamin; Sotriffer, Christoph A; Stich, August; Krohne, Georg; Engstler, Markus; Bringmann, Gerhard; Holzgrabe, Ulrike

2015-02-01

Potent compounds do not necessarily make the best drugs in the market. Consequently, with the aim to describe tools that may be fundamental for refining the screening of candidates for animal and preclinical studies and further development, molecules of different structural classes synthesized within the frame of a broad screening platform were evaluated for their trypanocidal activities, cytotoxicities against murine macrophages J774.1 and selectivity indices, as well as for their ligand efficiencies and structural chemical properties. To advance into their modes of action, we also describe the morphological and ultrastructural changes exerted by selected members of each compound class on the parasite Trypanosoma brucei. Our data suggest that the potential organelles targeted are either the flagellar pocket (compound 77, N-Arylpyridinium salt; 15, amino acid derivative with piperazine moieties), the endoplasmic reticulum membrane systems (37, bisquaternary bisnaphthalimide; 77, N-Arylpyridinium salt; 68, piperidine derivative), or mitochondria and kinetoplasts (88, N-Arylpyridinium salt; 68, piperidine derivative). Amino acid derivatives with fumaric acid and piperazine moieties (4, 15) weakly inhibiting cysteine proteases seem to preferentially target acidic compartments. Our results suggest that ligand efficiency indices may be helpful to learn about the relationship between potency and chemical characteristics of the compounds. Interestingly, the correlations found between the physico-chemical parameters of the selected compounds and those of commercial molecules that target specific organelles indicate that our rationale might be helpful to drive compound design toward high activities and acceptable pharmacokinetic properties for all compound families.

Development of a general model for determination of thermal conductivity of liquid chemical compounds at atmospheric pressure

DEFF Research Database (Denmark)

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

2013-01-01

In this communication, a general model for representation/presentation of the liquid thermal conductivity of chemical compounds (mostly organic) at 1 atm pressure for temperatures below normal boiling point and at saturation pressure for temperatures above the normal boiling point is developed...... using the Gene Expression Programming algorithm. Approximately 19,000 liquid thermal conductivity data at different temperatures related to 1636 chemical compounds collected from the DIPPR 801 database are used to obtain the model as well as to assess its predictive capability. The parameters...

Chemical reaction networks as a model to describe UVC- and radiolytically-induced reactions of simple compounds.

Science.gov (United States)

Dondi, Daniele; Merli, Daniele; Albini, Angelo; Zeffiro, Alberto; Serpone, Nick

2012-05-01

When a chemical system is submitted to high energy sources (UV, ionizing radiation, plasma sparks, etc.), as is expected to be the case of prebiotic chemistry studies, a plethora of reactive intermediates could form. If oxygen is present in excess, carbon dioxide and water are the major products. More interesting is the case of reducing conditions where synthetic pathways are also possible. This article examines the theoretical modeling of such systems with random-generated chemical networks. Four types of random-generated chemical networks were considered that originated from a combination of two connection topologies (viz., Poisson and scale-free) with reversible and irreversible chemical reactions. The results were analyzed taking into account the number of the most abundant products required for reaching 50% of the total number of moles of compounds at equilibrium, as this may be related to an actual problem of complex mixture analysis. The model accounts for multi-component reaction systems with no a priori knowledge of reacting species and the intermediates involved if system components are sufficiently interconnected. The approach taken is relevant to an earlier study on reactions that may have occurred in prebiotic systems where only a few compounds were detected. A validation of the model was attained on the basis of results of UVC and radiolytic reactions of prebiotic mixtures of low molecular weight compounds likely present on the primeval Earth.

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.

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

KAUST Repository

Ginsburg, Hagai; Abdel-Haleem, Alyaa M.

2015-01-01

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.

Irradiation of strawberries and tomatoes - chemical changes, marker compound

International Nuclear Information System (INIS)

Breitfellner, F.; Schindler, M.; Solar, S.; Sontag, G.

2003-01-01

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

Determination of borneol and other chemical compounds of ...

African Journals Online (AJOL)

Purpose: To determine borneol and other chemical compounds of essential oil derived from the exudate of Dryobalanops aromatica in Malaysia. Methods: Exudate was collected from D. aromatica and subjected to fractional distillation to obtain essential oil. Gas chromatography-mass spectrometry (GC-MS) was performed ...

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.

Text Mining for Drugs and Chemical Compounds: Methods, Tools and Applications.

Science.gov (United States)

Vazquez, Miguel; Krallinger, Martin; Leitner, Florian; Valencia, Alfonso

2011-06-01

Providing prior knowledge about biological properties of chemicals, such as kinetic values, protein targets, or toxic effects, can facilitate many aspects of drug development. Chemical information is rapidly accumulating in all sorts of free text documents like patents, industry reports, or scientific articles, which has motivated the development of specifically tailored text mining applications. Despite the potential gains, chemical text mining still faces significant challenges. One of the most salient is the recognition of chemical entities mentioned in text. To help practitioners contribute to this area, a good portion of this review is devoted to this issue, and presents the basic concepts and principles underlying the main strategies. The technical details are introduced and accompanied by relevant bibliographic references. Other tasks discussed are retrieving relevant articles, identifying relationships between chemicals and other entities, or determining the chemical structures of chemicals mentioned in text. This review also introduces a number of published applications that can be used to build pipelines in topics like drug side effects, toxicity, and protein-disease-compound network analysis. We conclude the review with an outlook on how we expect the field to evolve, discussing its possibilities and its current limitations. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

Science.gov (United States)

Ginsburg, Hagai; Abdel-Haleem, Alyaa M

2016-01-01

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. Copyright © 2015 Elsevier Ltd. All rights reserved.

INFLUENCE OF CHEMICAL COMPOUNDS ON THE FORMING OF ELECTRIC ARC

Directory of Open Access Journals (Sweden)

I. O. Vakulenko

2014-07-01

Full Text Available Purpose. The purpose of work is a comparative analysis of chemical compounds influence on the process of electric arc forming and condition of its burning. Methodology. Material for an electrode was a wire 3 mm in diameter of low carbon steel with contain of carbon 0.15%. As chemical compounds, which determine the terms of forming of arc welding were used kaolin; CaCO3 with the admixtures of gypsum to 60%; SiO2 and Fe – Si with the iron concentration to 50%. Researches were conducted at the use of direct electric current and the arc of reverse polarity. As a source of electric current the welding transformer of type PSO-500 was used. On the special stand an initial gap between the electrode and metal-plate was equal to 1–1.5 mm. The interelectrode interval was filled with the probed chemical compounds and it was formed an electric arc. In the moment of electric arc arise the values of electric current and the arc voltage were determined. After the natural break of electric arc, the final size of the gap between electrodes was accepted as the maximal value of the arc lengths. Findings. In the conditions of experiment the metal transfer in interelectrode interval corresponded to the drop mechanism. According to external characteristics the ratio between the maximal arc length and the power of electric discharge has the appearance of exponential dependence. Specific power of electric arc characterizes environment of interelectrode interval in the moment of arc forming per unit of its length. Originality. 1. On the basis of influence analysis of the studied chemical compounds on the formation processes of electric arc inversely proportional relationship between the power of the electric current and the maximum arc length to the moment of its natural break is defined. 2. The ratio between the maximal arc length and the power of electric current with sufficiently high correlation coefficient is subjected to the exponential dependence. Influence of

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.

In silico approaches and chemical space of anti-P-type ATPase compounds for discovering new antituberculous drugs.

Science.gov (United States)

Santos, Paola; López-Vallejo, Fabian; Soto, Carlos-Y

2017-08-01

Tuberculosis (TB) is one of the most important public health problems around the world. The emergence of multi-drug-resistant (MDR) and extensively drug-resistant (XDR) Mycobacterium tuberculosis strains has driven the finding of alternative anti-TB targets. In this context, P-type ATPases are interesting therapeutic targets due to their key role in ion homeostasis across the plasma membrane and the mycobacterial survival inside macrophages. In this review, in silico and experimental strategies used for the rational design of new anti-TB drugs are presented; in addition, the chemical space distribution based on the structure and molecular properties of compounds with anti-TB and anti-P-type ATPase activity is discussed. The chemical space distribution compared to public compound libraries demonstrates that natural product libraries are a source of novel chemical scaffolds with potential anti-P-type ATPase activity. Furthermore, compounds that experimentally display anti-P-type ATPase activity belong to a chemical space of molecular properties comparable to that occupied by those approved for oral use, suggesting that these kinds of molecules have a good pharmacokinetic profile (drug-like) for evaluation as potential anti-TB drugs. © 2017 John Wiley & Sons A/S.

INFLUENCE OF CHEMICAL COMPOUNDS ON THE FORMING OF WELDING ARC

Directory of Open Access Journals (Sweden)

I. О. Vakulenko

2014-10-01

Full Text Available Purpose. The purpose of work is a comparative analysis of chemical compounds influence on the process of forming arc welding and condition of its burning. Methodology. A wire with diameter 3 mm of low carbon steel with contain of carbon 0.15% was material for electrode. As chemical compounds, which determine the terms of arc welding forming the following compounds were used: kaolin; CaCO3 with admixtures of gypsum up to 60%; SiO2 and Fe − Si with the iron concentration up to 50%. Researches were conducted using the direct electric current and arc of reverse polarity. As a source of electric current a welding transformer of type PSO-500n was used. On the special stand initial gap between the electrode and metal plate was 1-1.5 mm. The inter electrode space was filled with the probed chemical compound and the electric arc was formed. At the moment of arc forming the values of electric current and arc voltage were determined. After the natural break of electric arc, the final gap value between electrodes was accepted as a maximal value of arc length. Findings. Experimentally the transfer of metal in interelectrode space corresponded to the tiny drop mechanism. According to external signs the relation between maximal arc length and the power of electric current has the form of exponential dependence. Specific power of electric arc at the moment of arc forming per unit of its length characterizes the environment in the interelectrode space. Originality. 1 Based on the analysis of influence of the studied chemical compounds on the formation processes of electric arc the inversely proportional relationship between the power of the electric current and the maximum arc length until the moment of its natural break is defined. 2 Ratio between the maximal arc length and the power of electric current, with the sufficiently high coefficient of correlation is submitted to the exponential dependence. Influence of the compounds under study on the process of

Synthesis of reference compounds related to Chemical Weapons Convention for verification and drug development purposes – a Brazilian endeavour

Science.gov (United States)

Cavalcante, S. F. A.; de Paula, R. L.; Kitagawa, D. A. S.; Barcellos, M. C.; Simas, A. B. C.; Granjeiro, J. M.

2018-03-01

This paper deals with challenges that Brazilian Army Organic Synthesis Laboratory has been going through to access reference compounds related to the Chemical Weapons Convention in order to support verification analysis and for research of novel antidotes. Some synthetic procedures to produce the chemicals, as well as Quality Assurance issues and a brief introduction of international agreements banning chemical weapons are also presented.

Currently Commercially Available Chemical Sensors Employed for Detection of Volatile Organic Compounds in Outdoor and Indoor Air

OpenAIRE

Bartosz Szulczyński; Jacek Gębicki

2017-01-01

The paper presents principle of operation and design of the most popular chemical sensors for measurement of volatile organic compounds (VOCs) in outdoor and indoor air. It describes the sensors for evaluation of explosion risk including pellistors and IR-absorption sensors as well as the sensors for detection of toxic compounds such as electrochemical (amperometric), photoionization and semiconductor with solid electrolyte ones. Commercially available sensors for detection of VOCs and their ...

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

Mapping of the Available Chemical Space versus the Chemical Universe of Lead-Like Compounds.

Science.gov (United States)

Lin, Arkadii; Horvath, Dragos; Afonina, Valentina; Marcou, Gilles; Reymond, Jean-Louis; Varnek, Alexandre

2018-03-20

This is, to our knowledge, the most comprehensive analysis to date based on generative topographic mapping (GTM) of fragment-like chemical space (40 million molecules with no more than 17 heavy atoms, both from the theoretically enumerated GDB-17 and real-world PubChem/ChEMBL databases). The challenge was to prove that a robust map of fragment-like chemical space can actually be built, in spite of a limited (≪10 5 ) maximal number of compounds ("frame set") usable for fitting the GTM manifold. An evolutionary map building strategy has been updated with a "coverage check" step, which discards manifolds failing to accommodate compounds outside the frame set. The evolved map has a good propensity to separate actives from inactives for more than 20 external structure-activity sets. It was proven to properly accommodate the entire collection of 40 m compounds. Next, it served as a library comparison tool to highlight biases of real-world molecules (PubChem and ChEMBL) versus the universe of all possible species represented by FDB-17, a fragment-like subset of GDB-17 containing 10 million molecules. Specific patterns, proper to some libraries and absent from others (diversity holes), were highlighted. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

QSAR modeling and chemical space analysis of antimalarial compounds

Science.gov (United States)

Sidorov, Pavel; Viira, Birgit; Davioud-Charvet, Elisabeth; Maran, Uko; Marcou, Gilles; Horvath, Dragos; Varnek, Alexandre

2017-05-01

Generative topographic mapping (GTM) has been used to visualize and analyze the chemical space of antimalarial compounds as well as to build predictive models linking structure of molecules with their antimalarial activity. For this, a database, including 3000 molecules tested in one or several of 17 anti- Plasmodium activity assessment protocols, has been compiled by assembling experimental data from in-house and ChEMBL databases. GTM classification models built on subsets corresponding to individual bioassays perform similarly to the earlier reported SVM models. Zones preferentially populated by active and inactive molecules, respectively, clearly emerge in the class landscapes supported by the GTM model. Their analysis resulted in identification of privileged structural motifs of potential antimalarial compounds. Projection of marketed antimalarial drugs on this map allowed us to delineate several areas in the chemical space corresponding to different mechanisms of antimalarial activity. This helped us to make a suggestion about the mode of action of the molecules populating these zones.

BitterSweetForest: A random forest based binary classifier to predict bitterness and sweetness of chemical compounds

Science.gov (United States)

Banerjee, Priyanka; Preissner, Robert

2018-04-01

Taste of a chemical compounds present in food stimulates us to take in nutrients and avoid poisons. However, the perception of taste greatly depends on the genetic as well as evolutionary perspectives. The aim of this work was the development and validation of a machine learning model based on molecular fingerprints to discriminate between sweet and bitter taste of molecules. BitterSweetForest is the first open access model based on KNIME workflow that provides platform for prediction of bitter and sweet taste of chemical compounds using molecular fingerprints and Random Forest based classifier. The constructed model yielded an accuracy of 95% and an AUC of 0.98 in cross-validation. In independent test set, BitterSweetForest achieved an accuracy of 96 % and an AUC of 0.98 for bitter and sweet taste prediction. The constructed model was further applied to predict the bitter and sweet taste of natural compounds, approved drugs as well as on an acute toxicity compound data set. BitterSweetForest suggests 70% of the natural product space, as bitter and 10 % of the natural product space as sweet with confidence score of 0.60 and above. 77 % of the approved drug set was predicted as bitter and 2% as sweet with a confidence scores of 0.75 and above. Similarly, 75% of the total compounds from acute oral toxicity class were predicted only as bitter with a minimum confidence score of 0.75, revealing toxic compounds are mostly bitter. Furthermore, we applied a Bayesian based feature analysis method to discriminate the most occurring chemical features between sweet and bitter compounds from the feature space of a circular fingerprint.

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.

Freely Accessible Chemical Database Resources of Compounds for in Silico Drug Discovery.

Science.gov (United States)

Yang, JingFang; Wang, Di; Jia, Chenyang; Wang, Mengyao; Hao, GeFei; Yang, GuangFu

2018-05-07

In silico drug discovery has been proved to be a solidly established key component in early drug discovery. However, this task is hampered by the limitation of quantity and quality of compound databases for screening. In order to overcome these obstacles, freely accessible database resources of compounds have bloomed in recent years. Nevertheless, how to choose appropriate tools to treat these freely accessible databases are crucial. To the best of our knowledge, this is the first systematic review on this issue. The existed advantages and drawbacks of chemical databases were analyzed and summarized based on the collected six categories of freely accessible chemical databases from literature in this review. Suggestions on how and in which conditions the usage of these databases could be reasonable were provided. Tools and procedures for building 3D structure chemical libraries were also introduced. In this review, we described the freely accessible chemical database resources for in silico drug discovery. In particular, the chemical information for building chemical database appears as attractive resources for drug design to alleviate experimental pressure. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Physical and chemical studies of superconduction properties of the intercalation compounds

International Nuclear Information System (INIS)

Eder, F.X.; Lerf, A.

1980-01-01

The superconducting properties of the intercalation compounds of layered dichalcogenides were studied. Our studies were concerned mainly to the alkali metal intercalation derivatives of TaS 2 and NbS 2 , and later on extended to the molecule intercalation compounds. The main difficulties with this class of superconductors result from varying material properties; these are therefore the subject of broad intensity in our investigations. The results received on the physical and chemical properties of the intercalation compounds is utilized for a phenomenological description of the factors mainly determining there superconducting properties. (orig.) [de

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

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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.

Sensitivity of animals to chemical compounds links to metabolic rate.

NARCIS (Netherlands)

Baas, J.; Kooijman, S.A.L.M.

2015-01-01

Ecotoxicological studies have shown considerable variation in species sensitivity for chemical compounds, but general patterns in sensitivity are still not known. A better understanding of this sensitivity is important in the context of environmental risk assessment but also in a more general

Chemistry and Functionality of Bioactive Compounds Present in Persimmon

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Shazia Yaqub

2016-01-01

Full Text Available Extensive research has related the consumption of persimmon with the reduced risk of various diseases and particularly highlighted the presence of bioactive phenolic compounds for their therapeutic properties. Major phenolic compounds present in persimmon are ferulic acid, p-coumaric acid, and gallic acid. β-Cryptoxanthin, lycopene, β-carotene, zeaxanthin, and lutein are important carotenoids having antioxidant potential. They are important to prevent oxidation of low-density lipoproteins, safeguard beta cells of the pancreas, and reduce cardiovascular diseases, cancer, diabetes mellitus, and damage caused by chronic alcohol consumption. In this paper, the chemistry and health benefits of bioactive compounds present in persimmon are reviewed to encourage impending applications and to facilitate further research activities.

Multi-label classifier based on histogram of gradients for predicting the anatomical therapeutic chemical class/classes of a given compound.

Science.gov (United States)

Nanni, Loris; Brahnam, Sheryl

2017-09-15

Given an unknown compound, is it possible to predict its Anatomical Therapeutic Chemical class/classes? This is a challenging yet important problem since such a prediction could be used to deduce not only a compound's possible active ingredients but also its therapeutic, pharmacological and chemical properties, thereby substantially expediting the pace of drug development. The problem is challenging because some drugs and compounds belong to two or more ATC classes, making machine learning extremely difficult. In this article a multi-label classifier system is proposed that incorporates information about a compound's chemical-chemical interaction and its structural and fingerprint similarities to other compounds belonging to the different ATC classes. The proposed system reshapes a 1D feature vector to obtain a 2D matrix representation of the compound. This matrix is then described by a histogram of gradients that is fed into a Multi-Label Learning with Label-Specific Features classifier. Rigorous cross-validations demonstrate the superior prediction quality of this method compared with other state-of-the-art approaches developed for this problem, a superiority that is reflected particularly in the absolute true rate, the most important and harshest metric for assessing multi-label systems. The MATLAB code for replicating the experiments presented in this article is available at https://www.dropbox.com/s/7v1mey48tl9bfgz/ToolPaperATC.rar?dl=0 . loris.nanni@unipd.it. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Currently Commercially Available Chemical Sensors Employed for Detection of Volatile Organic Compounds in Outdoor and Indoor Air

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Bartosz Szulczyński

2017-03-01

Full Text Available The paper presents principle of operation and design of the most popular chemical sensors for measurement of volatile organic compounds (VOCs in outdoor and indoor air. It describes the sensors for evaluation of explosion risk including pellistors and IR-absorption sensors as well as the sensors for detection of toxic compounds such as electrochemical (amperometric, photoionization and semiconductor with solid electrolyte ones. Commercially available sensors for detection of VOCs and their metrological parameters—measurement range, limit of detection, measurement resolution, sensitivity and response time—were presented. Moreover, development trends and prospects of improvement of the metrological parameters of these sensors were highlighted.

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

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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.

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

International Nuclear Information System (INIS)

Lopez R, N.; Segovia, N.; Lopez, M.B.E.; Pena, P.; Armienta, M.A.; Godinez, L.; Seidel, J.L.

2001-01-01

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 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)

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

Science.gov (United States)

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

2015-01-01

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 state-of-the-art chemical entity recognition methods. This study introduces the approach of our CHEMDNER system. Instead of emphasizing the development of novel feature sets for machine learning, this study investigates the effect of various tag schemes on the recognition of the names of chemicals and drugs by using conditional random fields. Experiments were conducted using combinations of different tokenization strategies and tag schemes to investigate the effects of tag set selection and tokenization method on the CHEMDNER task. This study presents the performance of CHEMDNER of three more representative tag schemes-IOBE, IOBES, and IOB12E-when applied to a widely utilized IOB tag set and combined with the coarse-/fine-grained tokenization methods. The experimental results thus reveal that the fine-grained tokenization strategy performance best in terms of precision, recall and F-scores when the IOBES tag set was utilized. The IOBES model with fine-grained tokenization yielded the best-F-scores in the six chemical entity categories other than the "Multiple" entity category. Nonetheless, no significant improvement was observed when a more representative tag schemes was used with the coarse or fine-grained tokenization rules. The best F-scores that were achieved using the developed system on the test dataset of the CHEMDNER task were 0.833 and 0.815 for the chemical documents indexing and the chemical entity mention recognition tasks, respectively. The results herein highlight the importance

GC-MS analysis of chemical compounds from acetone extract of Echium amoenum Fisch.

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M.J. Chaichi

2017-11-01

Full Text Available Background and objectives: Plants play a significant role in the prevention and treatment of diseases and can even prevent and reduce the adverse effects of conventional treatments.  Echium amoenum Fisch is one of the most commonly used medicinal plants, and has long been used as a traditional herbal medicine for many diseases in Iran. Gas chromatography-mass spectrometry (GC-MS method can be an interesting tool for testing the amount of some active principles in herbs used in cosmetic, drugs, pharmaceutical or food industries. Methods: The flowers of Echium amoenum Fisch were collected, washed, shade dried, powdered and extracted with acetone using Soxhlet apparatus. The extract were concentrated and analyzed by GC-MS for the identification of chemical compounds present in the flowers of Echium amoenum. Results: The major compounds were pentacosane, tricosan, 2-pentanone-4-hydroxy-4-methyl and 3-hexene-2-one. Conclusion: Identification of these compounds in the plant serves as the basis in determining the possible health benefits of the plant leading to further biologic and pharmacologic studies.

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

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Esther Bettiol

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

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

Science.gov (United States)

Bettiol, Esther; Samanovic, Marie; Murkin, Andrew S; Raper, Jayne; Buckner, Frederick; Rodriguez, Ana

2009-01-01

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

In Silico and In Vitro Anticancer Activity of Isolated Novel Marker Compound from Chemically Modified Bioactive Fraction from Curcuma longa (NCCL).

Science.gov (United States)

Naqvi, Arshi; Malasoni, Richa; Gupta, Swati; Srivastava, Akansha; Pandey, Rishi R; Dwivedi, Anil Kumar

2017-10-01

Turmeric ( Curcuma longa ) is reported to possess wide array of biological activities. Herbal Medicament (HM) is a standardized hexane-soluble fraction of C. longa and is well known for its neuroprotective effect. In this study, we attempted to synthesize a novel chemically modified bioactive fraction from HM (NCCL) along with isolation and characterization of a novel marker compound (I). NCCL was prepared from HM. The chemical structure of the marker compound isolated from NCCL was determined from 1D/2D nuclear magnetic resonance, mass spectroscopy, and Fourier transform infrared. The compound so isolated was subjected to in silico and in vitro screenings to test its inhibitory effect on estrogen receptors. Molecular docking studies revealed that the binding poses of the compound I was energetically favorable. Among NCCL and compound I taken for in vitro studies, NCCL had exhibited good anti-cancer activity over compound I against MCF-7, MDA-MB-231, DU-145, and PC-3 cells. This is the first study about the synthesis of a chemically modified bioactive fraction which used a standardized extract since the preparation of the HM. It may be concluded that NCCL fraction having residual components induce more cell death than compound I alone. Thus, NCCL may be used as a potent therapeutic drug. In the present paper, a standardized hexane soluble fraction of Curcuma longa (HM) was chemically modified to give a novel bioactive fraction (NCCL). A novel marker compound was isolated from NCCL and was characerized using various spectral techniques. The compound so isolated was investigated for in-silico screenings. NCCL and isolated compound was subjected to in-vitro anti-cancer screenings against MCF 7, MDA MB 231 (breast adenocarcinoma) and DU 145 and PC 3 cell lines (androgen independent human prostate cancer cells). The virtual screenings reveals that isolated compound has shown favourable drug like properties. NCCL fraction having residual components induces more cell

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

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

2016-05-01

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

Chemical compositions and characteristics of organic compounds in propolis from Yemen

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Ahmad A. Al-Ghamdi

2017-07-01

Full Text Available Propolis is a gummy material made by honeybees for protecting their hives from bacteria and fungi. The main objective of this study is to determine the chemical compositions and concentrations of organic compounds in the extractable organic matter (EOM of propolis samples collected from four different regions in Yemen. The propolis samples were extracted with a mixture of dichloromethane and methanol and analyzed by gas chromatography–mass spectrometry (GC–MS. The results showed that the total extract yields ranged from 34% to 67% (mean = 55.5 ± 12.4%. The major compounds were triterpenoids (254 ± 188 mg g−1, mainly α-, β-amyryl and dammaradienyl acetates, n-alkenes (145 ± 89 mg g−1, n-alkanes (65 ± 29 mg g−1, n-alkanoic acids (40 ± 26 mg g−1, long chain wax esters (38 ± 25 mg g−1, n-alkanols (8 ± 3 mg g−1 and methyl n-alkanoates (6 ± 4 mg g−1. The variation in the propolis chemical compositions is apparently related to the different plant sources. The compounds of these propolis samples indicate that they are potential sources of natural bio-active compounds for biological and pharmacological applications.

The use of quantum chemically derived descriptors for QSAR modelling of reductive dehalogenation of aromatic compounds

NARCIS (Netherlands)

Rorije E; Richter J; Peijnenburg WJGM; ECO; IHE Delft

1994-01-01

In this study, quantum-chemically derived parameters are developed for a limited number of halogenated aromatic compounds to model the anaerobic reductive dehalogenation reaction rate constants of these compounds. It is shown that due to the heterogeneity of the set of compounds used, no single

Chemical composition and antioxidant activity of phenolic compounds and essential oils from Calamintha nepeta L.

Science.gov (United States)

Khodja, Nabyla Khaled; Boulekbache, Lila; Chegdani, Fatima; Dahmani, Karima; Bennis, Faiza; Madani, Khodir

2018-05-24

Background Essential oils, infusion and decoction extracts of Calamintha nepeta L. were evaluated for their bioactive substances (polyphenols and essential oils) and antioxidant activities. Methods The amounts of phenolic compounds were determined by colorimetric assays and identified by high performance and liquid chromatography coupled with ultraviolet detector (HPLC-UV) method. The chemical composition of essential oils was determined by gas-chromatography coupled with mass spectrometry (GC/MS) method. For the evaluation of the antioxidant activity of essential oils and extracts, two different assays (reducing power and DPPH radical scavenging activity) were used. Results Infusion extract presented the highest phenolic content, followed by the decoction one, while the lowest amount was observed in essential oils. The amount of flavonoids of the decocted extract was higher than that of the infused one. The phenolic profile of C. nepeta infusion and decoction extracts revealed the presence of 28 and 13 peaks, respectively. Four phenolics compounds were identified in infusion (gallic acid (GA), rosmarinic acid (RA), caffeine (C) and caffeic acid (CA)) and two were identified in decoction (GA and RA). The chemical composition of essential oils revealed the presence of 29 compounds, accounting for the 99.7% of the total oils. Major compounds of essential oil (EO) were trans-menthone (50.06%) and pulegone (33.46%). Infusion and decoction extracts revealed an interesting antioxidant activity which correlates positively with their total phenolic contents. Conclusions These results showed that Calamintha nepeta could be considered as a valuable source of phenolics and essential oils with potent antioxidant activity.

Potential Antifreeze Compounds in Present-Day Martian Seepage Groundwater

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Jiin-Shuh Jean

2008-01-01

Full Text Available Is the recently found seepage groundwater on Mars pure H2O, or mixed with salts and other antifreeze compounds? Given the surface conditions of Mars, it is unlikely that pure water could either exist in its liquid state or have shaped Mars¡¦ fluid erosional landforms (gullies, channels, and valley networks. More likely is that Mars¡¦ seepage groundwater contains antifreeze and salt compounds that resist freezing and suppress evaporation. This model better accounts for Mars¡¦ enigmatic surface erosion. This paper suggests 17 antifreeze compounds potentially present in Martian seepage groundwater. Given their liquid state and physical properties, triethylene glycol, diethylene glycol, ethylene glycol, and 1,3-propylene glycol are advanced as the most likely candidate compounds. This paper also explores how a mixing of glycol or glycerol with salts in the Martian seepage groundwater may have lowered water¡¦s freezing point and raised its boiling point, with consequences that created fluid gully and channel erosion. Ethylene glycol and related hydrocarbon compounds have been identified in Martian and other interstellar meteorites. We suggest that these compounds and their proportions to water be included for detection in future explorations.

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

International Nuclear Information System (INIS)

Galante, Ana Maria Sisti

1999-01-01

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)

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

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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.

Overview of toxicity data and risk assessment methods for evaluating the chemical effects of depleted uranium compounds

International Nuclear Information System (INIS)

Hartmann, H.M.; Monette, F.A.; Avci, H.I.

2000-01-01

In the United States, depleted uranium is handled or used in several chemical forms by both governmental agencies and private industry (primarily companies producing and machining depleted uranium metal for military applications). Human exposure can occur as a result of handling these compounds, routine low-level effluent releases to the environment from processing facilities, or materials being accidentally released from storage locations or during processing or transportation. Exposure to uranium can result in both chemical and radiological toxicity, but in most instances chemical toxicity is of greater concern. This article discusses the chemical toxic effects from human exposure to depleted uranium compounds that are likely to be handled during the long-term management and use of depleted uranium hexafluoride (UF 6 ) inventories in the United States. It also reviews representative publications in the toxicological literature to establish appropriate reference values for risk assessments. Methods are described for evaluating chemical toxicity caused by chronic low-level exposure and acute exposure. Example risk evaluations are provided for illustration. Preliminary results indicate that chemical effects of chronic exposure to uranium compounds under normal operating conditions would be negligibly small. Results also show that acute exposures under certain accident conditions could cause adverse chemical effects among the populations exposed.

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

International Nuclear Information System (INIS)

Ansoborlo, E.; Chalabreysse, J.

1990-01-01

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 (UF 4 ) 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 O 2 - ) 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 UF 4 are presented. 3 tabs., 4 figs [fr

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

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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.

Unraveling the structure and chemical mechanisms of highly oxygenated intermediates in oxidation of organic compounds

KAUST Repository

Wang, Zhandong

2017-11-28

Decades of research on the autooxidation of organic compounds have provided fundamental and practical insights into these processes; however, the structure of many key autooxidation intermediates and the reactions leading to their formation still remain unclear. This work provides additional experimental evidence that highly oxygenated intermediates with one or more hydroperoxy groups are prevalent in the autooxidation of various oxygenated (e.g., alcohol, aldehyde, keto compounds, ether, and ester) and nonoxygenated (e.g., normal alkane, branched alkane, and cycloalkane) organic compounds. These findings improve our understanding of autooxidation reaction mechanisms that are routinely used to predict fuel ignition and oxidative stability of liquid hydrocarbons, while also providing insights relevant to the formation mechanisms of tropospheric aerosol building blocks. The direct observation of highly oxygenated intermediates for the autooxidation of alkanes at 500–600 K builds upon prior observations made in atmospheric conditions for the autooxidation of terpenes and other unsaturated hydrocarbons; it shows that highly oxygenated intermediates are stable at conditions above room temperature. These results further reveal that highly oxygenated intermediates are not only accessible by chemical activation but also by thermal activation. Theoretical calculations on H-atom migration reactions are presented to rationalize the relationship between the organic compound’s molecular structure (n-alkane, branched alkane, and cycloalkane) and its propensity to produce highly oxygenated intermediates via extensive autooxidation of hydroperoxyalkylperoxy radicals. Finally, detailed chemical kinetic simulations demonstrate the influence of these additional reaction pathways on the ignition of practical fuels.

Unraveling the structure and chemical mechanisms of highly oxygenated intermediates in oxidation of organic compounds

KAUST Repository

Wang, Zhandong; Popolan-Vaida, Denisia M.; Chen, Bingjie; Moshammer, Kai; Mohamed, Samah; Wang, Heng; Sioud, Salim; Raji, Misjudeen; Kohse-Hö inghaus, Katharina; Hansen, Nils; Dagaut, Philippe; Leone, Stephen R.; Sarathy, Mani

2017-01-01

Decades of research on the autooxidation of organic compounds have provided fundamental and practical insights into these processes; however, the structure of many key autooxidation intermediates and the reactions leading to their formation still remain unclear. This work provides additional experimental evidence that highly oxygenated intermediates with one or more hydroperoxy groups are prevalent in the autooxidation of various oxygenated (e.g., alcohol, aldehyde, keto compounds, ether, and ester) and nonoxygenated (e.g., normal alkane, branched alkane, and cycloalkane) organic compounds. These findings improve our understanding of autooxidation reaction mechanisms that are routinely used to predict fuel ignition and oxidative stability of liquid hydrocarbons, while also providing insights relevant to the formation mechanisms of tropospheric aerosol building blocks. The direct observation of highly oxygenated intermediates for the autooxidation of alkanes at 500–600 K builds upon prior observations made in atmospheric conditions for the autooxidation of terpenes and other unsaturated hydrocarbons; it shows that highly oxygenated intermediates are stable at conditions above room temperature. These results further reveal that highly oxygenated intermediates are not only accessible by chemical activation but also by thermal activation. Theoretical calculations on H-atom migration reactions are presented to rationalize the relationship between the organic compound’s molecular structure (n-alkane, branched alkane, and cycloalkane) and its propensity to produce highly oxygenated intermediates via extensive autooxidation of hydroperoxyalkylperoxy radicals. Finally, detailed chemical kinetic simulations demonstrate the influence of these additional reaction pathways on the ignition of practical fuels.

Exploring sets of molecules from patents and relationships to other active compounds in chemical space networks

Science.gov (United States)

Kunimoto, Ryo; Bajorath, Jürgen

2017-09-01

Patents from medicinal chemistry represent a rich source of novel compounds and activity data that appear only infrequently in the scientific literature. Moreover, patent information provides a primary focal point for drug discovery. Accordingly, text mining and image extraction approaches have become hot topics in patent analysis and repositories of patent data are being established. In this work, we have generated network representations using alternative similarity measures to systematically compare molecules from patents with other bioactive compounds, visualize similarity relationships, explore the chemical neighbourhood of patent molecules, and identify closely related compounds with different activities. The design of network representations that combine patent molecules and other bioactive compounds and view patent information in the context of current bioactive chemical space aids in the analysis of patents and further extends the use of molecular networks to explore structure-activity relationships.

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.

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

KAUST Repository

Essack, Magbubah; Alzubaidy, Hanin S.; Bajic, Vladimir B.; Archer, John A.C.

2014-01-01

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.

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

Science.gov (United States)

Essack, Magbubah; Alzubaidy, Hanin S.; Bajic, Vladimir B.; Archer, John A. C.

2014-01-01

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. PMID:25356733

Summation of reinforcement rates when conditioned stimuli are presented in compound.

Science.gov (United States)

Andrew, Benjamin J; Harris, Justin A

2011-10-01

Three experiments used delay conditioning of magazine approach in rats to examine the summation of responding when two conditioned stimuli (CSs) are presented together as a compound. The duration of each CS varied randomly from trial-to-trial around a mean that differed between the CSs. This meant that the rats' response rate to each CS was systematically related to the reinforcement rate of that CS, but remained steady as time elapsed during the CS (Harris & Carpenter, 2011; Harris, Gharaei, & Pincham, 2011). When the rats were presented with a compound of two CSs that had been conditioned separately, they responded more during the compound than during either of the CSs individually. More significantly, however, in all three experiments, the rats responded to the compound at the same rate as they responded to a third CS that had been reinforced at a rate equal to the sum of the reinforcement rates of the two CSs in compound. We discuss the implications of this finding for associative models (e.g., Rescorla & Wagner, 1972) and rate-based models (Gallistel & Gibbon, 2000) of conditioning.

Profiling of the Tox21 Chemical Collection for Mitochondrial Function to Identify Compounds that Acutely Decrease Mitochondrial Membrane Potential

Science.gov (United States)

Attene-Ramos, Matias S.; Huang, Ruili; Michael, Sam; Witt, Kristine L.; Richard, Ann; Tice, Raymond R.; Simeonov, Anton; Austin, Christopher P.

2014-01-01

Background: Mitochondrial dysfunction has been implicated in the pathogenesis of a variety of disorders including cancer, diabetes, and neurodegenerative and cardiovascular diseases. Understanding whether different environmental chemicals and druglike molecules impact mitochondrial function represents an initial step in predicting exposure-related toxicity and defining a possible role for such compounds in the onset of various diseases. Objectives: We sought to identify individual chemicals and general structural features associated with changes in mitochondrial membrane potential (MMP). Methods: We used a multiplexed [two end points in one screen; MMP and adenosine triphosphate (ATP) content] quantitative high throughput screening (qHTS) approach combined with informatics tools to screen the Tox21 library of 10,000 compounds (~ 8,300 unique chemicals) at 15 concentrations each in triplicate to identify chemicals and structural features that are associated with changes in MMP in HepG2 cells. Results: Approximately 11% of the compounds (913 unique compounds) decreased MMP after 1 hr of treatment without affecting cell viability (ATP content). In addition, 309 compounds decreased MMP over a concentration range that also produced measurable cytotoxicity [half maximal inhibitory concentration (IC50) in MMP assay/IC50 in viability assay ≤ 3; p Tice RR, Simeonov A, Austin CP, Xia M. 2015. Profiling of the Tox21 chemical collection for mitochondrial function to identify compounds that acutely decrease mitochondrial membrane potential. Environ Health Perspect 123:49–56; http://dx.doi.org/10.1289/ehp.1408642 PMID:25302578

Preliminary quantification of the permeability, solubility and diffusion coefficients of major aroma compounds present in herbs through various plastic packaging materials.

Science.gov (United States)

Leelaphiwat, Pattarin; Auras, Rafael A; Burgess, Gary J; Harte, Janice B; Chonhenchob, Vanee

2018-03-01

Aroma permeation through packaging material is an important factor when designing a package for food products. The masses of aroma compounds permeating through films over time were measured at 25 °C using a quasi-isostatic system. A model was proposed for estimating the permeability coefficients (P) of key aroma compounds present in fresh herbs (i.e. eucalyptol, estragole, linalool and citral) through major plastic films used by the food industry [i.e. low-density polyethylene (LDPE), polypropylene (PP), nylon (Nylon), polyethylene terephthalate (PET), metalised-polyethylene terephthalate (MPET) and poly(lactic acid) (PLA)]. Solubility coefficients (S) were estimated from the amount of aroma compound sorbed in the films. Diffusion coefficients (D) were estimated following from the relation P = D*S. P and D for all four aroma compounds were highest in LDPE, except for eucalyptol, which P was slightly higher in PLA. The solubility coefficients and contact angles were highest in PLA suggesting the highest affinity of PLA to these aroma compounds. The theoretical solubility parameters were correlated with the solubility coefficients for estragole and citral, but not for eucalyptol and linalool. The preliminary P, D and S of eucalyptol, estragole, linalool and citral through LDPE, PP, Nylon, PET, MPET and PLA can be useful in selecting the proper packaging material for preserving these specific aroma compounds in food products and can potentially be used for estimating the shelf life of food products based on aroma loss. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Sanitary Assessment of Hazardous Materials Exposed To Highly Toxic Chemical Compounds

International Nuclear Information System (INIS)

Rembovskiy, V.; Ermolaeva, E.

2007-01-01

-and-plant microflora and hydrocoles. 4. Development of non-standard methodical approaches when determining and interpreting the hazard classes of the wastes, containing high toxic compounds such as nerve gases. In particular, disembodied methods applied for solving the tasks of assessment of chemical compounds toxicity were summarized, as well as a uniform scheme of experimental toxicological assessment of TC of a high risk is presented. A system of quantitative assessment of the TC risk is developed on the basis of integral coefficient of risk (KTC), thus simplifying decision making after toxicological testing. Calculation of the coefficient of the TC risk is based on logarithm of ratio of toxicometry parameters to the value of identical parameters determining affiliation of the TC to the 1st class of risk (extreme risk). Due to the methodology developed in our Institute, we have for the first time estimated the class of toxicity of a highly complicated industrial system. (author)

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

International Nuclear Information System (INIS)

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

2014-01-01

Uranium L 3 X-ray absorption edge was measured in various compounds containing uranium in U 4+ , U 5+ and U 5+ 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 L 3 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. (author)

Electrolytic photodissociation of chemical compounds by iron oxide electrodes

Science.gov (United States)

Somorjai, Gabor A.; Leygraf, Christofer H.

1984-01-01

Chemical compounds can be dissociated by contacting the same with a p/n type semi-conductor diode having visible light as its sole source of energy. The diode consists of low cost, readily available materials, specifically polycrystalline iron oxide doped with silicon in the case of the n-type semi-conductor electrode, and polycrystalline iron oxide doped with magnesium in the case of the p-type electrode. So long as the light source has an energy greater than 2.2 electron volts, no added energy source is needed to achieve dissociation.

Chemical compounds and mechanisms involved in the formation and stabilization of foam in sparkling wines.

Science.gov (United States)

Kemp, Belinda; Condé, Bruna; Jégou, Sandrine; Howell, Kate; Vasserot, Yann; Marchal, Richard

2018-02-08

The visual properties of sparkling wine including foam and bubbles are an indicator of sparkling wine quality. Foam properties, particularly foam height (FH) and foam stability (TS), are significantly influenced by the chemical composition of the wine. This review investigates our current knowledge of specific chemical compounds and, the mechanisms by which they influence the foam properties of sparkling wines. Grape and yeast proteins, amino acids, polysaccharides, phenolic compounds, organic acids, fatty acids, ethanol and sugar are examined with respect to their contribution to foam characteristics in sparkling wines made with the Traditional, Transfer, and Charmat and carbonation methods. Contradictory results have been identified that appear to be due to the analytical methods used to measure and quantify compounds and foam. Biopolymer complexes are discussed and absent knowledge with regards to thaumatin-like proteins (TLPs), polysaccharides, amino acids, oak-derived phenolic compounds and organic acids are identified. Future research is also likely to concentrate on visual analysis of sparkling wines by in-depth imaging analysis and specific sensory analysis techniques.

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

International Nuclear Information System (INIS)

Gusakovskaya, I.G.

1994-01-01

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 T k

Drug discovery for hearing loss: Phenotypic screening of chemical compounds on primary cultures of the spiral ganglion.

Science.gov (United States)

Whitlon, Donna S

2017-06-01

In the United States there are, at present, no drugs that are specifically FDA approved to treat hearing loss. Although several clinical trials are ongoing, including one testing D-methionine that is supported by the US Army, none of these trials directly address the effect of noise exposure on cochlear spiral ganglion neurons. We recently published the first report of a systematic chemical compound screen using primary, mammalian spiral ganglion cultures in which we were able to detect a compound and others in its class that increased neurite elongation, a critical step in restoring cochlear synapses after noise induced hearing loss. Here we discuss the issues, both pro and con, that influenced the development of our approach. These considerations may be useful for future compound screens that target the same or other attributes of cochlear spiral ganglion neurons. Copyright © 2016 Elsevier B.V. All rights reserved.

Effects-driven chemical fractionation of heavy fuel oil to isolate compounds toxic to trout embryos.

Science.gov (United States)

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

2014-04-01

Heavy fuel oil (HFO) spills account for approximately 60% of ship-source oil spills and are up to 50 times more toxic than medium and light crude oils. Heavy fuel oils contain elevated concentrations of polycyclic aromatic hydrocarbons (PAHs) and alkyl-PAHs, known to be toxic to fish; however, little direct characterization of HFO toxicity has been reported. An effects-driven chemical fractionation was conducted on HFO 7102 to separate compounds with similar chemical and physical properties, including toxicity, to isolate the groups of compounds most toxic to trout embryos. After each separation, toxicity tests directed the next phase of fractionation, and gas chromatography-mass spectrometry analysis correlated composition with toxicity, with a focus on PAHs. Low-temperature vacuum distillation permitted the separation of HFO into 3 fractions based on boiling point ranges. The most toxic of these fractions underwent wax precipitation to remove long-chain n-alkanes. The remaining PAH-rich extract was further separated using open column chromatography, which provided distinct fractions that were grouped according to increasing aromatic ring count. The most toxic of these fractions was richest in PAHs and alkyl-PAHs. The results of the present study were consistent with previous crude oil studies that identified PAH-rich fractions as the most toxic. © 2013 SETAC.

Structure Analysis of Effective Chemical Compounds against Dengue Viruses Isolated from Isatis tinctoria.

Science.gov (United States)

Gao, Bo; Zhang, Jianming; Xie, Lianhui

2018-01-01

The history of Chinese herb research can be traced back to thousands of years ago, and the abundant knowledge accumulated for these herbs makes them good candidates for developing new natural drugs. Isatis tinctoria is probably the most well-studied Chinese herb, which has been identified to be effective against dengue fever. However, the underlying biological mechanisms are still unclear. In this study, we adopt combined methods of bioactive trace technology and phytochemical extraction and separation, to guide the isolation and purification of the effective chemical constituents on the water-soluble components of aerial parts of Isatis tinctoria . In addition, we apply polarimetry and 1D or 2D nuclear magnetic resonance (NMR) spectroscopy to identify their structures, which lay a foundation for further study on the biological mechanisms underlying medicinal effects of Isatis tinctoria using in vitro and in vivo experiments. Specifically, we identify and infer the structures of 27 types of chemical compounds named GB-1, GB-2, …, GB-27, respectively, among which GB-7 is a novel compound. Further study of these compounds is critical to reveal the secrets behind the medicinal effects of Isatis tinctoria .

Structure Analysis of Effective Chemical Compounds against Dengue Viruses Isolated from Isatis tinctoria

Directory of Open Access Journals (Sweden)

Bo Gao

2018-01-01

Full Text Available The history of Chinese herb research can be traced back to thousands of years ago, and the abundant knowledge accumulated for these herbs makes them good candidates for developing new natural drugs. Isatis tinctoria is probably the most well-studied Chinese herb, which has been identified to be effective against dengue fever. However, the underlying biological mechanisms are still unclear. In this study, we adopt combined methods of bioactive trace technology and phytochemical extraction and separation, to guide the isolation and purification of the effective chemical constituents on the water-soluble components of aerial parts of Isatis tinctoria. In addition, we apply polarimetry and 1D or 2D nuclear magnetic resonance (NMR spectroscopy to identify their structures, which lay a foundation for further study on the biological mechanisms underlying medicinal effects of Isatis tinctoria using in vitro and in vivo experiments. Specifically, we identify and infer the structures of 27 types of chemical compounds named GB-1, GB-2, …, GB-27, respectively, among which GB-7 is a novel compound. Further study of these compounds is critical to reveal the secrets behind the medicinal effects of Isatis tinctoria.

Modern spectrometric methods for the analysis of labelled compounds

International Nuclear Information System (INIS)

Kaspersen, F.M.; Funke, C.W.; Wagenaars, G.N.; Jacobs, P.L.

1988-01-01

A proper analysis of chemical compounds should give information about the chemical identity (not only the structure but also enantiomeric form), the chemical purity and chemical composition (e.g. giving information about counter-ions, solvents of crystallization). For labelled compounds information is also needed about isotopic purity (defined as the % of isotope present in the compound), the position/distribution of the isotope in the molecule and degree of labelling/specific activity. In the past ten years the possibilities for spectrometric analyses of labelled compounds have increased enormously and this chapter will give an overview of these methods with the exception of (radio)chromatography that will be dealt with in another chapter. (author)

ANALYSIS AND IDENTIFICATION SPIKING CHEMICAL COMPOUNDS RELATED TO CHEMICAL WEAPON CONVENTION IN UNKNOWN WATER SAMPLES USING GAS CHROMATOGRAPHY AND GAS CHROMATOGRAPHY ELECTRON IONIZATION MASS SPECTROMETRY

Directory of Open Access Journals (Sweden)

Harry Budiman

2010-06-01

Full Text Available The identification and analysis of chemical warfare agents and their degradation products is one of important component for the implementation of the convention. Nowadays, the analytical method for determination chemical warfare agent and their degradation products has been developing and improving. In order to get the sufficient analytical data as recommended by OPCW especially in Proficiency Testing, the spiking chemical compounds related to Chemical Weapon Convention in unknown water sample were determined using two different techniques such as gas chromatography and gas chromatography electron-impact ionization mass spectrometry. Neutral organic extraction, pH 11 organic extraction, cation exchanged-methylation, triethylamine/methanol-silylation were performed to extract the chemical warfare agents from the sample, before analyzing with gas chromatography. The identification of chemical warfare agents was carried out by comparing the mass spectrum of chemicals with mass spectrum reference from the OPCW Central Analytical Database (OCAD library while the retention indices calculation obtained from gas chromatography analysis was used to get the confirmation and supported data of  the chemical warfare agents. Diisopropyl methylphosphonate, 2,2-diphenyl-2-hydroacetic acid and 3-quinuclidinol were found in unknown water sample. Those chemicals were classified in schedule 2 as precursor or reactant of chemical weapons compound in schedule list of Chemical Weapon Convention.   Keywords: gas chromatography, mass spectrometry, retention indices, OCAD library, chemical warfare agents

Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory

International Nuclear Information System (INIS)

Korlyukov, Alexander A; Antipin, Mikhail Yu

2012-01-01

The review generalizes the results of structural studies of crystals of organic and organometallic compounds by modern quantum chemical calculations within the framework of the density functional theory reported in the last decade. Features of the software for such calculations are discussed. Examples of the use of quantum chemical calculations for the studies of the electronic structure, spectroscopic and other physicochemical properties of molecular crystals are presented. The bibliography includes 223 references.

Chemical Composition and Bioactive Compounds of Some Wild Edible Mushrooms

Directory of Open Access Journals (Sweden)

Melinda NAGY

2017-05-01

Full Text Available Over the last decades, the consumption of mushrooms has significantly increased due to the scientific evidence of their ability to help the organism in the combat and prevention of several diseases (Kalac, 2009. Fruiting bodies of mushrooms are consumed as a delicacy for their texture and flavour, but also for their nutritional properties that makes them even more attractable (Heleno S. 2015. In this paper data were collected from several scientific studies with the aim to characterize the chemical composition and content of bioactive compounds of various mushrooms species: Agaricus bisporus, Boletus edulis, Cantharellus cibarius, Pleurotus ostreatus, Lactarius piperatus. The chemical composition of 5 wild edible studied mushrooms, including moisture, ash, total carbohydrates, total sugars, crude fat, crude protein and energy were determined according to AOAC procedures.

Chemical Resistance of Ornamental Compound Stone Produced with Marble Waste and Unsaturated Polyester

Science.gov (United States)

Ribeiro, Carlos E. Gomes; Rodriguez, Rubén J. Sánchez; Vieira, Carlos M. Fontes

Ornamental compound stone are produced by industry for decades, however, few published studies describe these materials. Brazil has many deposits of stone wastes and a big potential to produce these materials. This work aims to evaluate the chemical resistance of ornamental compound stones produced with marble waste and unsaturated polyester. An adaptation of Annex H of ABNT NBR 13818:97 standard, with reagents commonly used in household products, was used. The results were compared with those obtained for natural stone used in composite production.

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

International Nuclear Information System (INIS)

Nurlaila Ismail; Mohd Ali Nor Azah; Mailina Jamil; Saiful Nizam Tajuddin; Mohd Nasir Taib

2013-01-01

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)

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...

Identification of minority compounds in natural ilmenites by X-ray absorption spectroscopy

International Nuclear Information System (INIS)

Klepka, M.T.; Lawniczak-Jablonska, K.; Wolska, A.; Jablonski, M.

2010-01-01

Research highlights: → White pigment TiO 2 production process. → The principal component analysis using XANES. → Ilmenite accompanying chemical compounds identification. → Chemical binding of Mg in ilmenite depends on the climatic and geological conditions. -- Abstract: Natural ilmenites are used all over the world as raw materials in white pigment (TiO 2 ) production. Besides the FeTiO 3 in the raw material many other compounds are present. The chemical compounds based on the minority elements influence quality of the final product and are difficult to identify. The knowledge about chemical bonding of the minor elements enables to properly adjust chemical reactions during production processes and to improve quality of the final product. In this paper the X-ray absorption spectroscopy (XAS) identification of the chemical compounds formed by Mg, Mn and Cr in natural ilmenites originating from different places is presented.

Optical chemical sensors for atmospheric pollutants based on nano porous materials: application to the formaldehyde and the other carbonyl compounds

International Nuclear Information System (INIS)

Paolacci, H.

2006-12-01

Formaldehyde, a well-identified indoor pollutant, was recently classified as carcinogenic. New regulations for the air quality are expected and therefore there is a need for low-cost sensors, sensitive and selective with a fast response time for the detection of formaldehyde at ppb level. In the present work, we had developed a chemical sensor based on nano-porous matrices doped with Fluoral-P and optical methods of detection. The nano-porous matrices, elaborated via the Sol-Gel process, display nano-pores whose cavity is tailored for the trapping of the targeted pollutant. They provide a first selectivity with the discrimination of the pollutants by their size. A second selectivity is obtained with a molecular probe, Fluoral-P, which reacts specifically with formaldehyde leading to the 3,5- di-acetyl-1,4-dihydro-lutidine (DDL). The kinetics of formation of DDL was studied as function of many parameters such as the concentration of Fluoral-P in the matrix, the pollutant content in gas mixture, the flow rate, the relative humidity of the gas mixtures and interference with other carbonylated compounds. The present chemical sensor can detect, via absorbance measurements, 2 ppb of formaldehyde within 30 min over a O to 60% relative humidity range. Moreover, to detect the total carbonylated compounds, we also explored the potentiality of a chemical sensor using, as a probe molecule, the 2'4-dinitro-phenyl-hydrazine which forms with these compounds the corresponding hydrazones derivatives. A patent was deposited for these two sensors. We have also developed a semi-miniaturized prototype for demonstration, using a flow cell, a miniaturized spectrophotometer, a light source and a lap-top. (author)

Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers.

Science.gov (United States)

Monge, Aurélien; Arrault, Alban; Marot, Christophe; Morin-Allory, Luc

2006-08-01

The data for 3.8 million compounds from structural databases of 32 providers were gathered and stored in a single chemical database. Duplicates are removed using the IUPAC International Chemical Identifier. After this, 2.6 million compounds remain. Each database and the final one were studied in term of uniqueness, diversity, frameworks, 'drug-like' and 'lead-like' properties. This study also shows that there are more than 87 000 frameworks in the database. It contains 2.1 million 'drug-like' molecules among which, more than one million are 'lead-like'. This study has been carried out using 'ScreeningAssistant', a software dedicated to chemical databases management and screening sets generation. Compounds are stored in a MySQL database and all the operations on this database are carried out by Java code. The druglikeness and leadlikeness are estimated with 'in-house' scores using functions to estimate convenience to properties; unicity using the InChI code and diversity using molecular frameworks and fingerprints. The software has been conceived in order to facilitate the update of the database. 'ScreeningAssistant' is freely available under the GPL license.

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.

Machine learning of molecular electronic properties in chemical compound space

International Nuclear Information System (INIS)

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

2013-01-01

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)

Machine learning of molecular electronic properties in chemical compound space

Science.gov (United States)

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

2013-09-01

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.

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.

Physical basis of the effect of hemoglobin on the 31P NMR chemical shifts of various phosphoryl compounds

International Nuclear Information System (INIS)

Kirk, K.; Kuchel, P.W.

1988-01-01

The marked difference between the intra- and extracellular 31 P NMR chemical shifts of various phosphoryl compounds when added to a red cell suspension may be largely understood in terms of the effects of hemoglobin on the 31 P NMR chemical shifts. The presence of [oxy- or (carbonmonoxy)-] hemoglobin inside the red cell causes the bulk magnetic susceptibility of the cell cytoplasm to be significantly less than that of the external solution. This difference is sufficient to account for the difference in the intra- and extracellular chemical shifts of the two phosphate esters trimethyl phosphate and triethyl phosphate. However, in the case of the compounds dimethyl methylphosphonate, diethyl methylphosphonate, and trimethylphosphine oxide as well as the hypophosphite, phenylphosphinate, and diphenylphosphinate ions, hemoglobin exerts an additional, much larger, effect, causing the 31 P NMR resonances to shift to lower frequency in a manner that cannot be accounted for in terms of magnetic susceptibility. Lysozyme is a protein structurally unrelated to hemoglobin and was shown to cause similar shifts to lower frequency of the resonances of these six compounds; this suggests that the mechanism may involve a property of proteins in general and not a specific property of hemoglobin. The effect of different solvents on the chemical shifts of the eight phosphoryl compounds provided an insight into the possible physical basis of the effect. It is proposed that, in addition to magnetic susceptibility effects, hemoglobin exerts its influence on phosphoryl chemical shifts by disrupting the hydrogen bonding of the phosphoryl group to solvent water

Investigations of chemical warfare agents and toxic industrial compounds with proton-transfer-reaction mass spectrometry for a real-time threat monitoring scenario.

Science.gov (United States)

Kassebacher, Thomas; Sulzer, Philipp; Jürschik, Simone; Hartungen, Eugen; Jordan, Alfons; Edtbauer, Achim; Feil, Stefan; Hanel, Gernot; Jaksch, Stefan; Märk, Lukas; Mayhew, Chris A; Märk, Tilmann D

2013-01-30

Security and protection against terrorist attacks are major issues in modern society. One especially challenging task is the monitoring and protection of air conditioning and heating systems of buildings against terrorist attacks with toxic chemicals. As existing technologies have low selectivity, long response times or insufficient sensitivity, there is a need for a novel approach such as we present here. We have analyzed various chemical warfare agents (CWAs) and/or toxic industrial compounds (TICs) and related compounds, namely phosgene, diphosgene, chloroacetone, chloroacetophenone, diisopropylaminoethanol, and triethyl phosphate, utilizing a high-resolution proton-transfer-reaction time-of-flight mass spectrometry (PTR-TOFMS) instrument with the objective of finding key product ions and their intensities, which will allow a low-resolution quadrupole mass spectrometry based PTR-MS system to be used with high confidence in the assignment of threat agents in the atmosphere. We obtained high accuracy PTR-TOFMS mass spectra of the six compounds under study at two different values for the reduced electric field in the drift tube (E/N). From these data we have compiled a table containing product ions, and isotopic and E/N ratios for highly selective threat compound detection with a compact and cost-effective quadrupole-based PTR-MS instrument. Furthermore, using chloroacetophenone (tear gas), we demonstrated that this instrument's response is highly linear in the concentration range of typical Acute Exposure Guideline Levels (AEGLs). On the basis of the presented results it is possible to develop a compact and cost-effective PTR-QMS instrument that monitors air supply systems and triggers an alarm as soon as the presence of a threat agent is detected. We hope that this real-time surveillance device will help to seriously improve safety and security in environments vulnerable to terrorist attacks with toxic chemicals. Copyright © 2012 John Wiley & Sons, Ltd.

Exploring sources of biogenic secondary organic aerosol compounds using chemical analysis and the FLEXPART model

Directory of Open Access Journals (Sweden)

J. Martinsson

2017-09-01

Full Text Available Molecular tracers in secondary organic aerosols (SOAs can provide information on origin of SOA, as well as regional scale processes involved in their formation. In this study 9 carboxylic acids, 11 organosulfates (OSs and 2 nitrooxy organosulfates (NOSs were determined in daily aerosol particle filter samples from Vavihill measurement station in southern Sweden during June and July 2012. Several of the observed compounds are photo-oxidation products from biogenic volatile organic compounds (BVOCs. Highest average mass concentrations were observed for carboxylic acids derived from fatty acids and monoterpenes (12. 3 ± 15. 6 and 13. 8 ± 11. 6 ng m−3, respectively. The FLEXPART model was used to link nine specific surface types to single measured compounds. It was found that the surface category sea and ocean was dominating the air mass exposure (56 % but contributed to low mass concentration of observed chemical compounds. A principal component (PC analysis identified four components, where the one with highest explanatory power (49 % displayed clear impact of coniferous forest on measured mass concentration of a majority of the compounds. The three remaining PCs were more difficult to interpret, although azelaic, suberic, and pimelic acid were closely related to each other but not to any clear surface category. Hence, future studies should aim to deduce the biogenic sources and surface category of these compounds. This study bridges micro-level chemical speciation to air mass surface exposure at the macro level.

ANALYSIS OF CHEMICAL COMPOUNDS DISTINGUISHER FOR AGARWOOD QUALITIES

Directory of Open Access Journals (Sweden)

Gunawan Trisandi Pasaribu

2015-04-01

Full Text Available Gaharu (Agarwood is described as a fragrant-smelling wood that is usually derived from the trunk of the genus Aquilaria and Gyrinops (both of the family Thymelaeaceae, which have been infected by a particular disease. Based on Indonesian National Standard, agarwood can be classified into various grades, i.e. gubal gaharu, kemedangan and serbuk gaharu. The grading system is based on the color, weight and odor. It seems that such a grading is too subjective for agarwood classification. Therefore, to minimize the subjectivity, more objective agarwood grading is required, which incorporates its chemical composition and resin content. This research was conducted focusing on the analysis of the particular grade of agarwood originating from West Sumatra. The different types of agarwood qualities are: kemedangan C, teri C, kacangan C and super AB. Initially, the obtained agarwood samples were grounded to powder, extracted on a Soxhlet extractor using various organic solvents (i.e. n-hexane, acetone, and methanol. The agarwood-acetone extracts were analyzed using GC-MS to determine its chemical composition. The results showed a positive, linier relationship in which the resin yield increased with the increase in agarwood quality grades. GC-MS analysis revealed that several sesquiterpene groups can be found in kemedangan C, teri C, kacangan C and super AB qualities. It is interesting that aromadendrene could be identified or found in all agarwood quality grades. Therefore, it is presumed that the aromadendrene compounds can act as an effective chemical distinguisher for agarwood, whereby the greater the aromadendrene content, the better is the agarwood grade.

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

DEFF Research Database (Denmark)

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

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...... is the best available technology for chemical monitoring of nonpolar organic compounds. Key issues to be addressed by scientists and environmental managers are outlined....... and shortcomings of passive sampling are assessed for water, sediments, and biota. Passive water sampling is a suitable technique for measuring concentrations of freely dissolved compounds. This method yields results that are incompatible with the EU's quality standard definition in terms of total concentrations...

Radiation synthesis of materials and compounds

CERN Document Server

Kharisov, Boris Ildusovich; Ortiz Méndez, Ubaldo

2013-01-01

Researchers and engineers working in nuclear laboratories, nuclear electric plants, and elsewhere in the radiochemical industries need a comprehensive handbook describing all possible radiation-chemistry interactions between irradiation and materials, the preparation of materials under distinct radiation types, the possibility of damage of materials under irradiation, and more. Radiation nanotechnology is still practically an undeveloped field, except for some achievements in the fabrication of metallic nanoparticles under ionizing flows. Radiation Synthesis of Materials and Compounds presents the state of the art of the synthesis of materials, composites, and chemical compounds, and describes methods based on the use of ionizing radiation. It is devoted to the preparation of various types of materials (including nanomaterials) and chemical compounds using ionizing radiation (alpha particles, beta particles, gamma rays, x-rays, and neutron, proton, and ion beams). The book presents contributions from leaders ...

Linking algal growth inhibition to chemical activity

DEFF Research Database (Denmark)

Schmidt, Stine N.; Mayer, Philipp

Unitless chemical activity, expressing the energetic level of a compound relative to its energetic level in pure liquid [0-1], has proven useful to quantify the effective exposure to hydrophobic organic compounds through both aerial and aqueous media. Several studies have linked toxicity to chemi......Unitless chemical activity, expressing the energetic level of a compound relative to its energetic level in pure liquid [0-1], has proven useful to quantify the effective exposure to hydrophobic organic compounds through both aerial and aqueous media. Several studies have linked toxicity...... to chemical activity, as opposed to e.g. the total concentration. Baseline toxicity (narcosis) for neutral hydrophobic organic compounds has been shown to initiate in the narrow chemical activity range of 0.01 to 0.1. This presentation focuses on linking algal growth inhibition to chemical activity......-polar liquids were applied to challenge the chemical activity range for baseline toxicity. For each compound, the effective activity (Ea50) was estimated as the ratio of the effective concentration (EC50) and water solubility. Of these ratios, 90% were within the expected chemical activity range of 0.01 to 0...

Enhanced formulations for neutralization of chemical, biological and industrial toxants

Science.gov (United States)

Tucker, Mark D [Albuqueque, NM

2008-06-24

An enhanced formulation and method of making that neutralizes the adverse health effects of both chemical and biological compounds, especially chemical warfare (CW) and biological warfare (BW) agents, and toxic industrial chemicals. The enhanced formulation according to the present invention is non-toxic and non-corrosive and can be delivered by a variety of means and in different phases. The formulation provides solubilizing compounds that serve to effectively render the chemical and biological compounds, particularly CW and BW compounds, susceptible to attack, and at least one reactive compound that serves to attack (and detoxify or kill) the compound. The formulation includes at least one solubilizing agent, a reactive compound, a bleaching activator and water.

Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis.

Directory of Open Access Journals (Sweden)

Somchai Rice

Full Text Available Recent U.S. legislation permitting recreational use of marijuana in certain states brings the use of marijuana odor as probable cause for search and seizure to the forefront of forensic science, once again. This study showed the use of solid-phase microextraction with multidimensional gas chromatography--mass spectrometry and simultaneous human olfaction to characterize the total aroma of marijuana. The application of odor activity analysis offers an explanation as to why high volatile chemical concentration does not equate to most potent odor impact of a certain compound. This suggests that more attention should be focused on highly odorous compounds typically present in low concentrations, such as nonanal, decanol, o-cymene, benzaldehyde, which have more potent odor impact than previously reported marijuana headspace volatiles.

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)

Ballestero Martinez, Ernesto

2014-01-01

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-Me 3 C 6 H 2 ) 2 } - ], L'Ge (4-NHPy) [2], L'Ge (2-NHPy) [3] and LGe(2-NHPy) [4, L = {HC (CMeN-2,6- i Pr 2 C 6 H 3 ) 2 ] - ] are presented, the chemical and structural composition was determined by using techniques such as nuclear magnetic resonance ( 1 H, 13 C), 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 (GeN x ). 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) L G eCl [5, L' = HC{(CMe) (N-2,6-Me 2 C 6 H 3 )} 2 - ] is reported

Estimating chemical footprint: Contamination with mercury and its compounds

DEFF Research Database (Denmark)

Tarasova, Natalia; Makarova, Anna; Fantke, Peter

2018-01-01

-SETAC scientific consensus model USEtox, which is recommended for and widely applied in life cycle impact assessment. Our approach was tested using the example of mercury, which has been shown to be a hazardous pollutant at regional and global scales. Results show that the main contribution to the overall chemical......Chemical pollution is a problem of global importance. However, there are currently no agreed approaches for integrated environmental impact assessment (EIA) of chemical effects at global scale. We present a new systems-based approach to EIA of chemicals. Our methodology considers propagation...... of chemical pollutants in the environment, in conjunction with the approach followed in the Russian regulatory system. To estimate chemical footprints related to environmental contamination by potentially toxic substances, measured environmental concentrations were combined with results from the UNEP...

The impact of the fuel chemical composition on volatile organic compounds emitted by an in-service aircraft gas turbine engine

Science.gov (United States)

Setyan, A.; Kuo, Y. Y.; Brem, B.; Durdina, L.; Gerecke, A. C.; Heeb, N. V.; Haag, R.; Wang, J.

2017-12-01

Aircraft emissions received increased attention recently because of the steady growth of aviation transport in the last decades. Aircraft engines substantially contribute to emissions of particulate matter and gaseous pollutants in the upper and lower troposphere. Among all the pollutants emitted by aircrafts, volatile organic compounds (VOCs) are particularly important because they are mainly emitted at ground level, posing a serious health risk for people living or working near airports. A series of measurements was performed at the aircraft engine testing facility of SR Technics (Zürich airport, Switzerland). Exhausts from an in-service turbofan engine were sampled at the engine exit plane by a multi-point sampling probe. A wide range of instruments was connected to the common sampling line to determine physico-chemical characteristics of non-volatile particulate matter and gaseous pollutants. Conventional Jet A-1 fuel was used as the base fuel, and measurements were performed with the base fuel doped with two different mixtures of aromatic compounds (Solvesso 150 and naphthalene-depleted Solvesso 150) and an alternative fuel (hydro-processed esters and fatty acids [HEFA] jet fuel). During this presentation, we will show results obtained for VOCs. These compounds were sampled with 3 different adsorbing cartridges, and analyzed by thermal desorption gas chromatography/mass spectrometry (TD-GC/MS, for Tenax TA and Carboxen 569) and by ultra-performance liquid chromatography/ mass spectrometry (UPLC/MS, for DNPH). The total VOC concentration was also measured with a flame ionization detector (FID). In addition, fuel samples were also analyzed by GC/MS, and their chemical compositions were compared to the VOCs emitted via engine exhaust. Total VOCs concentrations were highest at ground idle (>200 ppm C at 4-7% thrust), and substantially lower at high thrust (engine were mainly constituted of alkanes, oxygenated compounds, and aromatics. More than 50 % of the

[Measurement of Chemical Compounds in Indoor and Outdoor Air in Chiba City Using Diffusive Sampling Devices].

Science.gov (United States)

Sakamoto, Hironari; Uchiyama, Shigehisa; Kihara, Akiko; Tsutake, Toyoshige; Bekki, Kanae; Inaba, Yohei; Nakagome, Hideki; Kunugita, Naoki

2015-01-01

Indoor air quality (IAQ) is a major concern, because people on average spend the vast majority of their time indoors and they are repeatedly exposed to indoor air pollutants. In this study, to assess indoor air quality in Chiba City, gaseous chemical compounds were surveyed using four types of diffusive sampler. Gaseous chemical compounds such as carbonyls, volatile organic compounds (VOC), acid gases, basic gases, and ozone were measured in indoor and outdoor air of 50 houses throughout Chiba City in winter and summer. Four types of diffusive sampler were used in this study: DSD-BPE/DNPH packed with 2,4-dinitrophenyl hydrazine and trans-1,2-bis(2-pyridyl)ethylene-coated silica for ozone and carbonyls; VOC-SD packed with Carboxen 564 particles for volatile organic compounds; DSD-TEA packed with triethanolamine-impregnated silica for acid gases; and DSD-NH3 packed with phosphoric acid-impregnated silica for basic gases. Almost all compounds in indoor air were detected at higher concentrations in summer than in winter. However, the nitrogen dioxide concentration in indoor air particularly increased only in winter, which well correlated with the formic acid concentration (correlation coefficient=0.974). The compound with the highest concentrations in indoor air was p-dichlorobenzene, with recorded levels of 13,000 μg m(-3) in summer and 1,100 μg m(-3) in winter in indoor air. p-Dichlorobenzene in summer and nitrogen dioxide in winter are detected at markedly high concentrations. Pollution control and continuous monitoring of IAQ are indispensable for human health.

Chemical composition and seasonal variations in the amount of secondary compounds in Gentiana lutea leaves and flowers.

Science.gov (United States)

Menković, N; Savikin-Fodulović, K; Savin, K

2000-03-01

The chemical investigation of MeOH extracts of Gentiana lutea leaves and flowers showed that xanthones were one of the dominant class of compounds. Secoiridoids and flavonoids were also recorded. The amount of secondary metabolites varied depending on development stage. In the phase of flowering, leaves are rich with compounds possessing C-glycoside structures while O-glycoside structures accumulate mainly before flowering.

Cationic and Anionic Disorder in CZTSSe Kesterite Compounds: A Chemical Crystallography Study.

Science.gov (United States)

Bais, Pierre; Caldes, Maria Teresa; Paris, Michaël; Guillot-Deudon, Catherine; Fertey, Pierre; Domengès, Bernadette; Lafond, Alain

2017-10-02

The cationic and anionic disorder in the Cu 2 ZnSnSe 4 -Cu 2 ZnSnS 4 (CZTSe-CZTS) system has been investigated through a chemical crystallography approach including X-ray diffraction (in conventional and resonant setup), 119 Sn and 77 Se NMR spectroscopy, and high-resolution transmission electron microscopy (HRTEM) techniques. Single-crystal XRD analysis demonstrates that the studied compounds behave as a solid solution with the kesterite crystal structure in the whole S/(S + Se) composition range. As previously reported for pure sulfide and pure selenide compounds, the 119 Sn NMR spectroscopy study gives clear evidence that the level of Cu/Zn disorder in mixed S/Se compounds depends on the thermal history of the samples (slow cooled or quenched). This conclusion is also supported by the investigation of the 77 Se NMR spectra. The resonant single-crystal XRD technique shows that regardless of the duration of annealing step below the order-disorder critical temperature the ordering is not a long-range phenomenon. Finally, for the very first time, HREM images of pure selenide and mixed S/Se crystals clearly show that these compounds have different microstructures. Indeed, only the mixed S/Se compound exhibits a mosaic-type contrast which could be the sign of short-range anionic order. Calculated images corroborate that HRTEM contrast is highly dependent on the nature of the anion as well as on the local anionic order.

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

KAUST Repository

Soufan, Othman M.

2016-11-23

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

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.

A SAW-Based Chemical Sensor for Detecting Sulfur-Containing Organophosphorus Compounds Using a Two-Step Self-Assembly and Molecular Imprinting Technology

Directory of Open Access Journals (Sweden)

Yong Pan

2014-05-01

Full Text Available This paper presents a new effective approach for the sensitive film deposition of surface acoustic wave (SAW chemical sensors for detecting organophosphorus compounds such as O-ethyl-S-2-diisopropylaminoethyl methylphosphonothiolate (VX containing sulfur at extremely low concentrations. To improve the adsorptive efficiency, a two-step technology is proposed for the sensitive film preparation on the SAW delay line utilizing gold electrodes. First, mono[6-deoxy-6-[(mercaptodecamethylenethio

The Lattice Compatibility Theory LCT: Physical and Chemical Arguments from the Growth Behavior of Doped Compounds in terms of Bandgap Distortion and Magnetic Effects

Directory of Open Access Journals (Sweden)

K. Boubaker

2013-01-01

Full Text Available Physical and chemical arguments for the recently discussed materials-related Lattice Compatibility Theory are presented. The discussed arguments are based on some differences of Mn ions incorporation kinetics inside some compounds. These differences have been evaluated and quantified in terms of alteration of bandgap edges, magnetic patterns, and Faraday effect.

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

Directory of Open Access Journals (Sweden)

Pejić Nataša D.

2012-01-01

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

Systems analysis of past, present, and future chemical terrorism scenarios.

Energy Technology Data Exchange (ETDEWEB)

Hoette, Trisha Marie

2012-03-01

Throughout history, as new chemical threats arose, strategies for the defense against chemical attacks have also evolved. As a part of an Early Career Laboratory Directed Research and Development project, a systems analysis of past, present, and future chemical terrorism scenarios was performed to understand how the chemical threats and attack strategies change over time. For the analysis, the difficulty in executing chemical attack was evaluated within a framework of three major scenario elements. First, historical examples of chemical terrorism were examined to determine how the use of chemical threats, versus other weapons, contributed to the successful execution of the attack. Using the same framework, the future of chemical terrorism was assessed with respect to the impact of globalization and new technologies. Finally, the efficacy of the current defenses against contemporary chemical terrorism was considered briefly. The results of this analysis justify the need for continued diligence in chemical defense.

Survey of chemical compounds tested in vitro against rumen protozoa for possible control of bloat.

Science.gov (United States)

Willard, F L; Kodras, R

1967-09-01

Over 170 chemical agents were screened for antiprotozoal action in bovine ruminal fluid. Compounds were tested at 0.1 and 0.05% concentrations. Tested compounds included inorganic compounds, antibiotics, biocides, neuromuscular agents, arsenicals, plant and animal hormones, antimalarials, surface-active agents, anthelmintics, and many others. The most active compounds were cupric sulfate, nickel sulfate, nitrofurazone, hydrogen peroxide, dodecyl sodium sulfate, pelargonic acid, iodoacetic acid, 1-diethylaminoethylamino-4-methylthiaxanthrone, sodium arsanilate, sodium arsenate, bismuth glycolyl arsanilate, 1-beta-hydroxyethyl-2-methyl-5-nitroimidazole, and p-nitroaniline. Copper ion was not particularly effective against entodinia; nickel ion had no effect on holotrichs. Hydrogen peroxide and iodoacetic acid were effective at a concentration of 0.005%. Anionic surface-active agents were very effective, especially long-chain sulfates and phosphates. These antiprotozoal agents warrant further in vivo studies for possible use in treating or curing bloat in ruminants.

Chemical compounds of the foraging recruitment pheromone in bumblebees

Science.gov (United States)

Granero, Angeles Mena; Sanz, José M. Guerra; Gonzalez, Francisco J. Egea; Vidal, José L. Martinez; Dornhaus, Anna; Ghani, Junaid; Serrano, Ana Roldán; Chittka, Lars

2005-08-01

When the frenzied and irregular food-recruitment dances of bumblebees were first discovered, it was thought that they might represent an evolutionary prototype to the honeybee waggle dance. It later emerged that the primary function of the bumblebee dance was the distribution of an alerting pheromone. Here, we identify the chemical compounds of the bumblebee recruitment pheromone and their behaviour effects. The presence of two monoterpenes and one sesquiterpene (eucalyptol, ocimene and farnesol) in the nest airspace and in the tergal glands increases strongly during foraging. Of these, eucalyptol has the strongest recruitment effect when a bee nest is experimentally exposed to it. Since honeybees use terpenes for marking food sources rather than recruiting foragers inside the nest, this suggests independent evolutionary roots of food recruitment in these two groups of bees.

Predicting Vapour Pressures of Organic Compounds from Their Chemical Structure for Classification According to the VOCDirective and Risk Assessment in General

Directory of Open Access Journals (Sweden)

Frands Nielsen

2001-03-01

Full Text Available The use of organic compounds in the European Union will in the future be regulated in accordance with the Council Directive 1999/13/EC of 11 March 1999 [1]. In this directive, any organic compound is considered to be a volatile organic compound (VOC if it has a vapour pressure of 10 Pa or more at 20oC, or has a corresponding volatility under the particular condition of use. Introduction of such a limit will sometimes create problems, because vapour pressures cannot be determined with an infinite accuracy. Published data on vapour pressures for a true VOC will sometimes be found to be below 10 Pa and vice versa. When the same limit was introduced in the USA, a considerable amount of time and money were spent in vain on comparing incommensurable data [2]. In this paper, a model is presented for prediction of the vapour pressures of VOCs at 20oC from their chemical (UNIFAC structure. The model is implemented in a computer program, named P_PREDICT, which has larger prediction power close to 10 Pa at 20oC than the other models tested. The main advantage of the model, however, is that no experimental data, which will introduce uncertainty in the predictions, is needed. Classification using P_PREDICT, which only predicts one value for a given UNIFAC structure, is proposed. Organic compounds, which can be described by the UNIFAC groups in the present version of P_PREDICT, therefore, can be classified unambiguously as either VOCs or non-VOCs. Most people, including the present authors, feel uneasy about prioritising precision above accuracy. Modelling vapour pressures, however, could save a lot of money and the errors introduced are not large enough to have any substantial adverse effects for neither human beings nor the environment. A method for calculating vapour pressures at other temperatures than 20oC is tested with a dubious result. This method is used for EU risk assessment of new and existing chemicals.

Chemical decontamination. I. Dephosphorylation of organophosphorus compounds; Decontamination chimique. I. Dephosphorylation des composes organophosphores

Energy Technology Data Exchange (ETDEWEB)

Segues, B.; Perez, E.; Rico-Lattes, I.; Riviere, M.; Lattes, A. [Toulouse-3 Univ., 31 (France)

1996-12-31

This work describes investigations of methods for the destruction of wastes containing toxic phosphorus esters due to the use of pesticides or chemical weapons. Compounds are destroyed by basic hydrolysis in various structured media (micellar catalysis) in the presence and absence of additives, in both water and mixed micellar media. Different methods are compared and evaluated 40 refs.

Analysis of air-, moisture- and solvent-sensitive chemical compounds by mass spectrometry using an inert atmospheric pressure solids analysis probe.

Science.gov (United States)

Mosely, Jackie A; Stokes, Peter; Parker, David; Dyer, Philip W; Messinis, Antonis M

2018-02-01

A novel method has been developed that enables chemical compounds to be transferred from an inert atmosphere glove box and into the atmospheric pressure ion source of a mass spectrometer whilst retaining a controlled chemical environment. This innovative method is simple and cheap to implement on some commercially available mass spectrometers. We have termed this approach inert atmospheric pressure solids analysis probe ( iASAP) and demonstrate the benefit of this methodology for two air-/moisture-sensitive chemical compounds whose characterisation by mass spectrometry is now possible and easily achieved. The simplicity of the design means that moving between iASAP and standard ASAP is straightforward and quick, providing a highly flexible platform with rapid sample turnaround.

Mechanisms of gas phase decomposition of C-nitro compounds from quantum chemical data

International Nuclear Information System (INIS)

Khrapkovskii, Grigorii M; Shamov, Alexander G; Nikolaeva, E V; Chachkov, D V

2009-01-01

Data on the mechanisms of gas-phase monomolecular decomposition of nitroalkanes, nitroalkenes and nitroarenes obtained using modern quantum chemical methods are described systematically. The attention is focused on the discussion of multistage decomposition of nitro compounds to elementary experimentally observed products. Characteristic features of competition of different mechanisms and the effect of molecular structure on the change in the Arrhenius parameters of the primary reaction step are considered.

Mechanisms of gas phase decomposition of C-nitro compounds from quantum chemical data

Energy Technology Data Exchange (ETDEWEB)

Khrapkovskii, Grigorii M; Shamov, Alexander G; Nikolaeva, E V; Chachkov, D V [Kazan State Technological University, Kazan (Russian Federation)

2009-10-31

Data on the mechanisms of gas-phase monomolecular decomposition of nitroalkanes, nitroalkenes and nitroarenes obtained using modern quantum chemical methods are described systematically. The attention is focused on the discussion of multistage decomposition of nitro compounds to elementary experimentally observed products. Characteristic features of competition of different mechanisms and the effect of molecular structure on the change in the Arrhenius parameters of the primary reaction step are considered.

Organic electronic devices using phthalimide compounds

Science.gov (United States)

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.

EFFECT OF REMOVING OLEORESIN WITH VARIOUS CHEMICAL COMPOUNDS ON PHYSICAL AND MECHANICAL PROPERTIES OF KERUING WOOD (DIPTEROCARPUS SPP.

Directory of Open Access Journals (Sweden)

Bambang Wiyono

2007-03-01

Full Text Available Keruing  (Dipterocarpus spp.  was  the  second  important  wood  export of   Indonesia. Unfortunately, this wood contains oleoresin that hinders its utilization. Currently, the method used to remove oleoresin from keruing is by soaking it into bollied sodium salt solution. Result of  this method is unsatisfactory because the residual heavy oleoresin might still appear on the wood surface. The study was conducted to determine suitable chemical compounds for removing oleoresin from keruing, and the effects on physical and mechanical properties of the wood. Four types of chemical compounds were tested, i.e. sodium chloride, oxalic acid, sulfuric acid, and nitric acid, each at the concentrations of  0.5 percent, 1.0 percent, and 1.5 percent. Wood samples were soaked in the boiling solution at different concentration level for seven hours. When the solution cooled down, the oleoresin exudated out of  the wood samples was separated. The oleoresin was weighed for recovery determination after air dried, and the wood samples were cut into smaller-sized specimens for the physical and mechanical testing (MOE, MOR, compression parallel to grain, hardness and density. Results showed that sulfuric acid was the best chemical compound for removing oleoresin, and the higher the concentration the greater the oleoresin recovery. The second best chemical compound was nitric acid at an optimum concentration of one percent. The soaking of keruing in sulfuric acid and oxalic acid solution resulted in paler wood color compare with the untreated wood sample. Nitric acid solutions caused the color of the wood surface to turn into yellow brownish. The physical and mechanical properties (MOE, MOR, compression parallel to grain, hardness and density of the oleoresin-removed keruing were slightly lower than the untreated (control samples.

Pollen source effects on growth of kernel structures and embryo chemical compounds in maize.

Science.gov (United States)

Tanaka, W; Mantese, A I; Maddonni, G A

2009-08-01

Previous studies have reported effects of pollen source on the oil concentration of maize (Zea mays) kernels through modifications to both the embryo/kernel ratio and embryo oil concentration. The present study expands upon previous analyses by addressing pollen source effects on the growth of kernel structures (i.e. pericarp, endosperm and embryo), allocation of embryo chemical constituents (i.e. oil, protein, starch and soluble sugars), and the anatomy and histology of the embryos. Maize kernels with different oil concentration were obtained from pollinations with two parental genotypes of contrasting oil concentration. The dynamics of the growth of kernel structures and allocation of embryo chemical constituents were analysed during the post-flowering period. Mature kernels were dissected to study the anatomy (embryonic axis and scutellum) and histology [cell number and cell size of the scutellums, presence of sub-cellular structures in scutellum tissue (starch granules, oil and protein bodies)] of the embryos. Plants of all crosses exhibited a similar kernel number and kernel weight. Pollen source modified neither the growth period of kernel structures, nor pericarp growth rate. By contrast, pollen source determined a trade-off between embryo and endosperm growth rates, which impacted on the embryo/kernel ratio of mature kernels. Modifications to the embryo size were mediated by scutellum cell number. Pollen source also affected (P embryo chemical compounds. Negative correlations among embryo oil concentration and those of starch (r = 0.98, P embryos with low oil concentration had an increased (P embryo/kernel ratio and allocation of embryo chemicals seems to be related to the early established sink strength (i.e. sink size and sink activity) of the embryos.

Dependence of the extraction capacity of neutral bidentate organophosphorus compounds on their structure: a quantum chemical study

International Nuclear Information System (INIS)

Sudarushkin, S.K.; Morgalyuk, V.P.; Tananaev, I.G.; Gribov, L.A.; Myasoedov, B.F.

2006-01-01

Correlations between the extraction capacities and molecular structures of organic phosphorus compounds (reagents for extraction of transplutonium elements from spent nuclear fuel) were studied using a quantum chemical approach. The results of calculations are in qualitative agreement with experimental data. The approach proposed can be used for analysis of the extraction properties of all classes of organic phosphorus compounds and also for prediction of the most efficient organic phosphorus extractants with preset properties [ru

Occurrence, production, and export of lipophilic compounds by hydrocarbonoclastic marine bacteria and their potential use to produce bulk chemicals from hydrocarbons.

Science.gov (United States)

Manilla-Pérez, Efraín; Lange, Alvin Brian; Hetzler, Stephan; Steinbüchel, Alexander

2010-05-01

Petroleum (or crude oil) is a complex mixture of hydrocarbons. Annually, millions of tons of crude petroleum oil enter the marine environment from either natural or anthropogenic sources. Hydrocarbon-degrading bacteria (HDB) are able to assimilate and metabolize hydrocarbons present in petroleum. Crude oil pollution constitutes a temporary condition of carbon excess coupled to a limited availability of nitrogen that prompts marine oil-degrading bacteria to accumulate storage compounds. Storage lipid compounds such as polyhydroxyalkanoates (PHAs), triacylglycerols (TAGs), or wax esters (WEs) constitute the main accumulated lipophilic substances by bacteria under such unbalanced growth conditions. The importance of these compounds as end-products or precursors to produce interesting biotechnologically relevant chemicals has already been recognized. In this review, we analyze the occurrence and accumulation of lipid storage in marine hydrocarbonoclastic bacteria. We further discuss briefly the production and export of lipophilic compounds by bacteria belonging to the Alcanivorax genus, which became a model strain of an unusual group of obligate hydrocarbonoclastic bacteria (OHCB) and discuss the possibility to produce neutral lipids using A. borkumensis SK2.

Emission and chemistry of organic compounds from biomass burning: measurements from an iodide time-of-flight chemical ionization mass spectrometer (I- ToF-CIMS) during the FIREX FireLab 2016 intensive

Science.gov (United States)

Yuan, B.; Krechmer, J. E.; Warneke, C.; Coggon, M.; Koss, A.; Lim, C. Y.; Selimovic, V.; Gilman, J.; Lerner, B. M.; Stark, H.; Kang, H.; Jimenez, J. L.; Yokelson, R. J.; Liggio, J.; Roberts, J. M.; Kroll, J. H.; De Gouw, J. A.

2017-12-01

Biomass burning can emit large amounts of many different organic compounds to the atmosphere. The emission strengths of these emitted organic compounds and their subsequent atmospheric chemistry are not well known. In this study, we deployed a time-of-flight chemical ionization mass spectrometer using iodide as reagent ions (Iodide ToF-CIMS) to measure direct emissions of organic compounds during the FIREX laboratory 2016 intensive in the USDA Fire Sciences Lab in Missoula, MT. An interpretation of the I­- TOF-CIMS mass spectra from biomass burning emissions will be presented. The dependence of the emissions of selected organic compounds with fuel types, combustion efficiency and fuel chemical compositions will be discussed. The I- TOF-CIMS also measured aged biomass burning smoke from a small smog chamber and an oxidative flow reactor (OFR). The I- TOF-CIMS consistently observed much higher signals of highly oxygenated organic compounds in the aged biomass burning smoke than in fresh emissions, indicative of strong secondary formation of these organic compounds in biomass burning plumes.

Compounds in food packaging materials - toxicological profiling of knowns and unknowns

DEFF Research Database (Denmark)

Rosenmai, Anna Kjerstine

compounds present in these materials. Specific focus was placed on in vitroendpoints assessing endocrine activity. BPA, five BPA analogues, and 19 fluorinated substances including fluorochemical containing technical mixtures (TMs) were investigated. The in vitro assays included the androgen receptor (AR....... It is recommended to test more FCMs of paper and board with the strategy to obtain information on other potentially problematic compounds present in these materials. The presented data overall suggest that some compounds present in FCMs or suspected of being used can exert endocrine activities in vitro, though......Food contact materials (FCMs) are sources of food contamination and human chemical exposure. Some chemicals in these materials are known to cause adverse effects, but many are poorly characterized for their potential toxicological hazards making risk assessment a challenge. The aim of the project...

Characterization of aromatic organosulfur model compounds relevant to fossil fuels by using atmospheric pressure chemical ionization with CS2 and high-resolution tandem mass spectrometry.

Science.gov (United States)

Tang, Weijuan; Sheng, Huaming; Jin, Chunfen; Riedeman, James S; Kenttämaa, Hilkka I

2016-04-15

The chemistry of desulfurization involved in processing crude oil is greatly dependent on the forms of sulfur in the oil. Sulfur exists in different chemical bonding environments in fossil fuels, including those in thiophenes and benzothiophenes, thiols, sulfides, and disulfides. In this study, the fragmentation behavior of the molecular ions of 17 aromatic organosulfur compounds with various functionalities was systematically investigated by using high-resolution tandem mass spectrometry. Multiple-stage tandem mass spectrometric experiments were carried out using a linear quadrupole ion trap (LQIT) equipped with an atmospheric pressure chemical ionization (APCI) source. (+)APCI/CS2 was used to generate stable dominant molecular ions for all the compounds studied except for three sulfides that also showed abundant fragment ions. The LQIT coupled with an orbitrap mass spectrometer was used for elemental composition analysis, which facilitated the identification of the neutral molecules lost during fragmentation. The characteristic fragment ions generated in MS(2) and MS(3) experiments provide clues for the chemical bonding environment of sulfur atoms in the examined compounds. Upon collision-induced dissociation (CID), the molecular ions can lose the sulfur atom in a variety of ways, including as S (32 Da), HS(•) (33 Da), H2 S (34 Da), CS (44 Da), (•) CHS (45 Da) and CH2 S (46 Da). These neutral fragments are not only indicative of the presence of sulfur, but also of the type of sulfur present in the compound. Generally, losses of HS(•) and H2 S were found to be associated with compounds containing saturated sulfur functionalities, while losses of S, CS and (•) CHS were more common for heteroaromatic sulfur compounds. High-resolution tandem mass spectrometry with APCI/CS2 ionization is a viable approach to determining the types of organosulfur compounds. It can potentially be applied to analysis of complex mixtures, which is beneficial to improving the

Pluto's Nonvolatile Chemical Compounds

Science.gov (United States)

Grundy, William M.; Binzel, Richard; Cook, Jason C.; Cruikshank, Dale P.; Dalle Ore, Cristina M.; Earle, Alissa M.; Ennico, Kimberly; Jennings, Donald; Howett, Carly; Kaiser, Ralf-Ingo; Linscott, Ivan; Lunsford, A. W.; Olkin, Catherine B.; Parker, Alex Harrison; Parker, Joel Wm.; Philippe, Sylvain; Protopapa, Silvia; Quirico, Eric; Reuter, D. C.; Schmitt, Bernard; Singer, Kelsi N.; Spencer, John R.; Stansberry, John A.; Stern, S. Alan; Tsang, Constantine; Verbiscer, Anne J.; Weaver, Harold A.; Weigle, G. E.; Young, Leslie

2016-10-01

Despite the migration of Pluto's volatile ices (N2, CO, and CH4) around the surface on seasonal timescales, the planet's non-volatile materials are not completely hidden from view. They occur in a variety of provinces formed over a wide range of timescales, including rugged mountains and chasms, the floors of mid-latitude craters, and an equatorial belt of especially dark and reddish material typified by the informally named Cthulhu Regio. NASA's New Horizons probe observed several of these regions at spatial resolutions as fine as 3 km/pixel with its LEISA imaging spectrometer, covering wavelengths from 1.25 to 2.5 microns. Various compounds that are much lighter than the tholin-like macromolecules responsible for the reddish coloration, but that are not volatile at Pluto surface temperatures such as methanol (CH3OH) and ethane (C2H6) have characteristic absorption bands within LEISA's wavelength range. This presentation will describe their geographic distributions and attempt to constrain their origins. Possibilities include an inheritance from Pluto's primordial composition (the likely source of H2O ice seen on Pluto's surface) or ongoing production from volatile precursors through photochemistry in Pluto's atmosphere or through radiolysis on Pluto's surface. New laboratory data inform the analysis.This work was supported by NASA's New Horizons project.

Xeno-estrogenic compounds in precipitation

NARCIS (Netherlands)

Peters, R.J.B.; Beeltje, H.; Delft, R.J. van

2008-01-01

The exposure to some chemicals can lead to hormone disrupting effects. Presently, much attention is focused on so-called xeno-estrogens, synthetic compounds that interact with hormone receptors causing a number of reactions that eventually lead to effects related to reproduction and development. The

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.

Chemical and catalytic effects of ion implantation

International Nuclear Information System (INIS)

Wolf, G.K.

1982-01-01

Energetic particles are used for inducing chemical reactions as well as for modifying the properties of materials with regard to their bulk and surface chemical behavior. The effects are partly caused by radiation damage or phase intermixing, partly by the chemical properties of the individual bombarding particles. In this contribution a survey of relevant applications of these techniques is presented: (1) Chemical reactions of implanted and recoil atoms and their use for syntheses, doping and labeling of compounds. (2) The formation of thin films by decomposing chemical compounds with ion beams. 3) Catalytic effects on substrates treated by sputtering or ion implantation. Recent results with nonmetallic substrates are reviewed. Mainly hydrogenation reactions at a solid/gas interface or redox reactions at an electrified solid/liquid interface are mentioned. The present status and future prospects of these kinds of investigations will be discussed. (author)

The physical and chemical characteristics of 175Yb-EDTMP labelled compound

International Nuclear Information System (INIS)

Azmairit Aziz; Marlina; Muhammad Basit Febrian

2010-01-01

Bone pain is a common complication for patient with bone metastases from breasts, prostate and lung cancers. The derivative of phosphonate groups, i.e. diphosphonate as well as poly phosphonate ligands e.g. EDTMP have high affinity in bone matrix. The labeled compound of 175 Yb-EDTMP can be used as an alternative radiopharmaceutical for bone pain palliation. The compound of 175 Yb-EDTMP can be produced by labeling of ethylenediamine tetramethylene phosphonic acid (EDTMP) with itterbium-175 ( 175 YbCl 3 ). Before 175 Yb-EDTMP is used for bone pain palliation in nuclear medicine, the compound have to be characterized to full fill the criteria of the good radiopharmaceutical. The physical and chemical characteristics of 175 Yb-EDTMP had been studied. It consists of: pH, solution clearity, the radiochemical purity that was determined by paper chromatography and paper electrophoresis techniques, electricity charge was determined by paper electrophoresis, stability, lipophilicity of 175 Yb-EDTMP was obtained by determination of octanol-water partition and the plasma binding protein was in-vitro investigated with precipitation method using 5% of trichloroacetic acid solution, and the binding to hydroxyapatite. From the experiment, it was obtained that the 175 Yb-EDTMP solution has the pH of 7, clear, the radiochemical purity of 98.66 ± 0.53%, and the negative electric charge. The compound of 175 Yb-EDTMP has lipophilicity (P) of 0.0135 ± 0.003%, the human plasma binding protein of 8.94 ± 0.66%, and the hydroxyapatite binding of 94.78 ± 2.16%. Stability evaluation indicated that 175 Yb-EDTMP solution was still stable for nine days at room temperature with the radiochemical purity more than 95% (98.62 ± 0.83%). This study expects that 175 Yb-EDTMP compound can fulfill the requirement as radiopharmaceutical for use in palliative treatment of painful bone metastases and supports the development of nuclear medicine in Indonesia. (author)

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.

Environmental Chemistry Compound Identification Using High ...

Science.gov (United States)

There is a growing need for rapid chemical screening and prioritization to inform regulatory decision-making on thousands of chemicals in the environment. We have previously used high-resolution mass spectrometry to examine household vacuum dust samples using liquid chromatography time-of-flight mass spectrometry (LC-TOF/MS). Using a combination of exact mass, isotope distribution, and isotope spacing, molecular features were matched with a list of chemical formulas from the EPA’s Distributed Structure-Searchable Toxicity (DSSTox) database. This has further developed our understanding of how openly available chemical databases, together with the appropriate searches, could be used for the purpose of compound identification. We report here on the utility of the EPA’s iCSS Chemistry Dashboard for the purpose of compound identification using searches against a database of over 720,000 chemicals. We also examine the benefits of QSAR prediction for the purpose of retention time prediction to allow for alignment of both chromatographic and mass spectral properties. This abstract does not reflect U.S. EPA policy presentation at the Eastern Analytical Symposium.

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

International Nuclear Information System (INIS)

Arditsoglou, Anastasia; Voutsa, Dimitra

2008-01-01

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

Cocktail of chemical compounds robustly promoting cell reprogramming protects liver against acute injury

Directory of Open Access Journals (Sweden)

Yuewen Tang

2017-02-01

Full Text Available Abstract Tissue damage induces cells into reprogramming-like cellular state, which contributes to tissue regeneration. However, whether factors promoting the cell reprogramming favor tissue regeneration remains elusive. Here we identified combination of small chemical compounds including drug cocktails robustly promoting in vitro cell reprogramming. We then administrated the drug cocktails to mice with acute liver injuries induced by partial hepatectomy or toxic treatment. Our results demonstrated that the drug cocktails which promoted cell reprogramming in vitro improved liver regeneration and hepatic function in vivo after acute injuries. The underlying mechanism could be that expression of pluripotent genes activated after injury is further upregulated by drug cocktails. Thus our study offers proof-of-concept evidence that cocktail of clinical compounds improving cell reprogramming favors tissue recovery after acute damages, which is an attractive strategy for regenerative purpose.

Didactic interpretation of present conception of periodic table of elements

International Nuclear Information System (INIS)

Kysel, O; Juhasz, J.

1999-01-01

In this paper authors present modern didactic interpretation of periodic table of elements based on the electron structure of valent sphere of atoms which are classified into periods and groups. The accent is puttied on the nature of valent sphere and on the energy of electrons in this sphere (ionization potential) and their space distribution. These values are cardinal for character of chemical bonds in compounds and multiformity of structure of compounds. In this contribution new knowledge about electron structure of heavy atoms (relativistic effects of inner electrons on valent electrons) and properties of chemical compounds with unique using (high temperature superconductors, chemical substances for lasers and optoelectronic fibers and others). Using of uranium and plutonium in energetics is discussed

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)

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.

The environmental behavior and chemical fate of energetic compounds (TNT, RDX, tetryl) in soil and plant systems

International Nuclear Information System (INIS)

Cataldo, D.A.; Harvey, S.D.; Fellows, R.J.

1993-06-01

Munitions materials can accumulate or cycle in terrestrial environs at production and manufacturing facilities and thus pose potential heath and environmental concerns. To address questions related to food chain accumulation, the environmental behavior of energetic compounds (2,4,6-trinitrotoluene,TNT; hexahydro-1,3,5-trinitro-1,3,5-triazine, RDX; 2,4,6-trinitrophenylmethylnitramine, tetryl) was evaluated. Emphasis was placed on determining the potential for soil/plant transfer of munitions residues, translocation and distribution within the plant, the extent to which compounds were metabolized following accumulation, and the chemical nature and form of accumulated residues. Both TNT and tetryl undergo extensive chemical transformation in soil, forming aminodinitrotoluene isomers and N-methyl-2,4,6-trinitroaniline residues, respectively, along with a series of unknowns. After 60 days, only 30% of the amended TNT and 8% of the amended tetryl remained unchanged in the soil. In contrast, 78% of the soil-amended RDX remained unchanged after 60 days. After 60 days, plants grown in soils containing 10 ppm residues contained from 5 μg TNT/g to 600 μg RDX/G fresh wt. tissue. TNT and tetryl residues were primarily accumulated in roots (75%), while RDX was concentrated in leaves and seed. The principal transport form for TNT (root to shoot) was an acid labile conjugate of aminodinitrotoluene; RDX was transported unchanged. On accumulation in roots and leaves, highly polar and non-extractable TNT metabolites dominated, with the aminodinitrotoluene isomers accounting for less than 20% of the residues present. Only a few percent were present as the parent TNT. RDX was partitioned similarly to TNT, with 8 to 30% of the RDX appearing as polar metabolites, 20--50% as parent RDX, and the balance as non-extractable residues. Tetryl was metabolized to N-methyl-2,4,6-trinitroaniline and a variety of polar metabolites

Temporal Compounding of Heat Waves in the Present and Projected Future

Science.gov (United States)

Baldwin, J. W.; Dessy, J.; Vecchi, G. A.; Oppenheimer, M.

2017-12-01

The hazard of heat waves is projected to increase significantly with global warming, motivating much recent research characterizing various aspects of these extreme events. One less examined aspect of heat waves is their temporal structure. Here we first modify existing heat wave duration definitions to flexibly account for a variety of possible heat wave temporal structures (sequences of hot and cooler days). We then examine past heat waves associated with high mortality using observational reanalysis data, and note that many past heat waves might be better described as series of hot days compounded together with short breaks of cooler days in between. We employ Geophysical Fluid Dynamics Laboratory (GFDL) global climate model (GCM) simulations to compare the frequency of these compound heat waves in the present and projected future with higher levels of atmospheric carbon dioxide. Our results indicate that temporally compound heatwaves will constitute a greater proportion of heat wave risk with global warming. Via examining synthetic autoregressive model data, we propose that this phenomenon is expected when shifting the mean of a time series with some memory and noise. Notably, an increased proportion of compound events implies that vulnerability from prior hot days will play an increasingly large role in heat wave risk, with possible implications for both heat wave-related policy and preparedness.

Active compounds from cyanobacteria and microalgae: properties and potential applications in biomedicine

Directory of Open Access Journals (Sweden)

Alexey Llopiz

2016-05-01

Full Text Available Cyanobacteria and microalgae are source of many chemicals substances with potential applications on biopharmaceutical industry. Many structures have been characterized in these organism, such as: peptides, proteins, carbohydrates, terpenoids, polyinsatured fatty acids, flavonoids, phenolic compounds, vitamins, porfirins and other organic substances. Chemicals structures of isolated compounds are diverse and it depends of microalgae habitats. Pharmacological activities located in microalgae are bactericides, immunomodulatory, antioxidants, cytoprotective, fungicides and antivirals. These properties may possible the potential treatment of many diseases including autoimmunes disorders, tumoral, and infectious process. In this review are presented and discussed some elements associated to chemical structure and biological activities around of compounds with potential uses as biopharmaceuticals.

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.

Chemical interaction in resistors based on lead ruthenite with additions of niobium(5) oxide compounds

International Nuclear Information System (INIS)

Lozinskij, N.S.; Shevtsova, N.A.; Gruba, A.I.; Volkov, V.I.

1986-01-01

The method of X-ray phase analysis was used to study chemical interaction in isothermal cross-section of Pb 2 RU 2 O 6 -Nb 2 O 5 , Rbsub(2)Rusub(2)Osub(6)-NbWOsub(5.5) and Rb 2 Ru 2 O 6 -Pb 2 Nb 2 O 7 systems at 850 deg C as well as in models of real ruthenium resistors. Chemical interaction is stated to take place in systems with niobium (5) oxide and NbWOsub(5.5). Niobium (5) and tungsten (6) displace ruthenium (4) from its compounds with formation of their lead salts. Similar chemical interactions between current-carrying phase of the resistor and modifiers representing niobium-containing take place in models of components of the studied systems take place in models of resistors

Composition of atmospheric precipitation. I. Nitrogen compounds

Energy Technology Data Exchange (ETDEWEB)

Eriksson, E

1952-01-01

The purpose of this paper is to present a survey of published data on chemical analysis of atmospheric precipitation to discuss different cycles proposed for inorganic compounds in atmospheric precipitation and, finally, to assess the importance of these compounds from different points of view. Investigations of rainwater with a view to determine atmospheric pollution in industrial areas are mentioned incidentally but no results are detailed.

Study of kinetics and mechanism of diazo compound reactions using nuclear chemical polarization

International Nuclear Information System (INIS)

Gragerov, I.P.; Levit, A.F.; Kiprianova, L.A.; Buchachenko, A.L.; Sterleva, T.G.

1975-01-01

It has been established that at the rate-determining steps of the radical reactions in which aniline interacts with isoamyl nitrite and substituted diazo salts interact with sodium methylate, tertiary fatty amines, or phosphinic acid, no transfer of a single electron occurs. The processes of single electron transfer do not seem to play a decisive role in the kinetics of most transformations of diazo compounds. Chemical nuclear polarization is shown to be suitable for kinetic studies of fast radical processes

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

2016-01-01

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.

Magnesium compounds

Science.gov (United States)

Kramer, D.A.

2007-01-01

Seawater and natural brines accounted for about 52 percent of U.S. magnesium compounds production in 2006. Dead-burned magnesia was produced by Martin Marietta Magnesia Specialties from well brines in Michigan. Caustic-calcined magnesia was recovered from sea-water by Premier Chemicals in Florida; from well brines in Michigan by Martin Marietta and Rohm and Haas; and from magnesite in Nevada by Premier Chemicals. Intrepid Potash-Wendover and Great Salt Lake Minerals recovered magnesium chloride brines from the Great Salt Lake in Utah. Magnesium hydroxide was produced from brucite by Applied Chemical Magnesias in Texas, from seawater by SPI Pharma in Delaware and Premier Chemicals in Florida, and by Martin Marietta and Rohm and Haas from their operations mentioned above. About 59 percent of the magnesium compounds consumed in the United States was used for refractories that are used mainly to line steelmaking furnaces. The remaining 41 percent was consumed in agricultural, chemical, construction, environmental and industrial applications.

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

Science.gov (United States)

Torres, Alexia

2012-12-01

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

Chemomics-based marker compounds mining and mimetic processing for exploring chemical mechanisms in traditional processing of herbal medicines, a continuous study on Rehmanniae Radix.

Science.gov (United States)

Zhou, Li; Xu, Jin-Di; Zhou, Shan-Shan; Shen, Hong; Mao, Qian; Kong, Ming; Zou, Ye-Ting; Xu, Ya-Yun; Xu, Jun; Li, Song-Lin

2017-12-29

Exploring processing chemistry, in particular the chemical transformation mechanisms involved, is a key step to elucidate the scientific basis in traditional processing of herbal medicines. Previously, taking Rehmanniae Radix (RR) as a case study, the holistic chemome (secondary metabolome and glycome) difference between raw and processed RR was revealed by integrating hyphenated chromatographic techniques-based targeted glycomics and untargeted metabolomics. Nevertheless, the complex chemical transformation mechanisms underpinning the holistic chemome variation in RR processing remain to be extensively clarified. As a continuous study, here a novel strategy by combining chemomics-based marker compounds mining and mimetic processing is proposed for further exploring the chemical mechanisms involved in herbal processing. First, the differential marker compounds between raw and processed herbs were rapidly discovered by untargeted chemomics-based mining approach through multivariate statistical analysis of the chemome data obtained by integrated metabolomics and glycomics analysis. Second, the marker compounds were mimetically processed under the simulated physicochemical conditions as in the herb processing, and the final reaction products were chemically characterized by targeted chemomics-based mining approach. Third, the main chemical transformation mechanisms involved were clarified by linking up the original marker compounds and their mimetic processing products. Using this strategy, a set of differential marker compounds including saccharides, glycosides and furfurals in raw and processed RR was rapidly found, and the major chemical mechanisms involved in RR processing were elucidated as stepwise transformations of saccharides (polysaccharides, oligosaccharides and monosaccharides) and glycosides (iridoid glycosides and phenethylalcohol glycosides) into furfurals (glycosylated/non-glycosylated hydroxymethylfurfurals) by deglycosylation and/or dehydration. The

Chemical structure of bismuth compounds determines their gastric ulcer healing efficacy and anti-Helicobacter pylori activity.

Science.gov (United States)

Sandha, G S; LeBlanc, R; Van Zanten, S J; Sitland, T D; Agocs, L; Burford, N; Best, L; Mahoney, D; Hoffman, P; Leddin, D J

1998-12-01

The recognition of the role of Helicobacter pylori in the pathogenesis of peptic ulcer disease has led to renewed interest in bismuth pharmacology since bismuth compounds have both anti-Helicobacter pylori and ulcer healing properties. The precise chemical structure of current bismuth compounds is not known. This has hindered the development of new and potentially more efficacious formulations. We have created two new compounds, 2-chloro-1,3-dithia-2-bismolane (CDTB) and 1,2-[bis(1,3-dithia-2-bismolane)thio]ethane (BTBT), with known structure. In a rat model of gastric ulceration, BTBT was comparable to, and CDTB was significantly less effective than colloidal bismuth subcitrate in healing cryoprobe-induced ulcers. However, both BTBT and CDTB inhibited H. pylori growth in vitro at concentrations <1/10 that of colloidal bismuth subcitrate. The effects on ulcer healing are not mediated by suppression of acid secretion, pepsin inhibition, or prostaglandin production. Since all treated animals received the same amount of elemental bismuth, it appears that the efficacy of bismuth compounds varies with compound structure and is not simply dependent on the delivery of bismuth ion. Because the structure of the novel compounds is known, our understanding of the relationship of bismuth compound structure and to biologic activity will increase. In the future it may be possible to design other novel bismuth compounds with more potent anti-H. pylori and ulcer healing effects.

Chemical effects of ionizing radiation and sonic energy in the context of chemical evolution

International Nuclear Information System (INIS)

Negron Mendoza, A.; Albarran, G.

1992-01-01

Ionizing radiation and sonic energy are considered as sources for chemical evolution processes. These sources have still a modest place in the interdisciplinary approach for the prebiological synthesis of organic compounds. Studies in Radiation Chemistry and Sonochemistry can provide a deeper insight into the chemical processes that may have importance for prebiotic chemistry. The present work concerns the analysis of some chemical reactions induced by ionizing radiation or cavitation in aqueous media that may be relevant to chemical evolution studies. (author)

Process for compound transformation

KAUST Repository

Basset, Jean-Marie

2016-12-29

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

Chemical-specific screening criteria for interpretation of biomonitoring data for volatile organic compounds (VOCs)--application of steady-state PBPK model solutions.

Science.gov (United States)

Aylward, Lesa L; Kirman, Chris R; Blount, Ben C; Hays, Sean M

2010-10-01

The National Health and Nutrition Examination Survey (NHANES) generates population-representative biomonitoring data for many chemicals including volatile organic compounds (VOCs) in blood. However, no health or risk-based screening values are available to evaluate these data from a health safety perspective or to use in prioritizing among chemicals for possible risk management actions. We gathered existing risk assessment-based chronic exposure reference values such as reference doses (RfDs), reference concentrations (RfCs), tolerable daily intakes (TDIs), cancer slope factors, etc. and key pharmacokinetic model parameters for 47 VOCs. Using steady-state solutions to a generic physiologically-based pharmacokinetic (PBPK) model structure, we estimated chemical-specific steady-state venous blood concentrations across chemicals associated with unit oral and inhalation exposure rates and with chronic exposure at the identified exposure reference values. The geometric means of the slopes relating modeled steady-state blood concentrations to steady-state exposure to a unit oral dose or unit inhalation concentration among 38 compounds with available pharmacokinetic parameters were 12.0 microg/L per mg/kg-d (geometric standard deviation [GSD] of 3.2) and 3.2 microg/L per mg/m(3) (GSD=1.7), respectively. Chemical-specific blood concentration screening values based on non-cancer reference values for both oral and inhalation exposure range from 0.0005 to 100 microg/L; blood concentrations associated with cancer risk-specific doses at the 1E-05 risk level ranged from 5E-06 to 6E-02 microg/L. The distribution of modeled steady-state blood concentrations associated with unit exposure levels across VOCs may provide a basis for estimating blood concentration screening values for VOCs that lack chemical-specific pharmacokinetic data. The screening blood concentrations presented here provide a tool for risk assessment-based evaluation of population biomonitoring data for VOCs and

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.

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. Copyright © 2016 Elsevier Ltd. All rights reserved.

End-group-directed self-assembly of organic compounds useful for photovoltaic applications

Science.gov (United States)

Beaujuge, Pierre M.; Lee, Olivia P.; Yiu, Alan T.; Frechet, Jean M.J.

2016-05-31

The present invention provides for an organic compound comprising electron deficient unit covalently linked to two or more electron rich units. The present invention also provides for a device comprising the organic compound, such as a light-emitting diode, thin-film transistor, chemical biosensor, non-emissive electrochromic, memory device, photovoltaic cells, or the like.

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

International Nuclear Information System (INIS)

Ballestero Martinez, Ernesto

2014-01-01

The interest in the development of materials having applications such as electronics areas or biomarkers has affected the synthesis of new compounds based on germanium. This element has had two common oxidation states, +4 and +2, of them, +2 oxidation state has been the least studied and more reactive. Additionally, compounds of germanium (II) have had similarities with carbenes regarding the chemical acid-base Lewis. The preparation of compounds of germanium (II) with ligands β-decimations has enabled stabilization of new chemical functionalities and, simultaneously, provided interesting thermal properties to develop new preparation methodologies of materials with novel properties. The preparation of amides germanium(II) L'Ge(NHPh) [1, L' = {HC (CMeN-2,4,6-Me 3 C 6 H 2 ) 2 }], L'Ge(4-NHPy) [2] L'Ge(2-NHPy) [3] and LGe(2-NHPy) [4, L = {HC(CMeN-2,6- i Pr 2 C 6 H 3 ) 2 }]; the structural chemical composition were determined using techniques such as nuclear magnetic resonance ( 1 H, 13 C), other techniques are treated: elemental analysis, melting point, infrared spectroscopy, X-ray diffraction of single crystal and thermal gravimetric analysis (TGA). The TGA has showed that 4-1 have experimented a thermal decomposition; therefore, these compounds could be considered as potential starting materials for obtaining germanium nitride (GeN x ). Certainly, the availability of nitrogen coordinating atoms in the chemical composition in 2-4 have been interesting because it could act as ligands in reactions with transition metal complexes. That way, information could be obtained at the molecular level for some reactions and interactions that in surface chemistry have used similar link sites, for example, chemical functionalization of silicon and germanium substrates. The synthesis and structural characterization of germanium chloride compound(II) L''GeCl [5, L'' = HC{(CMe) (N-2,6-Me 2 C 6 H 3 )} 2 ], which could be used later for the

Thermodynamic stability studies of Ce-Sb compounds with Fe

Science.gov (United States)

Xie, Yi; Zhang, Jinsuo; Benson, Michael T.; Mariani, Robert D.

2018-02-01

Lanthanide fission products can migrate to the fuel periphery and react with cladding, causing fuel-cladding chemical interaction (FCCI). Adding a fuel additive dopant, such as Sb, can bind lanthanide, such as Ce, into metallic compounds and thus prevent migration. The present study focuses on the thermodynamic stability of Ce-Sb compounds when in contact with the major cladding constituent Fe by conducting diffusion couple tests. Ce-Sb compounds have shown high thermodynamic stability as they did not react with Fe. When Fe-Sb compounds contacted with Ce, Sb was separated out of Fe-Sb compounds and formed the more stable Ce-Sb compounds.

Trace organic compounds in wet atmospheric deposition: an overview

Science.gov (United States)

Steinheimer, T.R.; Johnson, S.M.

1987-01-01

An overview of the occurrence of organic compounds in wet atmospheric deposition is given. Multiplicity of sources and problems associated with source identification are discussed. Available literature is reviewed by using citations from Chemical Abstracts and Water Resources Abstracts through June 1985 and includes reports published through December 1984 that summarize current knowledge. Approaches to the chemical determination of organic compounds in precipitation are examined in addition to aspects of sampling protocols. Best methods for sample collection and preparation for instrumental analysis continue to be discussed among various investigators. Automatic wet-deposition-only devices for collection and extraction are preferred. Classes of organic compounds that have been identified in precipitation include a spectrum of compounds with differing properties of acidity or basicity, polarity, and water solubility. Those compounds that have been reported in rainfall, snowfall, and ice include hydrocarbons (both aromatic and nonaromatic), chlorinated derivatives of these hydrocarbons, carbonyl compounds (both acidic and nonacidic), and carboxylic acids and esters. Formic and acetic are the most abundant organic acids present. Cloudwater, fogwater, and mist also have been collected and analyzed for organic composition.

Side by Side Comparison of Chemical Compounds Generated by Aqueous Pretreatments of Maize Stover, Miscanthus and Sugarcane Bagasse

NARCIS (Netherlands)

Gomez, L.D.; Vanholme, R.; Bird, S.; Goeminne, G.; Trindade, L.M.; Polikarpov, I.; Simister, R.; Morreel, K.; Boerjan, W.; McQueen-Mason, S.J.

2014-01-01

In order to examine the potential for coproduct generation, we have characterised chemical compounds released by a range of alkaline and acidic aqueous pretreatments as well as the effect of these pretreatments on the saccharification ability of the lignocellulosic material. Comparative experiments

Radiation induced chemical changes of phenolic compounds in strawberries

International Nuclear Information System (INIS)

Breitfellner, F.; Solar, S.; Sontag, G.

2002-01-01

Complete text of publication follows. The investigations were directed to the determination of the effect of γ-irradiation on various phenolic compounds in strawberries in dependence of dose. A significant decrease of these compounds during irradiation could reduce their beneficial effect on health, which are based on their antioxidative and anticarcinogenic properties. On the other hand hydroxilation of phenolic acids has been proposed as a promising method to distinguish between irradiated and not irradiated fruits and vegetables. Irradiated and not irradiated strawberry samples were homogenized, centrifuged and chromatographically purified from matrix components on polyamide columns. For determination of hydroxybenzoic and hydroxycinnamic acids, which are present as esters or as glycosides, the samples had to be acid/base hydrolized prior to purification. The individual compounds were separated by reversed phase chromatography and detected by means of a diode-array-detector. Peak identification was based on both UV-Vis-spectra and retention times compared with those of standards. In hydrolized samples four phenolic acids [gallic acid, 4-hydroxybenzoic acid, p-coumaric acid and caffeic acid] were identified. Only 4-hydroxybenzoic acid was affected by irradiation (build up with dose). Five flavonoids were detected in non hydrolized samples [(+)-catechin, (-)-epicatechin, kaempferol-3-glucoside, quercetin-3-glucoside and, in trace quantities, quercetin-3-galactoside], the concentration of the catechines and of kaempferol-3-glucoside decreased as irradiation dose increased, whereas those of quercetin-3-glucoside remained unchanged. In addition two as yet unclassified compounds showed a significant change of concentration upon irradiation. One of them (m/e = 450) is decreasing, one (m/e = 318) is increasing to the fivefold at a dose of 6 kGy

Formation mechanisms of trichloromethyl-containing compounds in the terrestrial environment

DEFF Research Database (Denmark)

Breider, Florian; Albers, Christian Nyrop

2015-01-01

Natural trichloromethyl compounds present in the terrestrial environment are important contributors to chlorine in the lower atmosphere and may be also a cause for concern when high concentrations are detected in soils and groundwater. During the last decade our knowledge of the mechanisms involved...... of trichloromethyl compounds and then to compare these mechanisms with the much more comprehensive literature on the reactions occurring during chemical chlorination of organic material. It turns out that the reaction mechanisms during chemical chlorination are likely to be similar to those occurring naturally...

Comparison of the Chemical Composition of “Cystoseira sedoides (Desfontaines C. Agardh” Volatile Compounds Obtained by Different Extraction Techniques

Directory of Open Access Journals (Sweden)

Naima Bouzidi

2016-01-01

Full Text Available The volatile fraction of the brown alga Cystoseira sedoides (Desfontaines C.Agardh is prepared from the crude extract through the following three extraction methods: Hydrodistillation (HD, focused microwave assisted hydrodistillation (FMAHD and supercritical fluid extraction (SFE. The volatile fractions are analyzed by gas chromatography-flame ionization detector-mass spectrometry (GC-FID-MS, the chemical components are identified on the basis of the comparison of their retention indices with literature and their mass spectra with those reported in commercial databases. The chemical composition of the volatile fractions obtained by different extraction techniques fall into three major chemical classes: fatty acids and derivatives, sesquiterpenes, and hydrocarbons and derivatives. Others Compounds belonging to different chemical classes are found in that chemical composition.

Efficient use of shrimp waste: present and future trends.

Science.gov (United States)

Kandra, Prameela; Challa, Murali Mohan; Jyothi, Hemalatha Kalangi Padma

2012-01-01

The production of shrimp waste from shrimp processing industries has undergone a dramatic increase in recent years. Continued production of this biomaterial without corresponding development of utilizing technology has resulted in waste collection, disposal, and pollution problems. Currently used chemical process releases toxic chemicals such as HCl, acetic acid, and NaOH into aquatic ecosystem as byproducts which will spoil the aquatic flora and fauna. Environmental protection regulations have become stricter. Now, there is a need to treat and utilize the waste in most efficient manner. The shrimp waste contains several bioactive compounds such as chitin, pigments, amino acids, and fatty acids. These bioactive compounds have a wide range of applications including medical, therapies, cosmetics, paper, pulp and textile industries, biotechnology, and food applications. This current review article present the utilization of shrimp waste as well as an alternative technology to replace hazardous chemical method that address the future trends in total utilization of shrimp waste for recovery of bioactive compounds.

Chemical Sniffing Instrumentation for Security Applications.

Science.gov (United States)

Giannoukos, Stamatios; Brkić, Boris; Taylor, Stephen; Marshall, Alan; Verbeck, Guido F

2016-07-27

Border control for homeland security faces major challenges worldwide due to chemical threats from national and/or international terrorism as well as organized crime. A wide range of technologies and systems with threat detection and monitoring capabilities has emerged to identify the chemical footprint associated with these illegal activities. This review paper investigates artificial sniffing technologies used as chemical sensors for point-of-use chemical analysis, especially during border security applications. This article presents an overview of (a) the existing available technologies reported in the scientific literature for threat screening, (b) commercially available, portable (hand-held and stand-off) chemical detection systems, and (c) their underlying functional and operational principles. Emphasis is given to technologies that have been developed for in-field security operations, but laboratory developed techniques are also summarized as emerging technologies. The chemical analytes of interest in this review are (a) volatile organic compounds (VOCs) associated with security applications (e.g., illegal, hazardous, and terrorist events), (b) chemical "signatures" associated with human presence, and (c) threat compounds (drugs, explosives, and chemical warfare agents).

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.

Rare earths: preparation of spectro chemically pure standards, study of their carbonates and synthesis of a new compound series - the peroxy carbonates

International Nuclear Information System (INIS)

Queiroz, Carlos Alberto da Silva

1996-05-01

In this work the following studies are concerned: I) preparation of lanthanum, cerium, praseodymium, neodymium and samarium oxides for use as spectro chemically pure standards; II) behavior of the rare earth (La, Ce, Pr, Nd, Sm) carbonates soluble in ammonium carbonate and mixture of ammonium carbonate/ammonium hydroxide, and III) synthesis and characterization of rare earth peroxy carbonates - a new series of compounds. Data for the synthesis and characterization of the rare earths peroxy carbonates described for the first time in this work are presented and discussed. With the aid of thermal analysis (TG-DTG) the thermal stability and the stoichiometric composition for new compounds were established and a mechanism of thermal decomposition was proposed. The peroxy carbonate was prepared by the addition of hydrogen peroxyde to the complexed soluble rare earths carbonates. These studies included also the determinations of active oxygen, the total rare earth oxide by gravimetry and complexometry and the C, H and N contents by microanalysis. The new compounds were also investigated by infrared spectroscopy. (author)

JICST Factual DatabaseJICST Chemical Substance Safety Regulation Database

Science.gov (United States)

Abe, Atsushi; Sohma, Tohru

JICST Chemical Substance Safety Regulation Database is based on the Database of Safety Laws for Chemical Compounds constructed by Japan Chemical Industry Ecology-Toxicology & Information Center (JETOC) sponsored by the Sience and Technology Agency in 1987. JICST has modified JETOC database system, added data and started the online service through JOlS-F (JICST Online Information Service-Factual database) in January 1990. JICST database comprises eighty-three laws and fourteen hundred compounds. The authors outline the database, data items, files and search commands. An example of online session is presented.

Isomer shifts and chemical bonding in crystalline Sn(II) and Sn(IV) compounds

International Nuclear Information System (INIS)

Terra, J.; Guenzburger, D.

1991-01-01

First-principles self-consistent Local Density calculations of the electronic structure of clusters representing Sn(II) (SnO, SnF 2 , SnS, SnSe) and Sn(IV) (SnO 2 , SnF 4 ) crystalline compounds were performed. Values of the electron density at the Sn nucleus were obtained and related to measured values of the Moessbauer Isomer Shifts reported in the literature. The nuclear parameter of 119 Sn derived was ΔR/R=(1.58±0.14)x10 -4 . The chemical bonding in the solids was analysed and related to the electron densities obtained. (author)

Comparison of chemical compounds associated with sclerites from healthy and diseased sea fan corals (Gorgonia ventalina

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Carlos Toledo-Hernández

2017-08-01

Full Text Available Background The roles of gorgonian sclerites as structural components and predator deterrents have been widely studied. Yet their role as barriers against microbes has only recently been investigated, and even less is known about the diversity and roles of the chemical compounds associated with sclerites. Methods Here, we examine the semi-volatile organic compound fraction (SVOCs associated with sclerites from healthy and diseased Gorgonia ventalina sea fan corals to understand their possible role as a stress response or in defense of infection. We also measured the oxidative potential of compounds from diseased and healthy G. ventalina colonies. Results The results showed that sclerites harbor a great diversity of SVOCs. Overall, 70 compounds were identified, the majority of which are novel with unknown biological roles. The majority of SVOCs identified exhibit multiple immune-related roles including antimicrobial and radical scavenging functions. The free radical activity assays further confirmed the anti-oxidative potential of some these compounds. The anti-oxidative activity was, nonetheless, similar across sclerites regardless of the health condition of the colony, although sclerites from diseased sea fans display slightly higher anti-oxidative activity than the healthy ones. Discussion Sclerites harbor great SVOCs diversity, the majority of which are novel to sea fans or any other corals. Yet the scientific literature consulted showed that the roles of compounds found in sclerites vary from antioxidant to antimicrobial compounds. However, this study fell short in determine the origin of the SVOCs identified, undermining our capacity to determine the biological roles of the SVOCs on sclerites and sea fans.

COMPUTER SUPPORT SYSTEMS FOR ESTIMATING CHEMICAL TOXICITY: PRESENT CAPABILITIES AND FUTURE TRENDS

Science.gov (United States)

Computer Support Systems for Estimating Chemical Toxicity: Present Capabilities and Future Trends A wide variety of computer-based artificial intelligence (AI) and decision support systems exist currently to aid in the assessment of toxicity for environmental chemicals. T...

Chemical Microsensors For Detection Of Explosives And Chemical Warfare Agents

Science.gov (United States)

Yang, Xiaoguang; Swanson, Basil I.

2001-11-13

An article of manufacture is provided including a substrate having an oxide surface layer and a layer of a cyclodextrin derivative chemically bonded to said substrate, said layer of a cyclodextrin derivative adapted for the inclusion of selected compounds, e.g., nitro-containing organic compounds, therewith. Such an article can be a chemical microsensor capable of detecting a resultant mass change from inclusion of the nitro-containing organic compound.

Drugs as habitable planets in the space of dark chemical matter.

Science.gov (United States)

Siramshetty, Vishal B; Preissner, Robert

2018-03-01

A recent study demonstrated antifungal activity of dark chemical matter (DCM) compounds that were otherwise inactive in more than 100 HTS assays. These compounds were proposed to possess unique activity and 'clean' safety profiles. Here, we present an outlook of the promiscuity and safety of these compounds by retrospectively comparing their chemical and biological spaces with those of drugs. Significant amounts of marketed drugs (16%), withdrawn drugs (16.5%) and natural compounds (3.5%) share structural identity with DCM. Compound promiscuity assessment indicates that dark matter compounds could potentially interact with multiple biological targets. Further, thousands of DCM compounds showed presence of frequent-hitting pan-assay interference compound (PAINS) substructures. In light of these observations, filtering these compounds from screening libraries can be an irrevocable loss. Copyright © 2017 Elsevier Ltd. All rights reserved.

Materials of 44. Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry

International Nuclear Information System (INIS)

2001-01-01

Scientific assemblies of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry are the most important chemical meeting organised annually in Poland. Basic as well as application studies in all chemical branches have been extensively presented. The next subjects was proposed as scientific sessions and symposia topics: solid state chemistry; didactics of chemistry; electrochemistry; biologically active compounds; geochemistry; organic chemistry; physical chemistry; environment quality and protection; coordination chemistry; chemical technology; polymers; explosive materials; analytical chemistry; theoretical chemistry

Determinants of the Sensory Quality of Półgęsek in Relation to Volatile Compounds and Chemical Composition

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Nowicka Katarzyna

2017-12-01

Full Text Available The objective of this study was to determine the sensory quality of a specific Polish traditional product made from cured and then smoked goose meat (półgęsek in relation to its volatile compounds and chemical composition. In general, the examined samples contained 66.2% water, 12.2% fat, 17.9% protein, 1.8% connective tissue, and 2.3% NaCl. Moreover, 47 volatile compounds were identified and quantified. The typical decomposition products derived from lipid oxidation, amino acid degradation, carbohydrate fermentation and microbial esterification were the main volatiles detected in all the samples. The volatiles generated by the smoking process and the ones originating from spices were also observed. The results of the sensory evaluation indicated that all the samples of the analyzed products were characterized by a high overall quality. Results of the Principal Component Analysis (PCA showed, however, that specific groups of products have their own unique sensory profile. Additionally, the sensory analysis confirmed the significant role of the chemical composition and volatile compounds in the development of the overall quality of półgęsek.

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.

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)

Vigoureux, P.

1995-06-01

Different chemical treatments of R 2-x Ce x CuO 4±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 CuO 2 planes, links between deformation and superconductivity and magnetic properties. (A.B.)

Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds

International Nuclear Information System (INIS)

Kaya, Savaş; Kaya, Cemal; Islam, Nazmul

2016-01-01

The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and electrophilicities. Lattice energy, electronegativity, chemical hardness and electrophilicity values of ionic compounds considered in the present study have been calculated using new equations derived by some of the authors in recent years. For 4 simple reactions, the changes of the hardness (Δη), polarizability (Δα) and electrophilicity index (Δω) were calculated. It is shown that the maximum hardness principle is obeyed by all chemical reactions but minimum polarizability principles and minimum electrophilicity principle are not valid for all reactions. We also proposed simple methods to compute the percentage of ionic characters and inter nuclear distances of ionic compounds. Comparative studies with experimental sets of data reveal that the proposed methods of computation of the percentage of ionic characters and inter nuclear distances of ionic compounds are valid.

Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds

Energy Technology Data Exchange (ETDEWEB)

Kaya, Savaş, E-mail: savaskaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140 (Turkey); Kaya, Cemal, E-mail: kaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140 (Turkey); Islam, Nazmul, E-mail: nazmul.islam786@gmail.com [Theoretical and Computational Chemistry Research Laboratory, Department of Basic Science and Humanities/Chemistry Techno Global-Balurghat, Balurghat, D. Dinajpur 733103 (India)

2016-03-15

The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and electrophilicities. Lattice energy, electronegativity, chemical hardness and electrophilicity values of ionic compounds considered in the present study have been calculated using new equations derived by some of the authors in recent years. For 4 simple reactions, the changes of the hardness (Δη), polarizability (Δα) and electrophilicity index (Δω) were calculated. It is shown that the maximum hardness principle is obeyed by all chemical reactions but minimum polarizability principles and minimum electrophilicity principle are not valid for all reactions. We also proposed simple methods to compute the percentage of ionic characters and inter nuclear distances of ionic compounds. Comparative studies with experimental sets of data reveal that the proposed methods of computation of the percentage of ionic characters and inter nuclear distances of ionic compounds are valid.

Identification of volatile and semivolatile compounds in chemical ionization GC-MS using a mass-to-structure (MTS) Search Engine with integral isotope pattern ranking.

Science.gov (United States)

Liao, Wenta; Draper, William M

2013-02-21

The mass-to-structure or MTS Search Engine is an Access 2010 database containing theoretical molecular mass information for 19,438 compounds assembled from common sources such as the Merck Index, pesticide and pharmaceutical compilations, and chemical catalogues. This database, which contains no experimental mass spectral data, was developed as an aid to identification of compounds in atmospheric pressure ionization (API)-LC-MS. This paper describes a powerful upgrade to this database, a fully integrated utility for filtering or ranking candidates based on isotope ratios and patterns. The new MTS Search Engine is applied here to the identification of volatile and semivolatile compounds including pesticides, nitrosoamines and other pollutants. Methane and isobutane chemical ionization (CI) GC-MS spectra were obtained from unit mass resolution mass spectrometers to determine MH(+) masses and isotope ratios. Isotopes were measured accurately with errors of Search Engine and details performance testing with over 50 model compounds.

Chemical intermediate detection following corona discharge on volatile organic compounds: general method using molecular beam techniques

International Nuclear Information System (INIS)

He Luning; Sulkes, Mark

2011-01-01

Nonthermal plasma (NTP)-based treatments of volatile organic compounds (VOCs) have potential for effective environmental remediation. Theory and experiment that consider the basic science pertaining to discharge events have helped improve NTP remediation outcomes. If direct information on early post-discharge chemical intermediates were also available, it would likely lead to additional improvement in NTP remediation outcomes. To this point, however, experiments yielding direct information on post-NTP VOC intermediates have been limited. An approach using supersonic expansion molecular beam methods offers general promise for detection of post-discharge VOC intermediates. To illustrate the potential utility of these methods, we present mass spectra showing the growth of early products formed when pulsed corona discharges were carried out on toluene in He and then in He with added O 2 . Good general detection of neutral post-discharge species was obtained using 800 nm 150 fs photoionization pulses.

Compound forming extractants, solvating solvents and inert solvents IUPAC chemical data series

CERN Document Server

Marcus, Y; Kertes, A S

2013-01-01

Equilibrium Constants of Liquid-Liquid Distribution Reactions, Part III: Compound Forming Extractants, Solvating Solvents, and Inert Solvents focuses on the compilation of equilibrium constants of various compounds, such as acids, ions, salts, and aqueous solutions. The manuscript presents tables that show the distribution reactions of carboxylic and sulfonic acid extractants and their dimerization and other reactions in the organic phase and extraction reactions of metal ions from aqueous solutions. The book also states that the inorganic anions in these solutions are irrelevant, since they d

DDT performance of energetic cobalt coordination compounds. [Dozen of compounds similar to 2-(5-cyanotetrazolato)pentaaminecobalt perchlorate, trinitrotriamine cobalt, dinitrobis(ethylenediamine) cobalt perchlorate

Energy Technology Data Exchange (ETDEWEB)

Lieberman, M.L.; Fleming, W.

1986-01-01

The compound 2-(5-cyanotetrazolato)pentaamminecobalt(III) perchlorate (CP) has been utilized in low-voltage detonators because it reliably undergoes deflagration-to-detonation transition (DDT). In the present investigation, we have compared the performance of over a dozen similar compounds. These compounds all have cobalt as the coordinating metal, most are ammine complexes, and all except one incorporate the perchlorate anion as an oxidizer. Chemical factors such as fuel-to-oxidizer ratio, trigger group, and organic content have been varied. 18 refs., 7 figs., 2 tabs.

NATURAL POLYACETYLENE COMPOUNDS

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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.

Heteroepitaxial growth of 3-5 semiconductor compounds by metal-organic chemical vapor deposition for device applications

Science.gov (United States)

Collis, Ward J.; Abul-Fadl, Ali

1988-01-01

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

Toxicity prediction of compounds from turmeric (Curcuma longa L).

Science.gov (United States)

Balaji, S; Chempakam, B

2010-10-01

Turmeric belongs to the ginger family Zingiberaceae. Currently, cheminformatics approaches are not employed in any of the spices to study the medicinal properties traditionally attributed to them. The aim of this study is to find the most efficacious molecule which does not have any toxic effects. In the present study, toxicity of 200 chemical compounds from turmeric were predicted (includes bacterial mutagenicity, rodent carcinogenicity and human hepatotoxicity). The study shows out of 200 compounds, 184 compounds were predicted as toxigenic, 136 compounds are mutagenic, 153 compounds are carcinogenic and 64 compounds are hepatotoxic. To cross validate our results, we have chosen the popular curcumin and found that curcumin and its derivatives may cause dose dependent hepatotoxicity. The results of these studies indicate that, in contrast to curcumin, few other compounds in turmeric which are non-mutagenic, non-carcinogenic, non-hepatotoxic, and do not have any side-effects. Hence, the cost-effective approach presented in this paper could be used to filter toxic compounds from the drug discovery lifecycle. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

Chronic exposure to uranium compounds: medical surveillance problems related to their physico-chemical properties and their solubility: actual data and future prospects

International Nuclear Information System (INIS)

Ansoborlo, E.; Chalabreysse, J.C.

1988-01-01

A method was developped to assess uranium exposure hazards at work stations based on industrial experience acquired in Comurhex Malvesi at Narbonne. Applied to uranium tetrafluoride (UF4), the method involves five steps: 1/ Characterization of the industrial compound, including physico-chemical properties (density, surface area, X-ray spectrum and uranium enrichment). 2/ In vitro biological solubility with different synthetic fluids like Gamble solution added with differents gaz or compounds (Oxygen or hydrogen peroxyde), in order to determine the solubility class D, W or Y. 3/ Assessment of work station concentration in Bq m -3 and particle size distribution (AMAD). 4/ Monitoring workers by routine urinary excretion completed, if necessary, by fecal excretion and γ spectrometry. 5/ Use of individual protection filters or masks. Results and actual data on UF4 are presented and future prospects of studies on calcinated uranates are dealed with [fr

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

Science.gov (United States)

Alves, Vinicius M.; Muratov, Eugene; Fourches, Denis; Strickland, Judy; Kleinstreuer, Nicole; Andrade, Carolina H.; Tropsha, Alexander

2015-01-01

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 were 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. PMID:25560674

Primary emissions and chemical oxidation of volatile organic compounds emitted from laboratory biomass burning sources during the 2016 FIREX FireLab campaign: measurements from a H3O+ chemical ionization mass spectrometer

Science.gov (United States)

Coggon, M. M.; Warneke, C.; Koss, A.; Sekimoto, K.; Yuan, B.; Lim, C. Y.; Hagan, D. H.; Kroll, J. H.; Cappa, C. D.; Gilman, J.; Lerner, B. M.; Jimenez, J. L.; Yokelson, R. J.; Roberts, J. M.; De Gouw, J. A.

2017-12-01

Non-methane organic gases (NMOG) emitted by biomass burning constitute a large source of reactive carbon in the atmosphere. Once emitted, these compounds may undergo series of reactions with the OH radical and nitrogen oxides to form secondary organic aerosol (SOA), ozone, or other health-impacting products. The complex emission profile and strong variability of biomass burning NMOG play an important, yet understudied, role in the variability of air quality outcomes such as SOA and ozone. In this study, we summarize measurements of biomass burning volatile organic compounds (VOCs) conducted using a H3O+ chemical ionization mass spectrometer (H3O+-CIMS) during the 2016 FIREX laboratory campaign in Missoula, MT. Specifically, we will present data demonstrating the chemical evolution of biomass burning VOCs artificially aged in a field-deployable photooxidation chamber and an oxidation flow reactor. More than 50 OH-oxidation experiments were conducted with biomass types representing a range of North American fuels. Across many fuel types, VOCs with high SOA and ozone formation potential, such as aromatics and furans, were observed to quickly react with the OH radical while oxidized species were generated. We compare the calculated OH reactivity of the primary emissions to the calculated OH reactivity used in many photochemical models and highlight areas requiring additional research in order to improve model/measurement comparisons.

Synthesis and investigation of the structure and chemical properties of acyclic compounds of bicoordinated phosphorus with a phosphorus-carbon (p-p)/sub π/ bond

International Nuclear Information System (INIS)

Markovskii, L.N.; Romanenko, V.D.

1987-01-01

Five types of reactions of phosphoalkenes can be distinguished according to the nature of the change in the coordination number and valence of the phosphorus atom in the course of chemical conversions. There are: reactions of cyclodimerization, cycloaddition, and 1,2-addition at the P-C double bond; formation of compounds of tricoordinated pentavalent phosphorus; formation of tetracoordinated phosphorus compounds; reactions of functionalization occurring without a change in the valence and coordination number of the phosphorus atom; and reactions of 1,2-elimination, leading to compounds of monocoordinated phosphorus. This paper reviews each of these reactions in detail, using double-resonance hydrogen 1 and phosphorus 31 NMR spectra and analyzing the acquired chemical shift and spin-spin coupling constants, and also demonstrates the complexation of phosphorus with several metals

Global simulation of aromatic volatile organic compounds in the atmosphere

Science.gov (United States)

Cabrera Perez, David; Taraborrelli, Domenico; Pozzer, Andrea

2015-04-01

Among the large number of chemical compounds in the atmosphere, the organic group plays a key role in the tropospheric chemistry. Specifically the subgroup called aromatics is of great interest. Aromatics are the predominant trace gases in urban areas due to high emissions, primarily by vehicle exhausts and fuel evaporation. They are also present in areas where biofuel is used (i.e residential wood burning). Emissions of aromatic compounds are a substantial fraction of the total emissions of the volatile organic compounds (VOC). Impact of aromatics on human health is very important, as they do not only contribute to the ozone formation in the urban environment, but they are also highly toxic themselves, especially in the case of benzene which is able to trigger a range of illness under long exposure, and of nitro-phenols which cause detrimental for humans and vegetation even at very low concentrations. The aim of this work is to assess the atmospheric impacts of aromatic compounds on the global scale. The main goals are: lifetime and budget estimation, mixing ratios distribution, net effect on ozone production and OH loss for the most emitted aromatic compounds (benzene, toluene, xylenes, ethylbenzene, styrene and trimethylbenzenes). For this purpose, we use the numerical chemistry and climate simulation ECHAM/MESSy Atmospheric Chemistry (EMAC) model to build the global atmospheric budget for the most emitted and predominant aromatic compounds in the atmosphere. A set of emissions was prepared in order to include biomass burning, vegetation and anthropogenic sources of aromatics into the model. A chemical mechanism based on the Master Chemical Mechanism (MCM) was developed to describe the chemical oxidation in the gas phase of these aromatic compounds. MCM have been reduced in terms of number of chemical equation and species in order to make it affordable in a 3D model. Additionally other features have been added, for instance the production of HONO via ortho

Molecular Mobility of an Amorphous Chiral Pharmaceutical Compound: Impact of Chirality and Chemical Purity.

Science.gov (United States)

Viel, Quentin; Delbreilh, Laurent; Coquerel, Gérard; Petit, Samuel; Dargent, Eric

2017-08-17

A dielectric relaxation spectroscopy (DRS) study was performed to investigate the molecular mobility of amorphous chiral diprophylline (DPL). For this purpose, both racemic DPL and a single enantiomer of DPL were considered. After fast cooling from the melt at very low temperature (-140 °C), progressive heating below and above the glass transition (T g ≈ 37 °C) induces two secondary relaxations (γ- and δ-) and primary relaxations (α-) for both enantiomeric compositions. After chemical purification of our samples by means of cooling recrystallization, no γ-process could be detected by DRS. Hence, it was highlighted that the molecular mobility in the glassy state is influenced by the presence of theophylline (TPH), the main impurity in DPL samples. We also proved that the dynamic behavior of a single enantiomer and the racemic mixture of the same purified compound are quasi-identical. This study demonstrates that the relative stability and the molecular mobility of chiral amorphous drugs are strongly sensitive to chemical purity.

Chemical and sensory quality of processed carrot puree as influenced by stress-induced phenolic compounds.

Science.gov (United States)

Talcott, S T; Howard, L R

1999-04-01

Physicochemical analysis of processed strained product was performed on 10 carrot genotypes grown in Texas (TX) and Georgia (GA). Carrots from GA experienced hail damage during growth, resulting in damage to their tops. Measurements included pH, moisture, soluble phenolics, total carotenoids, sugars, organic acids, and isocoumarin (6-MM). Sensory analysis was conducted using a trained panel to evaluate relationships between chemical and sensory attributes of the genotypes and in carrots spiked with increasing levels of 6-MM. Preharvest stress conditions in GA carrots seemed to elicit a phytoalexic response, producing compounds that impacted the perception of bitter and sour flavors. Spiking 6-MM into strained carrots demonstrated the role bitter compounds have in lowering sweetness scores while increasing the perception of sour flavor. Screening fresh carrots for the phytoalexin 6-MM has the potential to significantly improve the sensory quality of processed products.

Materials of 48. Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical

International Nuclear Information System (INIS)

2005-01-01

Scientific assemblies of Polish Chemical Society are the most important chemical meeting organised annually in Poland. Basic as well as application studies in all chemical branches have been extensively presented. The next subjects was proposed as scientific sessions and symposia topics: chemistry of metalorganic and supramolecular compounds; organic and bioorganic chemistry; coordination and bioinorganic chemistry; chemistry of polymers and biopolymers; physical and theoretical chemistry; catalysis; structural chemistry; analytical chemistry and environmental protection chemistry of materials and nanomaterials; technology and chemical engineering; didactics of chemistry; young scientist forum; chemistry for economy

Processes for converting biomass-derived feedstocks to chemicals and liquid fuels

Science.gov (United States)

Held, Andrew; Woods, Elizabeth; Cortright, Randy; Gray, Matthew

2018-04-17

The present invention provides processes, methods, and systems for converting biomass-derived feedstocks to liquid fuels and chemicals. The method generally includes the reaction of a hydrolysate from a biomass deconstruction process with hydrogen and a catalyst to produce a reaction product comprising one of more oxygenated compounds. The process also includes reacting the reaction product with a condensation catalyst to produce C.sub.4+ compounds useful as fuels and chemicals.

Processes for converting biomass-derived feedstocks to chemicals and liquid fuels

Science.gov (United States)

Held, Andrew; Woods, Elizabeth; Cortright, Randy; Gray, Matthew

2017-05-23

The present invention provides processes, methods, and systems for converting biomass-derived feedstocks to liquid fuels and chemicals. The method generally includes the reaction of a hydrolysate from a biomass deconstruction process with hydrogen and a catalyst to produce a reaction product comprising one of more oxygenated compounds. The process also includes reacting the reaction product with a condensation catalyst to produce C.sub.4+ compounds useful as fuels and chemicals.

Detection of organic compounds with whole-cell bioluminescent bioassays.

Science.gov (United States)

Xu, Tingting; Close, Dan; Smartt, Abby; Ripp, Steven; Sayler, Gary

2014-01-01

Natural and manmade organic chemicals are widely deposited across a diverse range of ecosystems including air, surface water, groundwater, wastewater, soil, sediment, and marine environments. Some organic compounds, despite their industrial values, are toxic to living organisms and pose significant health risks to humans and wildlife. Detection and monitoring of these organic pollutants in environmental matrices therefore is of great interest and need for remediation and health risk assessment. Although these detections have traditionally been performed using analytical chemical approaches that offer highly sensitive and specific identification of target compounds, these methods require specialized equipment and trained operators, and fail to describe potential bioavailable effects on living organisms. Alternatively, the integration of bioluminescent systems into whole-cell bioreporters presents a new capacity for organic compound detection. These bioreporters are constructed by incorporating reporter genes into catabolic or signaling pathways that are present within living cells and emit a bioluminescent signal that can be detected upon exposure to target chemicals. Although relatively less specific compared to analytical methods, bioluminescent bioassays are more cost-effective, more rapid, can be scaled to higher throughput, and can be designed to report not only the presence but also the bioavailability of target substances. This chapter reviews available bacterial and eukaryotic whole-cell bioreporters for sensing organic pollutants and their applications in a variety of sample matrices.

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

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)

Alves, Vinicius M.; Muratov, Eugene; Fourches, Denis; Strickland, Judy; Kleinstreuer, Nicole; Andrade, Carolina H.; Tropsha, Alexander

2015-01-01

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

A DNA-Encoded Library of Chemical Compounds Based on Common Scaffolding Structures Reveals the Impact of Ligand Geometry on Protein Recognition.

Science.gov (United States)

Favalli, Nicholas; Biendl, Stefan; Hartmann, Marco; Piazzi, Jacopo; Sladojevich, Filippo; Gräslund, Susanne; Brown, Peter J; Näreoja, Katja; Schüler, Herwig; Scheuermann, Jörg; Franzini, Raphael; Neri, Dario

2018-06-01

A DNA-encoded chemical library (DECL) with 1.2 million compounds was synthesized by combinatorial reaction of seven central scaffolds with two sets of 343×492 building blocks. Library screening by affinity capture revealed that for some target proteins, the chemical nature of building blocks dominated the selection results, whereas for other proteins, the central scaffold also crucially contributed to ligand affinity. Molecules based on a 3,5-bis(aminomethyl)benzoic acid core structure were found to bind human serum albumin with a K d value of 6 nm, while compounds with the same substituents on an equidistant but flexible l-lysine scaffold showed 140-fold lower affinity. A 18 nm tankyrase-1 binder featured l-lysine as linking moiety, while molecules based on d-Lysine or (2S,4S)-amino-l-proline showed no detectable binding to the target. This work suggests that central scaffolds which predispose the orientation of chemical building blocks toward the protein target may enhance the screening productivity of encoded libraries. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Abstracts Book of 42. Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry

International Nuclear Information System (INIS)

1999-01-01

Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry is the most important chemical forum of Polish chemists organised annually. The state of art of many fundamental and applied investigations have been presented and discussed. The following scientific sessions and microsymposia have been proposed: plenary session, analytical chemistry, inorganic chemistry, organic chemistry, chemistry and environment, chemistry and technology of polymers, chemistry didactics, electrochemistry, young scientists forum, chemical technology, chemical engineering, high energetics materials, computers in research and teaching of chemistry, structure modelling and polymer properties, silicon-organic compounds

Molecular mechanism of radiosensitization by nitro compounds

International Nuclear Information System (INIS)

Kagiya, T.; Wada, T.; Nishimoto, S.I.

1984-01-01

In this chapter a molecular mechanism of radiosensitization by electron-affinic nitro compounds is discussed, mainly on the basis of the results of the radiation-induced chemical studies of DNA-related compounds in aqueous solutions. In Section II the general aspects of the radiation chemistry of organic compounds in the absence and presence of oxygen in aqueous solution are shown in order to demonstrate characteristic differences between radiation chemical reactions in hypoxic and oxic cells. The effects of nitro compounds on the radiolysis yields of DNA-related compounds in aqueous solutions are described in Section III. In Section IV the retardation effects of misonidazole on the radiation chemical processes of DNA-related compounds are shown along with the reaction characteristics of misonidazole with hydroxyl radical ( . OH) and hydrated electron (e/sub aq/-bar) produced by the radiolysis of water. The promotion of radiation-induced oxidation of thymine into thymine glycol (TG) by nitro radiosensitizers in deoxygenated solution and the relations between the activity of nitro compound for the thymine glycol formation and the enhancement activity measured in vitro are described in Section V. Finally, the protection against radiation-induced damage of thymine by a sulfhydryl compound of glutathione and the ability of electron-affinic compounds to decompose the intracellular radioprotector are described in Section VI

Neurotoxicity of fragrance compounds: A review.

Science.gov (United States)

Pinkas, Adi; Gonçalves, Cinara Ludvig; Aschner, Michael

2017-10-01

Fragrance compounds are chemicals belonging to one of several families, which are used frequently and globally in cosmetics, household products, foods and beverages. A complete list of such compounds is rarely found on the ingredients-list of such products, as "fragrance mixtures" are defined as "trade secrets" and thus protected by law. While some information regarding the general toxicity of some of these compounds is available, their neurotoxicity is known to a lesser extent. Here, we discuss the prevalence and neurotoxicity of fragrance compounds belonging to the three most common groups: phthalates, synthetic musks and chemical sensitizers. Copyright © 2017 Elsevier Inc. All rights reserved.

Optical sensing method to analyze germination rate of Capsicum annum seeds treated with growth-promoting chemical compounds using optical coherence tomography

Science.gov (United States)

Wijesinghe, Ruchire Eranga; Lee, Seung-Yeol; Kim, Pilun; Jung, Hee-Young; Jeon, Mansik; Kim, Jeehyun

2017-09-01

Seed germination rate differs based on chemical treatments, and nondestructive measurements of germination rate have become an essential requirement in the field of agriculture. Seed scientists and other biologists are interested in optical sensing technologies-based biological discoveries due to nondestructive detection capability. Optical coherence tomography (OCT) has recently emerged as a powerful method for biological and plant material discoveries. We report an extended application of OCT by monitoring the germination rate acceleration of chemically primed seeds. To validate the versatility of the method, Capsicum annum seeds were primed using three chemical compounds: sterile distilled water (SDW), butandiol, and 1-hexadecene. Monitoring was performed using a 1310-nm swept source OCT system. The results confirmed more rapid morphological variations in the seeds treated with 1-hexadecene medium than the seeds treated with SDW and butandiol within 8 consecutive days. In addition, fresh weight measurements (gold standard) of seeds were monitored for 15 days, and the obtained results were correlated with the OCT results. Thus, such a method can be used in various agricultural fields, and OCT shows potential as a rigorous sensing method for selecting the optimal plant growth-promoting chemical compounds rapidly, when compared with the gold standard methods.

Mutagenic activities of metal compounds in bacteria

Energy Technology Data Exchange (ETDEWEB)

Nishioka, H

1975-01-01

Environmental contaminations by certain metal compounds are bringing about serious problems to human health, including genetic hazards. It has been reported that some compounds of iron, manganese and mercury induce point mutations in microorganisms. Also it has been observed that those of aluminum, antimony, arsenic, cadmium, lead and tellurium cause chromosome aberrations in plants, insects and cultured human cells. The mechanism of mutation induction by these metals remains, however, still obscure. For screening of chemical mutagens, Kada et al, recently developed a simple and efficient method named rec-assay by observing differential growth sensitivities to drugs in wild and recombination-deficient strains of Bacillus subtilis. When a chemical is more inhibitory for Rec/sup -/ than for Rec/sup +/ cells, it is reasonable to suspect mutagenicity based on its DNA-damaging capacity. In the present report, 56 metal compounds were tested by the rec-assay. Compounds showing positive results in the assay such as potassium dichromate (K/sub 2/Cr/sub 2/O/sub 7/), ammonium molybdate ((NH/sub 4/)/sub 6/Mo/sub 7/O/sub 24/) and sodium arsenite (NaAsO/sub 2/) were then examined as to their capacities to induce reversions in E. coli Trp/sup -/ strains possessing different DNA repair pathways. 11 references, 3 tables.

Analysis of isoelectron isonuclear series of holovalent tetraelectron compounds as a system of bicomponent chemical compounds

International Nuclear Information System (INIS)

Vigdorovich, V.N.; Dzhuraev, T.D.

1985-01-01

Analogs and prototypes of the compounds supplementing the system of isoelectron isonuclear series of holovalent tetraelectron compounds by Gorunova are revealed. The investigation of all series of tetraelectron ovalenthol compounds allows one to supplement the variety of known series used for regular tracing and forecasting of compound properties (series of cation and anion substitutions by isonuclear series of the A 4 B 4 , A 3 B 5 , A 1 B 7 type and others compounds. The above series for medium ordinal numbers anti Z equal 10, 14, 18, 23 and 36 permit to illustrate the possibility of existence of such analogs or series, for example for the compounds of the type A 3 -- B 5 :AlN-BP or Z=1(f AlP-ScN-BV (for Z=14), ScP-AlV (for Z=18), GaP-AlAs-YN-BNb ( for Z=23) and YAs-GaNb-InV-ScSb-LaP-AlPr (for Z=36)

Stechiometric neodymium compounds as new materials for light sources in integrated optics

International Nuclear Information System (INIS)

Malinowski, M.

1981-01-01

Short review of physico-chemical properties of stechiometric neodymium compounds has been presented. Several constructions of minilasers as promising light sources for integrated optics devices have been described. (author)

Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines.

Science.gov (United States)

Tian, Sheng; Li, Youyong; Wang, Junmei; Xu, Xiaojie; Xu, Lei; Wang, Xiaohong; Chen, Lei; Hou, Tingjun

2013-01-21

In order to better understand the structural features of natural compounds from traditional Chinese medicines, the scaffold architectures of drug-like compounds in MACCS-II Drug Data Report (MDDR), non-drug-like compounds in Available Chemical Directory (ACD), and natural compounds in Traditional Chinese Medicine Compound Database (TCMCD) were explored and compared. First, the different scaffolds were extracted from ACD, MDDR and TCMCD by using three scaffold representations, including Murcko frameworks, Scaffold Tree, and ring systems with different complexity and side chains. Then, by examining the accumulative frequency of the scaffolds in each dataset, we observed that the Level 1 scaffolds of the Scaffold Tree offer advantages over the other scaffold architectures to represent the scaffold diversity of the compound libraries. By comparing the similarity of the scaffold architectures presented in MDDR, ACD and TCMCD, structural overlaps were observed not only between MDDR and TCMCD but also between MDDR and ACD. Finally, Tree Maps were used to cluster the Level 1 scaffolds of the Scaffold Tree and visualize the scaffold space of the three datasets. The analysis of the scaffold architectures of MDDR, ACD and TCMCD shows that, on average, drug-like molecules in MDDR have the highest diversity while natural compounds in TCMCD have the highest complexity. According to the Tree Maps, it can be observed that the Level 1 scaffolds present in MDDR have higher diversity than those presented in TCMCD and ACD. However, some representative scaffolds in MDDR with high frequency show structural similarities to those in TCMCD and ACD, suggesting that some scaffolds in TCMCD and ACD may be potentially drug-like fragments for fragment-based and de novo drug design.

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.

Aromatic chemical feedstocks from coal

Energy Technology Data Exchange (ETDEWEB)

Collin, G

1982-06-01

Liquid byproducts of coal carbonization meet some 25% of the world demand for aromatic chemicals, currently at approx. 30 million t/a, in particular 15% of the demand for benzene and over 95% of the demand for condensed aromatics and heteroaromatics. Industrial processing of the aromatic byproducts of coal pressure gasification is carried out to only a minor extent. Other methods that may be employed in future to obtain carbochemical aromatic compounds are solvolysis and supercritical gas extraction, the catalytic liquid-phase hydrogenation and hydropyrolysis of coal, which also permit recovery of benzene and homologues, phenols, and condensed and partially hydrogenated aromatics, and the synthesis of aromatics using methanol as the key compound. As with the present means of obtaining aromatic chemicals from coal, the processes that may in the future be applied on an industrial scale to obtain pure aromatics will only be economically feasible if linked with the manufacture of other mass products and combined with the present production of carbochemical aromatics.

Nomenclature on an inorganic compound

International Nuclear Information System (INIS)

1998-10-01

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.

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.

Metabolic engineering is key to a sustainable chemical industry.

Science.gov (United States)

Murphy, Annabel C

2011-08-01

The depletion of fossil fuel stocks will prohibit their use as the main feedstock of future industrial processes. Biocatalysis is being increasingly used to reduce fossil fuel reliance and to improve the sustainability, efficiency and cost of chemical production. Even with their current small market share, biocatalyzed processes already generate approximately US$50 billion and it has been estimated that they could be used to produce up to 20% of fine chemicals by 2020. Until the advent of molecular biological technologies, the compounds that were readily accessible from renewable biomass were restricted to naturally-occurring metabolites. However, metabolic engineering has considerably broadened the range of compounds now accessible, providing access to compounds that cannot be otherwise reliably sourced, as well as replacing established chemical processes. This review presents the case for continued efforts to promote the adoption of biocatalyzed processes, highlighting successful examples of industrial chemical production from biomass and/or via biocatalyzed processes. A selection of emerging technologies that may further extend the potential and sustainability of biocatalysis are also presented. As the field matures, metabolic engineering will be increasingly crucial in maintaining our quality of life into a future where our current resources and feedstocks cannot be relied upon.

IMS software developments for the detection of chemical warfare agent

Science.gov (United States)

Klepel, ST.; Graefenhain, U.; Lippe, R.; Stach, J.; Starrock, V.

1995-01-01

Interference compounds like gasoline, diesel, burning wood or fuel, etc. are presented in common battlefield situations. These compounds can cause detectors to respond as a false positive or interfere with the detector's ability to respond to target compounds such as chemical warfare agents. To ensure proper response of the ion mobility spectrometer to chemical warfare agents, two special software packages were developed and incorporated into the Bruker RAID-1. The programs suppress interferring signals caused by car exhaust or smoke gases resulting from burning materials and correct the influence of variable sample gas humidity which is important for detection and quantification of blister agents like mustard gas or lewisite.

Analysis of isoelectron isonuclear series of holovalent tetraelectron compounds as a system of bicomponent chemical compounds

Energy Technology Data Exchange (ETDEWEB)

Vigdorovich, V.N.; Dzhuraev, T.D.

1985-03-01

Analogs and prototypes of the compounds supplementing the system of isoelectron isonuclear series of holovalent tetraelectron compounds by Gorunova are revealed. The investigation of all series of tetraelectron ovalenthol compounds allows one to supplement the variety of known series used for regular tracing and forecasting of compound properties (series of cation and anion substitutions by isonuclear series of the A/sup 4/B/sup 4/, A/sup 3/B/sup 5/, A/sup 1/B/sup 7/ type and others compounds. The above series for medium ordinal numbers anti Z equal 10, 14, 18, 23 and 36 permit to illustrate the possibility of existence of such analogs or series, for example for the compounds of the type A/sup 3/-- B/sup 5/:AlN-BP or Z=1(f AlP-ScN-BV (for Z=14), ScP-AlV (for Z=18), GaP-AlAs-YN-BNb (for Z=23) and YAs-GaNb-InV-ScSb-LaP-AlPr (for Z=36).

Identification of organic compounds migrating from polyethylene pipelines into drinking water

DEFF Research Database (Denmark)

Brocca, D.; Arvin, Erik; Mosbæk, Hans

2002-01-01

A study of the diffusion of organic additives from four polyethylene (PE) materials into drinking water was conducted. Various structures of organic chemicals were identified in the water extracts by means of gas chromatography–mass spectrometry analysis. Most of them presented a basic common......, in order to investigate the origin of the chemicals detected in the water samples. Consequently, the presence of some of the compounds was attributed to impurities or by-products of typical phenolic additives used as antioxidants in pipeline production. Finally, the occurrence of the identified chemicals...... was tested under field conditions, i.e. in water samples from newly installed pipelines in a distribution system. Here, the presence of three of the compounds identified in vitro was detected. r 2002 Elsevier Science Ltd. All rights reserved....

Vulnerability assessment of chemical industry facilities in South Korea based on the chemical accident history

Science.gov (United States)

Heo, S.; Lee, W. K.; Jong-Ryeul, S.; Kim, M. I.

2016-12-01

The use of chemical compounds are keep increasing because of their use in manufacturing industry. Chemical accident is growing as the consequence of the chemical use increment. Devastating damages from chemical accidents are far enough to aware people's cautious about the risk of the chemical accident. In South Korea, Gumi Hydrofluoric acid leaking accident triggered the importance of risk management and emphasized the preventing the accident over the damage reducing process after the accident occurs. Gumi accident encouraged the government data base construction relate to the chemical accident. As the result of this effort Chemical Safety-Clearing-house (CSC) have started to record the chemical accident information and damages according to the Harmful Chemical Substance Control Act (HCSC). CSC provide details information about the chemical accidents from 2002 to present. The detail informations are including title of company, address, business type, accident dates, accident types, accident chemical compounds, human damages inside of the chemical industry facilities, human damage outside of the chemical industry facilities, financial damages inside of the chemical industry facilities, and financial damages outside of the chemical industry facilities, environmental damages and response to the chemical accident. Collected the chemical accident history of South Korea from 2002 to 2015 and provide the spatial information to the each accident records based on their address. With the spatial information, compute the data on ArcGIS for the spatial-temporal analysis. The spatial-temporal information of chemical accident is organized by the chemical accident types, damages, and damages on environment and conduct the spatial proximity with local community and environmental receptors. Find the chemical accident vulnerable area of South Korea from 2002 to 2015 and add the vulnerable area of total period to examine the historically vulnerable area from the chemical accident in

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)

Identification of isomers of organometallic compounds

Energy Technology Data Exchange (ETDEWEB)

Mbue, Sona Peter; Cho, Kwang Hwi [Dept. of Bioinformatics and Life Science, School of Systems Biomedical Science, Soongsil University,Seoul (Korea, Republic of)

2015-06-15

The yaChI is a newly suggested chemical naming system. However, yaChI is a derivative of the IUPAC InChI with a modified algorithm that includes additional layers of chemical structure information. Consequently, yaChI string contains more structure details while preserving the original structure file information and can distinctively identify very closely related compounds reducing the chances of ambiguity in chemical compound databases as opposed to the general SMILES, InChI, and InChIKey. This study examines the relative performances of yaChI, SMILES, InChI, and InChIKey in duplication check for isomers. For simplicity, a small data set of 28 organometallic compounds (structural isomers of Rh-containing compounds) subdivided into three major groups (A, B, and C) based on the number and the type of ligands attached to the center atom was used to study the performances of each encoding scheme in describing chemical structures. SMILES, InChI, and InChIKey were generated using Openbabel and RDkit, whereas yaChI strings were generated with in-house program. Strings generated from SMILES, InChI, and InChIKey though different, resulted to only three unique chemical identifiers, with each belonging to one group indicating the presence of only three unique compounds in the study data. However, yaChI results depicted that all structures in each group are indeed unique and differ among themselves as well as those from other groups, mapping each structure with a unique identifier given a total number of 28 unique structures in the study data. This high perception of yaChI probe justifies its accuracy and reliability in duplication check among closely related compounds especially structures exhibiting stereo properties.

Identification of new candidate drugs for lung cancer using chemical-chemical interactions, chemical-protein interactions and a K-means clustering algorithm.

Science.gov (United States)

Lu, Jing; Chen, Lei; Yin, Jun; Huang, Tao; Bi, Yi; Kong, Xiangyin; Zheng, Mingyue; Cai, Yu-Dong

2016-01-01

Lung cancer, characterized by uncontrolled cell growth in the lung tissue, is the leading cause of global cancer deaths. Until now, effective treatment of this disease is limited. Many synthetic compounds have emerged with the advancement of combinatorial chemistry. Identification of effective lung cancer candidate drug compounds among them is a great challenge. Thus, it is necessary to build effective computational methods that can assist us in selecting for potential lung cancer drug compounds. In this study, a computational method was proposed to tackle this problem. The chemical-chemical interactions and chemical-protein interactions were utilized to select candidate drug compounds that have close associations with approved lung cancer drugs and lung cancer-related genes. A permutation test and K-means clustering algorithm were employed to exclude candidate drugs with low possibilities to treat lung cancer. The final analysis suggests that the remaining drug compounds have potential anti-lung cancer activities and most of them have structural dissimilarity with approved drugs for lung cancer.

A methodology for ranking and hazard identification of xenobiotic organic compounds in urban stormwater

DEFF Research Database (Denmark)

Baun, Anders; Eriksson, Eva; Ledin, Anna

2006-01-01

The paper presents a novel methodology (RICH, Ranking and Identification of Chemical Hazards) for ranking and identification of xenobiotic organic compounds of environmental concern in stormwater discharged to surface water. The RICHmethod is illustrated as a funnel fitted with different filters...... in hazard/risk assessments, a justified list of stormwater priority pollutants which must be included in hazard/risk assessments, and a list of compounds which may be present in discharged stormwater, but cannot be evaluated due to lack of data. The procedure was applied to 233 xenobiotic organic chemicals...... with xenobiotic organic compounds (XOCs) found in urban stormwater, but it may be transferred to other environmental compartments and problems. Thus, the RICH procedure can be used as a stand-alone tool for selection of potential priority pollutants or it can be integrated in larger priority setting frameworks....

Chemical stability and in chemico reactivity of 24 fragrance ingredients of concern for skin sensitization risk assessment.

Science.gov (United States)

Avonto, Cristina; Wang, Mei; Chittiboyina, Amar G; Vukmanovic, Stanislav; Khan, Ikhlas A

2018-02-01

Twenty-four pure fragrance ingredients have been identified as potential concern for skin sensitization. Several of these compounds are chemically unstable and convert into reactive species upon exposure to air or light. In the present work, a systematic investigation of the correlation between chemical stability and reactivity has been undertaken. The compounds were subjected to forced photodegradation for three months and the chemical changes were studied with GC-MS. At the end of the stability study, two-thirds of the samples were found to be unstable. The generation of chemically reactive species was investigated using the in chemico HTS-DCYA assay. Eleven and fourteen compounds were chemically reactive before and after three months, respectively. A significant increase in reactivity upon degradation was found for isoeugenol, linalool, limonene, lyral, citronellol and geraniol; in the same conditions, the reactivity of hydroxycitronellal decreased. The non-reactive compounds α-isomethyl ionone, benzyl alcohol, amyl cinnamal and farnesol became reactive after photo-oxidative degradation. Overall, forced degradation resulted in four non-reactive fragrance compounds to display in chemico thiol reactivity, while ten out of 24 compounds remained inactive. Chemical degradation does not necessarily occur with generation of reactive species. Non-chemical activation may be involved for the 10 stable unreactive compounds. Copyright © 2017 Elsevier Ltd. All rights reserved.

Low temperature radio-chemical energy conversion processes

International Nuclear Information System (INIS)

Gomberg, H.J.

1986-01-01

This patent describes a radio-chemical method of converting radiated energy into chemical energy form comprising the steps of: (a) establishing a starting chemical compound in the liquid phase that chemically reacts endothermically to radiation and heat energy to produce a gaseous and a solid constituent of the compound, (b) irradiating the compound in its liquid phase free of solvents to chemically release therefrom in response to the radiation the gaseous and solid constituents, (c) physically separating the solid and gaseous phase constituents from the liquid, and (d) chemically processing the constituents to recover therefrom energy stored therein by the irradiation step (b)

Ion mobility spectrometer for online monitoring of trace compounds

International Nuclear Information System (INIS)

Li, F.; Xie, Z.; Schmidt, H.; Sielemann, S.; Baumbach, J.I.

2002-01-01

The principle, character and developments of the instrumentation of ion mobility spectrometry are reviewed. The application of ion mobility spectrometers in monitoring chemical warfare agents, explosives, drugs, environmental hazardous compounds and industrial process control are discussed. Process applications with respect to miniaturization of the instrument are presented

Platinum-195 nuclear magnetic resonance of organometallic compounds

OpenAIRE

Ursini, Cleber Vinicius

1997-01-01

A brief review of 195Pt NMR is presented, focusing organometallic compounds. This article gives initially basic information of NMR processes involving 195Pt nucleus. It is followed by a discussion of the factors which affect the chemical shifts and coupling constants. Finally, some aspects of 195Pt NMR of solids are commented.

Selected chemical compounds in firm and mellow persimmon fruit before and after the drying process.

Science.gov (United States)

Senica, Mateja; Veberic, Robert; Grabnar, Jana Jurhar; Stampar, Franci; Jakopic, Jerneja

2016-07-01

Persimmon is a seasonal fruit and only available in fresh form for a short period of each year. In addition to freezing, drying is the simplest substitute for the fresh fruit and accessible throughout the year. The effect of mellowing and drying was evaluated in 'Tipo' persimmon, an astringent cultivar. 'Tipo' firm fruit contained high levels of tannins (1.1 mg g(-1) DW), which were naturally decreased to 0.2 mg g(-1) DW after mellowing. The drying process greatly impacted the contents of carotenoids, total phenols, individual phenolics, tannins, organic acids, sugars and colour parameters in firm and mellow fruit. The reduction of tannins, phenolic compounds and organic acids were accompanied by the increase of sugars and carotenoids, improving the colour of the analysed samples. These results showed that the drying process improved the quality of persimmon products and extended their shelf life. © 2015 Society of Chemical Industry. © 2015 Society of Chemical Industry.

The plutonium: brief presentation of its nuclear, physical and chemical properties

International Nuclear Information System (INIS)

Madic, C.

1993-01-01

In this text we give a brief presentation of the nuclear properties (isotopes, isotopic composition of spent fuels, decay), of the physical properties (phase diagrams, alloys) and of the chemical properties (complexes, solvent extraction) of the plutonium

Chemical thermodynamics of uranium

International Nuclear Information System (INIS)

Grenthe, I.; Fuger, J.; Lemire, R.J.; Muller, A.B.; Nguyen-Trung Cregu, C.; Wanner, H.

1992-01-01

A comprehensive overview on the chemical thermodynamics of those elements that are of particular importance in the safety assessment of radioactive waste disposal systems is provided. This is the first volume in a series of critical reviews to be published on this subject. The book provides an extensive compilation of chemical thermodynamic data for uranium. A description of procedures for activity corrections and uncertainty estimates is given. A critical discussion of data needed for nuclear waste management assessments, including areas where significant gaps of knowledge exist is presented. A detailed inventory of chemical thermodynamic data for inorganic compounds and complexes of uranium is listed. Data and their uncertainty limits are recommended for 74 aqueous complexes and 199 solid and 31 gaseous compounds containing uranium, and on 52 aqueous and 17 solid auxiliary species containing no uranium. The data are internally consistent and compatible with the CODATA Key Values. The book contains a detailed discussion of procedures used for activity factor corrections in aqueous solution, as well as including methods for making uncertainty estimates. The recommended data have been prepared for use in environmental geochemistry. Containing contributions written by experts the chapters cover various subject areas such a s: oxide and hydroxide compounds and complexes, the uranium nitrides, the solid uranium nitrates and the arsenic-containing uranium compounds, uranates, procedures for consistent estimation of entropies, gaseous and solid uranium halides, gaseous uranium oxides, solid phosphorous-containing uranium compounds, alkali metal uranates, uncertainties, standards and conventions, aqueous complexes, uranium minerals dealing with solubility products and ionic strength corrections. The book is intended for nuclear research establishments and consulting firms dealing with uranium mining and nuclear waste disposal, as well as academic and research institutes

A comparison of the chemical constituents of Barbadian medicinal plants within their respective plant families with established drug compounds and phytochemicals used to treat communicable and non-communicable diseases.

Science.gov (United States)

Cohall, D; Carrington, S

2012-01-01

Barbados has a strong base in the practice of folklore botanical medicines. Consistent with the rest of the Caribbean region, the practice is criticized due to lack of evidence on the efficacy and safety testing. The objectives of this review article are i) to categorize and identify plants by their possible indications and their scientific classification and ii) to determine if the chemical constituents of the plants will be able to provide some insight into their possible uses in folklore medicine based on existing scientific research on their chemical constituents and also by their classification. A review of the folklore botanical medicines of Barbados was done. Plants were primarily grouped based on their use to treat particular communicable and non-communicable diseases. Plants were then secondarily grouped based on their families. The chemical profiles of the plants were then compared to established drug compounds currently approved for the conventional treatment of illnesses and also to established phytochemicals. The extensive literature review identified phytochemical compounds in particular plants used in Barbadian folklore medicine. Sixty-six per cent of reputed medicinal plants contain pharmacologically active phytochemicals; fifty-one per cent of these medicinal plants contain phytochemicals with activities consistent with their reported use. Folklore botanical medicine is well grounded on investigation of the scientific rationale. The research showed that fifty-one per cent of the identified medicinal plants have chemical compounds which have been identified to be responsible for its associated medicinal activity. To a lesser extent, approved drug compounds from drug regulatory bodies with similar chemical structure to the bioactive compounds in the plants proved to validate the use of some of these plants to treat illnesses.

Evaluation of Predicted and Observed Data on Biotransformation of Twenty-Nine Trace Organic Chemicals

KAUST Repository

Bertolini, Maria

2011-07-01

Trace organic chemicals present in household products, pesticides, pharmaceuticals and personal care products may have adverse ecotoxicological effects once they are released to the environment. These chemicals are usually transported with the sewage to wastewater treatment facilities, where they might be attenuated depending on the degree of treatment applied prior to discharge to receiving streams. This study evaluates the removal performance of 29 trace organic compounds during two different activated sludge treatment systems. Predominant attenuation processes such as biotransformation and sorption for the target compounds were identified. Biotransformation rate constants determined in this study were used to assess removal of compounds from other treatment plants with similar operational conditions, using data gathered from the literature. The commercial software Catalogic was applied to predict environmental fate of chemicals. The software program consisted of four models able to simulate molecular transformations and to generate degradation trees. In order to assess the accuracy of this program in predicting biotransformation, one biodegradation model is used to contrast predicted degradation pathway with metabolic pathways reported in the literature. The predicted outcome was correct for more than 40 percent of the 29 targeted substances, while 38 percent of the chemicals exhibited some degree of lower agreement between predicted and observed pathways. Percent removal data determined for the two treatment facilities was compared with transformation probability output from Catalogic. About 80 percent of the 29 compounds exhibited a good correlation between probability of transformation of the parent compound and percent removal data from the two treatment plants (R2 = 0.82 and 0.9). Based upon findings for 29 trace organic chemicals regarding removal during activated sludge treatment, attacked fragments present in their structures, predicted data from

Chemical Stimulation of Engineered Geothermal Systems

Energy Technology Data Exchange (ETDEWEB)

Rose, Peter, E.

2008-08-08

The objective of this project is to design, develop and demonstrate methods for the chemical stimulation of candidate EGS reservoirs as well as the chemical treatment of mineral-scaled wellbores. First, a set of candidate chemical compounds capable of dissolving calcite was identified. A series of tests was then performed on each candidate in order to screen it for thermal stability and reactivity towards calcite. A detailed analysis was then performed on each compound that emerged from the screening tests in order to characterize its decay kinetics and reaction kinetics as functions of temperature and chemical composition. From among the compounds emerging from the laboratory studies, one compounds was chosen for a field experiment in order to verify the laboratory predictions.

The role of mineral elements and other chemical compounds used in balneology: data from double-blind randomized clinical trials

Science.gov (United States)

Morer, Carla; Roques, Christian-François; Françon, Alain; Forestier, Romain; Maraver, Francisco

2017-12-01

The aims of this study were to conduct a systematic literature review on balneotherapy about the specific therapeutic role of mineral elements and other chemical compounds of mineral waters and derivate peloids/muds and to discuss the study methods used to evaluate it (in musculoskeletal conditions). We searched Medline by PubMed using the following key words: "spa therapy" "balneotherapy" "mud" "peloid" "mud pack Therapy" in combination with "randomized controlled trial" "double blind trial." We also reviewed the reference list of articles retrieved by the Medline search. We selected the double-blind randomized clinical trials that assessed the effects of mineral water or mud treatments compared to tap water, attenuated peloid/mud therapy or similar treatments without the specific minerals or chemical compounds of the treatment group ("non-mineral"). We evaluated the internal validity and the quality of the statistical analysis of these trials. The final selection comprised 27 double-blind randomized clinical trials, 20 related to rheumatology. A total of 1118 patients with rheumatological and other musculoskeletal diseases were evaluated in these studies: 552 of knee osteoarthritis, 47 of hand osteoarthritis, 147 chronic low back pain, 308 of reumathoid arthritis, and 64 of osteoporosis; 293 of these participants were assigned to the experimental groups of knee osteoarthritis, 24 in hand osteoarthritis, 82 of low back pain, 152 with reumathoid arthritis, and 32 with osteoporosis. They were treated with mineral water baths and/or mud/peloid (with or without other forms of treatment, like physical therapy, exercise…). The rest were allocated to the control groups; they received mainly tap water and/or "non-mineral" mud/peloid treatments. Mineral water or mud treatments had better and longer improvements in pain, function, quality of life, clinical parameters, and others in some rheumatologic diseases (knee and hand osteoarthritis, chronic low back pain

Identification of organic compounds migrating from polyethylene pipelines into drinking water.

Science.gov (United States)

Brocca, D; Arvin, E; Mosbaek, H

2002-09-01

A study of the diffusion of organic additives from four polyethylene (PE) materials into drinking water was conducted. Various structures of organic chemicals were identified in the water extracts by means of gas chromatography-mass spectrometry analysis. Most of them presented a basic common structure characterised by a phenolic ring typically substituted with hindered alkyl groups in positions 2 and 6 on the aromatic ring. The structures attributed to some of the chemicals have been confirmed using commercial or purposely synthesised standards. Unprocessed granules of raw PE were also analysed, in order to investigate the origin of the chemicals detected in the water samples. Consequently, the presence of some of the compounds was attributed to impurities or by-products of typical phenolic additives used as antioxidants in pipeline production. Finally, the occurrence of the identified chemicals was tested under field conditions, i.e. in water samples from newly installed pipelines in a distribution system. Here, the presence of three of the compounds identified in vitro was detected.

Theoretical Study of Indium Compounds of Interest for Organometallic Chemical Vapor Deposition

Science.gov (United States)

Cardelino, B. H.; Moore, C. E.; Cardelino, C. A.; Frazier, D. O.; Backmann, K. J.

2000-01-01

The structural. electronic and therinochemical properties of indium compounds which are of interest in halide transport and organometallic chemical vapor deposition processes have been studied by ab initio and statistical mechanics methods. The compounds reported include: indium halides and hydrides (InF, InCl, InCl3, InH, InH2, InH3); indium clusters (In2, In3); methylindium, dimethylindium, and their hydrogen derivatives [In(CH3), In(CH3)H, In(CH3)H2, In(CH3)2, In(CH3)2H]; dimethyl-indium dimer [In2(CH3)4], trimethyl-indium [In(CH3)3]; dehydrogenated methyl, dimethyl and trimethylindium [In(CH3)2CH2, In(CH3)CH2, In(CH2)], trimethylindium adducts with ammonia, trimethylamine and hydrazine [(CH3)3In:NH3, (CH3)3In:N(CH3)3, (CH3)3In:N(H2)N(H2)]; dimethylamino-indium and methylimino-indium [In(CH3)2(NH2), In(CH3)(NH)]; indium nitride and indium nitride dimer (InN, In2N2), indium phosphide, arsenide and antimonide ([InP, InAs, InSb). The predicted electronic properties are based on density functional theory calculations; the calculated thermodynamic properties are reported following the format of the JANAF (Joint Army, Navy, NASA, Air Force) Tables. Equilibrium compositions at two temperatures (298 and 1000 K) have been analyzed for groups of competing simultaneous reactions.

Peroxide organometallic compounds and their transformations

International Nuclear Information System (INIS)

Razuvaev, G.A.; Brilkina, T.G.

1976-01-01

A survey is given experimental works on synthesis and reactions of peroxide organometallic compounds. Reactions have been considered of organometallic compounds with oxygen and organic peroxides which result in formation of both peroxide and non-peroxide products. Possible routes and mechanisms of chemical transformations of peroxide organometallic compounds have been discussed. Reactions of organometallic compounds with oxygen and peroxides have been considered

Evaluation of processed green and ripe mango peel and pulp flours (Mangifera indica var. Chokanan) in terms of chemical composition, antioxidant compounds and functional properties.

Science.gov (United States)

Abdul Aziz, Noor Aziah; Wong, Lee Min; Bhat, Rajeev; Cheng, Lai Hoong

2012-02-01

Mango is a highly perishable seasonal fruit and large quantities are wasted during the peak season as a result of poor postharvest handling procedures. Processing surplus mango fruits into flour to be used as a functional ingredient appears to be a good preservation method to ensure its extended consumption. In the present study, the chemical composition, bioactive/antioxidant compounds and functional properties of green and ripe mango (Mangifera indica var. Chokanan) peel and pulp flours were evaluated. Compared to commercial wheat flour, mango flours were significantly low in moisture and protein, but were high in crude fiber, fat and ash content. Mango flour showed a balance between soluble and insoluble dietary fiber proportions, with total dietary fiber content ranging from 3.2 to 5.94 g kg⁻¹. Mango flours exhibited high values for bioactive/antioxidant compounds compared to wheat flour. The water absorption capacity and oil absorption capacity of mango flours ranged from 0.36 to 0.87 g kg⁻¹ and from 0.18 to 0.22 g kg⁻¹, respectively. Results of this study showed mango peel flour to be a rich source of dietary fiber with good antioxidant and functional properties, which could be a useful ingredient for new functional food formulations. Copyright © 2011 Society of Chemical Industry.

Catalytic properties of niobium compounds

International Nuclear Information System (INIS)

Tanabe, K.; Iizuka, T.

1983-04-01

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) [pt

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

Dioxins and dioxin-like compounds in composts and digestates from European countries as determined by the in vitro bioassay and chemical analysis.

Science.gov (United States)

Beníšek, Martin; Kukučka, Petr; Mariani, Giulio; Suurkuusk, Gert; Gawlik, Bernd M; Locoro, Giovanni; Giesy, John P; Bláha, Luděk

2015-03-01

Aerobic composting and anaerobic digestion plays an important role in reduction of organic waste by transforming the waste into humus, which is an excellent soil conditioner. However, applications of chemical-contaminated composts on soils may have unwanted consequences such as accumulation of persistent compounds and their transfer into food chains. The present study investigated burden of composts and digestates collected in 16 European countries (88 samples) by the compounds causing dioxin-like effects as determined by use of an in vitro transactivation assay to quantify total concentrations of aryl hydrocarbon receptor-(AhR) mediated potency. Measured concentrations of 2,3,7,8-Tetrachlorodibeno-p-dioxin (2,3,7,8-TCDD) equivalents (TEQbio) were compared to concentrations of polycyclic aromatic hydrocarbons (PAHs) and selected chlorinated compounds, including polychlorinated dibenzo-p-dioxins/furans (PCDD/Fs), co-planar polychlorinated biphenyls (PCBs), indicator PCB congeners and organochlorine pesticides (OCPs). Median concentrations of TEQbio (dioxin-like compounds) determined by the in vitro assay in crude extracts of various types of composts ranged from 0.05 to 1.2 with a maximum 8.22μg (TEQbio)kg(-1) dry mass. Potencies were mostly associated with less persistent compounds such as PAHs because treatment with sulfuric acid removed bioactivity from most samples. The pan-European investigation of contamination by organic contaminants showed generally good quality of the composts, the majority of which were in compliance with conservative limits applied in some countries. Results demonstrate performance and added value of rapid, inexpensive, effect-based monitoring, and points out the need to derive corresponding effect-based trigger values for the risk assessment of complex contaminated matrices such as composts. Copyright © 2014 Elsevier Ltd. All rights reserved.

Building an R&D chemical registration system.

Science.gov (United States)

Martin, Elyette; Monge, Aurélien; Duret, Jacques-Antoine; Gualandi, Federico; Peitsch, Manuel C; Pospisil, Pavel

2012-05-31

Small molecule chemistry is of central importance to a number of R&D companies in diverse areas such as the pharmaceutical, nutraceutical, food flavoring, and cosmeceutical industries. In order to store and manage thousands of chemical compounds in such an environment, we have built a state-of-the-art master chemical database with unique structure identifiers. Here, we present the concept and methodology we used to build the system that we call the Unique Compound Database (UCD). In the UCD, each molecule is registered only once (uniqueness), structures with alternative representations are entered in a uniform way (normalization), and the chemical structure drawings are recognizable to chemists and to a cartridge. In brief, structural molecules are entered as neutral entities which can be associated with a salt. The salts are listed in a dictionary and bound to the molecule with the appropriate stoichiometric coefficient in an entity called "substance". The substances are associated with batches. Once a molecule is registered, some properties (e.g., ADMET prediction, IUPAC name, chemical properties) are calculated automatically. The UCD has both automated and manual data controls. Moreover, the UCD concept enables the management of user errors in the structure entry by reassigning or archiving the batches. It also allows updating of the records to include newly discovered properties of individual structures. As our research spans a wide variety of scientific fields, the database enables registration of mixtures of compounds, enantiomers, tautomers, and compounds with unknown stereochemistries.

Building an R&D chemical registration system

Directory of Open Access Journals (Sweden)

Martin Elyette

2012-05-01

Full Text Available Abstract Small molecule chemistry is of central importance to a number of R&D companies in diverse areas such as the pharmaceutical, nutraceutical, food flavoring, and cosmeceutical industries. In order to store and manage thousands of chemical compounds in such an environment, we have built a state-of-the-art master chemical database with unique structure identifiers. Here, we present the concept and methodology we used to build the system that we call the Unique Compound Database (UCD. In the UCD, each molecule is registered only once (uniqueness, structures with alternative representations are entered in a uniform way (normalization, and the chemical structure drawings are recognizable to chemists and to a cartridge. In brief, structural molecules are entered as neutral entities which can be associated with a salt. The salts are listed in a dictionary and bound to the molecule with the appropriate stoichiometric coefficient in an entity called “substance”. The substances are associated with batches. Once a molecule is registered, some properties (e.g., ADMET prediction, IUPAC name, chemical properties are calculated automatically. The UCD has both automated and manual data controls. Moreover, the UCD concept enables the management of user errors in the structure entry by reassigning or archiving the batches. It also allows updating of the records to include newly discovered properties of individual structures. As our research spans a wide variety of scientific fields, the database enables registration of mixtures of compounds, enantiomers, tautomers, and compounds with unknown stereochemistries.

Chemical Reductive Transformations of Synthetic Organic Compounds

National Research Council Canada - National Science Library

Peyton, Gary

2001-01-01

Advanced Oxidation Processes (AOPs) can be used to selectively remove DNT (2,4-dinitrotoluene) from a complex waste stream by adding a precursor compound such as ethanol which forms a reducing radical upon reaction with hydroxyl radical...

DNA-encoded chemical libraries - achievements and remaining challenges.

Science.gov (United States)

Favalli, Nicholas; Bassi, Gabriele; Scheuermann, Jörg; Neri, Dario

2018-04-23

DNA-encoded chemical libraries (DECLs) are collections of compounds, individually coupled to DNA tags serving as amplifiable identification barcodes. Since individual compounds can be identified by the associated DNA tag, they can be stored as a mixture, allowing the synthesis and screening of combinatorial libraries of unprecedented size, facilitated by the implementation of split-and-pool synthetic procedures or other experimental methodologies. In this review, we briefly present relevant concepts and technologies, which are required for the implementation and interpretation of screening procedures with DNA-encoded chemical libraries. Moreover, we illustrate some success stories, detailing how novel ligands were discovered from encoded libraries. Finally, we critically review what can realistically be achieved with the technology at the present time, highlighting challenges and opportunities for the future. © 2018 Federation of European Biochemical Societies.

Data banks of chemical substances and their toxicity

International Nuclear Information System (INIS)

Craig, D.K.

1992-01-01

Rapid proliferation in the development of new chemical compounds, coupled with the discovery and/or identification of those already in existence, has led to a significant need to investigate their physicochemical and biological properties, to document the knowledge gained, and to communicate that knowledge in as convenient a manner as possible. This paper presents and briefly discusses several prominent chemical databases

A new parameter to simultaneously assess antioxidant activity for multiple phenolic compounds present in food products.

Science.gov (United States)

Yang, Hong; Xue, Xuejia; Li, Huan; Tay-Chan, Su Chin; Ong, Seng Poon; Tian, Edmund Feng

2017-08-15

In this work, we established a new methodology to simultaneously assess the relative reaction rates of multiple antioxidant compounds in one experimental set-up. This new methodology hypothesizes that the competition among antioxidant compounds towards limiting amount of free radical (in this article, DPPH) would reflect their relative reaction rates. In contrast with the conventional detection of DPPH decrease at 515nm on a spectrophotometer, depletion of antioxidant compounds treated by a series of DPPH concentrations was monitored instead using liquid chromatography coupled with quadrupole time-of-flight (LC-QTOF). A new parameter, namely relative antioxidant activity (RAA), has been proposed to rank these antioxidants according to their reaction rate constants. We have investigated the applicability of RAA using pre-mixed standard phenolic compounds, and also extended this application to two food products, i.e. red wine and green tea. It has been found that RAA correlates well with the reported k values. This new parameter, RAA, provides a new perspective in evaluating antioxidant compounds present in food and herbal matrices. It not only realistically reflects the antioxidant activity of compounds when co-existing with competitive constituents; and it could also quicken up the discovery process in the search for potent yet rare antioxidants from many herbs of food/medicinal origins. Copyright © 2017 Elsevier Ltd. All rights reserved.

Chemical warfare agents.

Science.gov (United States)

Kuca, Kamil; Pohanka, Miroslav

2010-01-01

Chemical warfare agents are compounds of different chemical structures. Simple molecules such as chlorine as well as complex structures such as ricin belong to this group. Nerve agents, vesicants, incapacitating agents, blood agents, lung-damaging agents, riot-control agents and several toxins are among chemical warfare agents. Although the use of these compounds is strictly prohibited, the possible misuse by terrorist groups is a reality nowadays. Owing to this fact, knowledge of the basic properties of these substances is of a high importance. This chapter briefly introduces the separate groups of chemical warfare agents together with their members and the potential therapy that should be applied in case someone is intoxicated by these agents.

Fragmentation pathways and structural characterization of organophosphorus compounds related to the Chemical Weapons Convention by electron ionization and electrospray ionization tandem mass spectrometry.

Science.gov (United States)

Hosseini, Seyed Esmaeil; Saeidian, Hamid; Amozadeh, Ali; Naseri, Mohammad Taghi; Babri, Mehran

2016-12-30

For unambiguous identification of Chemical Weapons Convention (CWC)-related chemicals in environmental samples, the availability of mass spectra, interpretation skills and rapid microsynthesis of suspected chemicals are essential requirements. For the first time, the electron ionization single quadrupole and electrospray ionization tandem mass spectra of a series of O-alkyl N-[bis(dimethylamino)methylidene]-P-methylphosphonamidates (Scheme 1, cpd 4) were studied for CWC verification purposes. O-Alkyl N-[bis(dimethylamino)methylidene]-P-methylphosphonamidates were prepared through a microsynthetic method and were analyzed using electron ionization and electrospray ionization mass spectrometry with gas and liquid chromatography, respectively, as MS-inlet systems. General EI and ESI fragmentation pathways were proposed and discussed, and collision-induced dissociation studies of the protonated derivatives of these compounds were performed to confirm proposed fragment ion structures by analyzing mass spectra of deuterated analogs. Mass spectrometric studies revealed some interesting fragmentation pathways during the ionization process, such as McLafferty rearrangement, hydrogen rearrangement and a previously unknown intramolecular electrophilic aromatic substitution reaction. The EI and ESI fragmentation routes of the synthesized compounds 4 were investigated with the aim of detecting and identifying CWC-related chemicals during on-site inspection and/or off-site analysis and toxic chemical destruction monitoring. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Occurrence and distribution of pharmaceutically active and endocrine disrupting compounds in Singapore's marine environment: Influence of hydrodynamics and physical–chemical properties

International Nuclear Information System (INIS)

Bayen, Stéphane; Zhang, Hui; Desai, Malan Manish; Ooi, Seng Keat; Kelly, Barry C.

2013-01-01

The fate and exposure risks of pharmaceutically active compounds (PhACs) and endocrine disrupting chemicals (EDCs) in marine environments are not well-understood. In this study we developed a multi-residue analytical method for quantifying concentrations of forty target compounds in seawater from Singapore. Analyses of samples (n = 24) from eight sites showed the occurrence of several compounds, including gemfibrozil ( R ). Principal Components Analysis revealed a strong relationship between t R and contaminant concentrations. While source emissions are undoubtedly important, proximate distance to a wastewater treatment plant had little influence on concentrations. The site with the greatest t R , which exhibited the highest concentrations, is adjacent to Singapore's largest protected wetland reserve. The results highlight an important linkage between hydrodynamic behavior and contaminant exposure risks in complex coastal marine ecosystems. Highlights: •A field study of emerging contaminants in Singapore's coastal marine environment was conducted. •PhACs such as gemfibrozil, triclosan, carbamazepine and ibuprofen were frequently detected. •Site proximity to WWTP had little influence on ambient concentrations. •Contaminant concentrations were highly correlated to hydrodynamic residence time. •Coastal hydrodynamic behaviour greatly influences contaminant exposure risks. -- A field study demonstrates the influence of hydrodynamic residence time and physical–chemical properties on exposure risks of PhACs and EDCs in coastal marine ecosystems

Adsorption of aromatic compounds from the biodegradation of azo dyes on activated carbon

Science.gov (United States)

Faria, P. C. C.; Órfão, J. J. M.; Figueiredo, J. L.; Pereira, M. F. R.

2008-03-01

The adsorption of three selected aromatic compounds (aniline, sulfanilic acid and benzenesulfonic acid) on activated carbons with different surface chemical properties was investigated at different solution pH. A fairly basic commercial activated carbon was modified by means of chemical treatment with HNO 3, yielding an acid activated carbon. The textural properties of this sample were not significantly changed after the oxidation treatment. Equilibrium isotherms of the selected compounds on the mentioned samples were obtained and the results were discussed in relation to their surface chemistry. The influence of electrostatic and dispersive interactions involved in the uptake of the compounds studied was evaluated. The Freundlich model was used to fit the experimental data. Higher uptakes are attained when the compounds are present in their molecular form. In general, adsorption was disfavoured by the introduction of oxygen-containing groups on the surface of the activated carbon.

Application of advanced oxidation process by electron beam irradiation in the organic compounds degradation present in industrial effluents

International Nuclear Information System (INIS)

Duarte, Celina Lopes

1999-01-01

The inefficacy of conventional methods to destroy toxic organic compounds present in industrial effluent has taken the search for new technologies of treatment. he water irradiation is the most efficient process to generate radicals that mineralise these compounds. A study to evaluate the Advanced Oxidation Process by electron beam irradiation to treat industrial effluent with high toxic organic compounds concentration was carried out. Experiments were conducted using a Radiation Dynamics Electron Beam Accelerator with 1,5 MeV energy and 37 power. The effluent samples from a big industrial complex were irradiated using the IPEN's Liquid Effluent Irradiation Pilot Plant and the effluent samples from five steps of a Governmental Wastewater Treatment Plant from SABESP - ETE Suzano (industrial Receiver Unit, Coarse Bar Screens, Medium Bar Screens, Primary Sedimentation and Final Effluent), were irradiated in a batch system. The electron beam irradiation showed be efficient on destroying the organic compounds delivered in these effluents mainly chloroform, dichloroethane, methyl isobutyl ketone, benzene, toluene, xylene, phenol and in the decoloring of dyes present in some samples. To remove 90% of the most organic compounds was necessary a 20 kGy dose for industry's ETE, 20 kGy for IRU, CBS and MBS and 10 kGy to 20 kGy for PS and FE. (author)

ERDA's Chemical Energy Storage Program

Science.gov (United States)

Swisher, J. H.; Kelley, J. H.

1977-01-01

The Chemical Energy Storage Program is described with emphasis on hydrogen storage. Storage techniques considered include pressurized hydrogen gas storage, cryogenic liquid hydrogen storage, storage in hydride compounds, and aromatic-alicyclic hydrogen storage. Some uses of energy storage are suggested. Information on hydrogen production and hydrogen use is also presented. Applications of hydrogen energy systems include storage of hydrogen for utilities load leveling, industrial marketing of hydrogen both as a chemical and as a fuel, natural gas supplementation, vehicular applications, and direct substitution for natural gas.

Abstracts Book of Jubilee Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry

International Nuclear Information System (INIS)

2000-01-01

Scientific Assemblies of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry are most important chemical discussion forum organised annually in Poland. Basic as well as application studies in all chemical branches have been extensively presented. The next subjects was proposed as sections and symposia topics: organic chemistry, physical chemistry (chemical kinetics, catalysis, thermodynamics), membranes and membrane processes, biological chemistry, biotechnology, metalorganic compounds and complexes, polymer chemistry, crystallochemical study, spectroscopy in nowadays chemistry, supramolecular chemistry, chemistry and technology of coal, high-energetic materials, environment protection, didactics in chemistry, radiation chemistry, photochemistry, electrochemistry, chemistry and technology of carbohydrates, theoretical and computer chemistry, young scientists forum, history of chemistry

Abstracts Book of 41. Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry

International Nuclear Information System (INIS)

1998-01-01

Scientific Assembly of Polish Chemical Society and Association of Engineers and Technicians of Chemical Industry is the most important scientific forum of Polish Chemists. The state of the art in many basic, fundamental and applied investigations has been presented and discussed. The following scientific sessions and microsymposia have been proposed: theoretical chemistry; molecular interactions; metal compounds - chemical, physical, electronic and biological aspects; catalysis and surface physico-chemistry; polymers - radiochemistry, modifications, physics and analytical methods; organic and bioorganic chemistry; physico-chemistry of condensed matter; chemical metallurgy; environmental protection; inorganic technology; chemistry and technology of coal; radiation chemistry; analytical chemistry; chemical engineering; young scientists forum; chemical didactics; petrochemistry; energetic materials; membranes and membrane processes; medical chemistry

A Yeast/Drosophila Screen to Identify New Compounds Overcoming Frataxin Deficiency

Directory of Open Access Journals (Sweden)

Alexandra Seguin

2015-01-01

Full Text Available Friedreich’s ataxia (FA is a rare neurodegenerative disease which is very debilitating for the patients who progressively lose their autonomy. The lack of efficient therapeutic treatment of the disease strongly argues for urgent need to search for new active compounds that may stop the progression of the disease or prevent the appearance of the symptoms when the genetic defect is diagnosed early enough. In the present study, we used a yeast strain with a deletion of the frataxin homologue gene as a model of FA cells in a primary screen of two chemical libraries, a fraction of the French National Chemical Library (5500 compounds and the Prestwick collection (880 compounds. We ran a secondary screen on Drosophila melanogaster flies expressing reduced levels of frataxin during larval development. Half of the compounds selected in yeast appeared to be active in flies in this developmental paradigm, and one of the two compounds with highest activities in this assay partially rescued the heart dilatation phenotype resulting from heart specific depletion of frataxin. The unique complementarity of these two frataxin-deficient models, unicellular and multicellular, appears to be very efficient to select new compounds with improved selectivity, bringing significant perspectives towards improvements in FA therapy.

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.

Characterization of chemical compounds for dosimetry of the radiation in industrial processes; Caracterizacao de compostos quimicos para dosimetria das radiacaoes em processos industriais

Energy Technology Data Exchange (ETDEWEB)

Galante, Ana Maria Sisti

1999-07-01

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 {sup 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)

Evaluation of a Silicone Membrane as an Alternative to Human Skin for Determining Skin Permeation Parameters of Chemical Compounds.

Science.gov (United States)

Uchida, Takashi; Yakumaru, Masafumi; Nishioka, Keisuke; Higashi, Yoshihiro; Sano, Tomohiko; Todo, Hiroaki; Sugibayashi, Kenji

2016-01-01

We evaluated the effectiveness of a silicone membrane as an alternative to human skin using the skin permeation parameters of chemical compounds. An in vitro permeation study using 15 model compounds was conducted, and permeation parameters comprising permeability coefficient (P), diffusion parameter (DL(-2)), and partition parameter (KL) were calculated from each permeation profile. Significant correlations were obtained in log P, log DL(-2), and log KL values between the silicone membrane and human skin. DL(-2) values of model compounds, except flurbiprofen, in the silicone membrane were independent of the lipophilicity of the model compounds and were 100-fold higher than those in human skin. For antipyrine and caffeine, which are hydrophilic, KL values in the silicone membrane were 100-fold lower than those in human skin, and P values, calculated as the product of a DL(-2) and KL, were similar. For lipophilic compounds, such as n-butyl paraben and flurbiprofen, KL values for silicone were similar to or 10-fold higher than those in human skin, and P values for silicone were 100-fold higher than those in human skin. Furthermore, for amphiphilic compounds with log Ko/w values from 0.5 to 3.5, KL values in the silicone membrane were 10-fold lower than those in human skin, and P values for silicone were 10-fold higher than those in human skin. The silicone membrane was useful as a human skin alternative in an in vitro skin permeation study. However, depending on the lipophilicity of the model compounds, some parameters may be over- or underestimated.

Application of isotope-labelled compounds in the study of the chemical stability of pesticides

International Nuclear Information System (INIS)

Roesseler, M.; Luther, D.; Abendroth, H.C.; Koch, H.

1980-01-01

The user of pesticides requires specific biological modes of action from the corresponding commercial products. Impurities and degradation products may cause uncontrollable toxicological reactions. Profound knowledge of the chemical stability of the effective substance in question and its formulations under storage conditions as well as under those of analytical sample preparation and detection is required. Radioisotope labelled effective substances dimethoate and 1-butyl-amino-cyclohexane-phosphonic acid dibutyl ester are used to study storage stability of the pure effective substance and its formulations; effects of selected impurities, such as technical by-products, moisture or water content, binding or carrier materials, organic solvents, chemical stabilizers and other formulation components on storage properties; temperature dependence of storage stability; selection of suitable analytical techniques for quantitative determination of the effective substance without interference effects from any by-product; reduction of the necessary analytical expense; disclosure of sources of error in the application of usual analytical techniques; improvement of possibilities of an immediate and clearer discrimination between types and amounts of compounds in a chemical system consisting of one pesticide and its degradation or reaction products at the beginning and at the end of an experimental or reaction period. Radiochemical analytical techniques, such as radio thin-layer chromatography (also combined with liquid scintillation counting), radio gas chromatography, autoradiography and isotope dilution analysis were used. Results are discussed, especially of experiments on dimethoate and its technical by-products

APPROACH ON INTELLIGENT OPTIMIZATION DESIGN BASED ON COMPOUND KNOWLEDGE

Institute of Scientific and Technical Information of China (English)

Yao Jianchu; Zhou Ji; Yu Jun

2003-01-01

A concept of an intelligent optimal design approach is proposed, which is organized by a kind of compound knowledge model. The compound knowledge consists of modularized quantitative knowledge, inclusive experience knowledge and case-based sample knowledge. By using this compound knowledge model, the abundant quantity information of mathematical programming and the symbolic knowledge of artificial intelligence can be united together in this model. The intelligent optimal design model based on such a compound knowledge and the automatically generated decomposition principles based on it are also presented. Practically, it is applied to the production planning, process schedule and optimization of production process of a refining & chemical work and a great profit is achieved. Specially, the methods and principles are adaptable not only to continuous process industry, but also to discrete manufacturing one.

Potential Signatures of Semi-volatile Compounds Associated With Nuclear Processing

Energy Technology Data Exchange (ETDEWEB)

Probasco, Kathleen M.; Birnbaum, Jerome C.; Maughan, A. D.

2002-06-01

Semi-volatile chemicals associated with nuclear processes (e.g., the reprocessing of uranium to produce plutonium for nuclear weapons, or the separation of actinides from processing waste streams), can provide sticky residues or signatures that will attach to piping, ducting, soil, water, or other surface media. Volatile compounds, that are more suitable for electro-optical sensing, have been well studied. However, the semi-volatile compounds have not been well documented or studied. A majority of these semi-volatile chemicals are more robust than typical gaseous or liquid chemicals and can have lifetimes of several weeks, months, or years in the environment. However, large data gaps exist concerning these potential signature compounds and more research is needed to fill these data gaps so that important signature information is not overlooked or discarded. This report investigates key semi-volatile compounds associated with nuclear separations, identifies available chemical and physical properties, and discusses the degradation products that would result from hydrolysis, radiolysis and oxidation reactions on these compounds.

Studies on marine toxins: chemical and biological aspects

International Nuclear Information System (INIS)

Stonik, Valentin A; Stonik, Inna V

2010-01-01

The structures and mechanisms of biological action of the best known representatives of the main groups of marine toxins are presented. It is shown that many compounds have complex chemical structures and possess extremely high toxicities. Characteristic features of isolation, structure determination and syntheses of these compounds using the achievement of modern organic chemistry are discussed. The methods of identification and quantitative analysis of marine toxins are briefly reviewed.

A crystal chemical approach to superconductivity. I. A bond-valence sum analysis of inorganic compounds

International Nuclear Information System (INIS)

Liebau, Friedrich; Klein, Hans-Joachim; Wang, Xiqu

2011-01-01

A crystal-chemical approach to superconductivity is described that is intended to complement the corresponding physical approach. The former approach takes into account the distinction between the stoichiometric valence ( stoich V) and the structural valence ( struct V) which is represented by the bond-valence sums (BVS). Through calculations of BVS values from crystal-structure data determined at ambient temperature and pressure it has been found that in chalcogenides und pnictides of the transition metals Fe, Co, Ni, Mn, Hf, and Zr the atoms of the potential superconducting units yield values of vertical stroke BVS vertical stroke = vertical stroke struct V vertical stroke ≥ 1.11 x vertical stroke stoich V vertical stroke, whereas the atoms of the charge reservoirs have in general values of vertical stroke struct V vertical stroke stoich V vertical stroke. In corresponding compounds which contain the same elements but are not becoming superconducting, nearly all atoms are found to have vertical stroke struct V vertical stroke stoich V vertical stroke. For atoms of oxocuprates that are not becoming superconducting and for atoms of the charge reservoirs of oxocuprates that become superconducting, the relation vertical stroke struct V vertical stroke stoich V vertical stroke seems also to be fulfilled, with the exception of Ba. However, in several oxocuprates the relation vertical stroke struct V vertical stroke = 1.11 x vertical stroke stoich V vertical stroke for the atoms that become superconducting units is violated. These violations seem to indicate that in oxocuprates it is the local bond-valence distribution rather than the bond-valence sums that is essential for superconductivity. The present analysis can possibly be used to predict, by a simple consideration of ambient-T, P structures, whether a compound can become an unconventional superconductor at low T, under high P and/or by doping, or not. (orig.)

6 CFR 27.205 - Determination that a chemical facility “presents a high level of security risk.”

Science.gov (United States)

2010-01-01

... 6 Domestic Security 1 2010-01-01 2010-01-01 false Determination that a chemical facility âpresents... SECURITY, OFFICE OF THE SECRETARY CHEMICAL FACILITY ANTI-TERRORISM STANDARDS Chemical Facility Security Program § 27.205 Determination that a chemical facility “presents a high level of security risk.” (a...

Identification of specific organic contaminants in different units of a chemical production site.

Science.gov (United States)

Dsikowitzky, L; Botalova, O; al Sandouk-Lincke, N A; Schwarzbauer, J

2014-07-01

Due to the very limited number of studies dealing with the chemical composition of industrial wastewaters, many industrial organic contaminants still escape our view and consequently also our control. We present here the chemical characterization of wastewaters from different units of a chemical complex, thereby contributing to the characterization of industrial pollution sources. The chemicals produced in the investigated complex are widely and intensively used and the synthesis processes are common and applied worldwide. The chemical composition of untreated and treated wastewaters from the chemical complex was investigated by applying a non-target screening which allowed for the identification of 39 organic contaminants. According to their application most of them belonged to four groups: (i) unspecific educts or intermediates of industrial syntheses, (ii) chemicals for the manufacturing of pharmaceuticals, (iii) educts for the synthesis of polymers and resins, and (iv) compounds known as typical constituents of municipal sewage. A number of halogenated compounds with unknown toxicity and with very high molecular diversity belonged to the second group. Although these compounds were completely removed or degraded during wastewater treatment, they could be useful as "alarm indicators" for industrial accidents in pharmaceutical manufacturing units or for malfunctions of wastewater treatment plants. Three potential branch-specific indicators for polymer manufacturing were found in the outflow of the complex. Among all compounds, bisphenol A, which was present in the leachate water of the on-site waste deposit, occurred in the highest concentrations of up to 20 000 μg L(-1). The comparison of contaminant loads in the inflow and outflow of the on-site wastewater treatment facility showed that most contaminants were completely or at least significantly removed or degraded during the treatment, except two alkylthiols, which were enriched during the treatment process

Health promoting and sensory properties of phenolic compounds in food

Directory of Open Access Journals (Sweden)

Lívia de Lacerda de Oliveira

2014-12-01

Full Text Available Phenolic compounds have been extensively studied in recent years. The presence of these compounds in various foods has been associated with sensory and health promoting properties. These products from the secondary metabolism of plants act as defense mechanisms against environmental stress and attack by other organisms. They are divided into different classes according to their chemical structures. The objective of this study was to describe the different classes of phenolic compounds, the main food sources and factors of variation, besides methods for the identification and quantification commonly used to analyze these compounds. Moreover, the role of phenolic compounds in scavenging oxidative stress and the techniques of in vitro antioxidant evaluation are discussed. In vivo studies to evaluate the biological effects of these compounds and their impact on chronic disease prevention are presented as well. Finally, it was discussed the role of these compounds on the sensory quality of foods.

Other compounds isolated from Simira glaziovii and the 1H and 13C NMR chemical shift assignments of new 1-epi-castanopsol

International Nuclear Information System (INIS)

Araujo, Marcelo F. de; Vieira, Ivo J. Curcino; Braz-Filho, Raimundo; Carvalho, Mario G. de

2012-01-01

A new triterpene, 1-epi-castanopsol, besides eleven known compounds: sitosterol, stigmasterol, campesterol, lupeol, lupenone, simirane B, syringaresinol, scopoletin, isofraxidin, 6,7,8-trimethoxycoumarin and harman, were isolated from the wood of Simira glaziovii. The structures of the known compounds were defined by 1D, 2D 1 H, 13 C NMR spectra data analyses and comparison with literature data. The detailed spectral data analyses allowed the definition of the structure of the new 1-epi isomer of castanopsol and performance of 1 H and 13 C NMR chemical shift assignments. (author)

Bioactive compounds in different acerola fruit cultivares

Directory of Open Access Journals (Sweden)

Flávia Aparecida de Carvalho Mariano-Nasser

2017-08-01

Full Text Available The increased consumption of acerola in Brazil was triggered because it is considered as a functional food mainly for its high ascorbic acid content, but the fruit also has high nutritional value, high levels of phenolic compounds, total antioxidant activity, anthocyanins and carotenoids in its composition. The objective was to evaluate the chemical, physical-chemical and antioxidant activity of eight varieties of acerola tree. The acerolas used in the research were the harvest 2015, 8 varieties: BRS 235 - Apodi, Mirandópolis, Waldy - CATI 30, BRS 238 - Frutacor, Okinawa, BRS 236 - Cereja, Olivier and BRS 237 - Roxinha, from the Active Bank Germplasm APTA Regional Alta Paulista in Adamantina - SP. Avaluated the following attributes: pH, titratable acidity, soluble solids, reducing sugar, instrumental color, ascorbic acid, total phenolics, flavonoids and antioxidant activity. The design was completely randomized, 8 varieties and 3 replications of 20 fruits each. Acerola fruit of the analyzed varieties prove to be good sources of phenolic compounds and antioxidant activity, ensuring its excellent nutritional quality relative to combat free radicals. The variety BRS 236 - Cereja presents higher ascorbic acid content, antioxidant activity and phenolic compounds, and the lowest value for flavonoid, which was higher than the other cultivars, especially Olivier and Waldy CATI-30.

Chemical Composition of Pyroligneous Acid Obtained from Eucalyptus GG100 Clone

Directory of Open Access Journals (Sweden)

Alexandre S. Pimenta

2018-02-01

Full Text Available The present study aimed to characterize the chemical composition of pyroligneous acid (PA obtained from slow pyrolysis of the clone GG100 of Eucalyptus urophylla × Eucalyptus grandis. The efficiency of extraction of organic compounds by using different solvents—dichloromethane (DCM, diethyl ether (DE and ethyl acetate (EA—was evaluated. Wood discs were collected and carbonized at a heating rate of 1.25 °C/min until 450 °C. Pyrolysis gases were trapped and condensed, yielding a crude liquid product (CLP, which was refined to obtain pure PA. Then liquid–liquid extraction was carried out. Each extracted fraction was analyzed by GC-MS and the chemical compounds were identified. Experimental results showed that a larger number of chemical compounds could be extracted by using DCM and EA in comparison to diethyl ether DE. A total number of 93 compounds were identified, with phenolic compounds being the major group, followed by aldehydes and ketones, furans, pyrans and esters. Higher contents of guaiacol, phenol, cresols and furfural seem to explain the antibacterial and antifungal activity shown by PA, as reported previously in the literature. Experimental data indicated that the organic phase extracted from GG100 PA consists of a mixture of compounds similar to liquid smokes regularly used in the food industry.

No fluorinated compounds in the uranium conversion process: risk analysis and proposition of pictograms

International Nuclear Information System (INIS)

Jeronimo, Adroaldo Clovis; Oliveira, Wagner dos Santos

2012-01-01

The plants comprising the chemical conversion of uranium, which are part of the nuclear fuel cycle, present some risks, among others, because are associated with the non-fluorinated compounds handled in these processes. This study is the analysis of the risks associated with these compounds, i e, the non-fluorinated reactants and products, handled in different chemical processing plants, which include the production of uranium hexafluoride, while emphasizing the responsibilities and actions that fit to the chemical engineer with regard to minimizing risks during the various stages. The work is based on the experience gained during the development and mastery of the technology of production of uranium hexafluoride, the IPEN/ CNEN-SP, during the '80s, with the support of COPESP -Navy of Brazil. (author)

Deduction of the chemical state and the electronic structure of Nd{sub 2}Fe{sub 14}B compound from X-ray photoelectron spectroscopy core-level and valence-band spectra

Energy Technology Data Exchange (ETDEWEB)

Wang, Jing; Liang, Le [School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Zhang, Lanting, E-mail: lantingzh@sjtu.edu.cn, E-mail: lmsun@sjtu.edu.cn [School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Hirano Institute for Materials Innovation, Shanghai Jiao Tong University, Shanghai 200240 (China); Sun, Limin, E-mail: lantingzh@sjtu.edu.cn, E-mail: lmsun@sjtu.edu.cn [Instrumental Analysis Center, Shanghai Jiao Tong University, Shanghai 200240 (China); Hirano, Shinichi [Hirano Institute for Materials Innovation, Shanghai Jiao Tong University, Shanghai 200240 (China)

2014-10-28

Characterization of chemical state and electronic structure of the technologically important Nd{sub 2}Fe{sub 14}B compound is attractive for understanding the physical nature of its excellent magnetic properties. X-ray photoelectron spectroscopy (XPS) study of such rare-earth compound is important and also challenging due to the easy oxidation of surface and small photoelectron cross-sections of rare-earth 4f electrons and B 2p electrons, etc. Here, we reported an investigation based on XPS spectra of Nd{sub 2}Fe{sub 14}B compound as a function of Ar ion sputtering time. The chemical state of Fe and that of B in Nd{sub 2}Fe{sub 14}B compound can be clearly determined to be 0 and −3, respectively. The Nd in Nd{sub 2}Fe{sub 14}B compound is found to have the chemical state of close to +3 instead of +3 as compared with the Nd in Nd{sub 2}O{sub 3}. In addition, by comparing the valence-band spectrum of Nd{sub 2}Fe{sub 14}B compound to that of the pure Fe, the contributions from Nd, Fe, and B to the valence-band structure of Nd{sub 2}Fe{sub 14}B compound is made more clear. The B 2p states and B 2s states are identified to be at ∼11.2 eV and ∼24.6 eV, respectively, which is reported for the first time. The contribution from Nd 4f states can be identified both in XPS core-level spectrum and XPS valence-band spectrum. Although Nd 4f states partially hybridize with Fe 3d states, Nd 4f states are mainly localized in Nd{sub 2}Fe{sub 14}B compound.

Carbohydrate degradation mechanisms and compounds from pretreated biomass

DEFF Research Database (Denmark)

Rasmussen, Helena

The formation of inhibitors during pretreatment of lignocellulosic feedstocks is a persistent problem, and notably the compounds that retard enzymatic cellulose conversion represent an obstacle for achieving optimal enzymatic productivity and high glucose yields. Compounds with many chemical...... pretreated wheat straw after enzymatic treatment. It was found that formation of the oligophenolic degradation compounds were common across biomass sources as sugar cane bagasse and oil palm empty fruit bunches. These findings were in line with that the oligophenolic compounds arise from reactions involving...... functionalities are formed during biomass pretreatment, which gives possibilities for various chemical reactions to take place and hence formation of many new potential inhibitor compounds. This somehow overlooked contemplation formed the basis for the main hypothesis investigated in this work: Hypothesis 1...

IRIS Toxicological Review of Thallium and Compounds ...

Science.gov (United States)

Thallium compounds are used in the semiconductor industry, the manufacture of optic lenses and low-melting glass, low-temperature thermometers, alloys, electronic devices, mercury lamps, fireworks, and imitation germs, and clinically as an imaging agent in the diagnosis of certain tumors. EPA's assessment of noncancer health effects and carcinogenic potential of thallium compounds was last prepared and added to the IRIS database between 1988 and 1990. The IRIS program is preparing an assessment that will incorporate current health effects information available for thallium and compounds, and current risk assessment methods. The IRIS assessment for thallium compounds will consist of a Toxicological Review and IRIS Summary. The Toxicological Review is a critical review of the physiochemical and toxicokinetic properties of a chemical, and its toxicity in humans and experimental systems. The assessment will present reference values for the noncancer effects of thallium compounds (RfD and Rfc), and a cancer assessment. The Toxicological Review and IRIS Summary have been subject to Agency review, Interagency review, and external scientific peer review. The final product will reflect the Agency opinion on the overall toxicity of thallium and compounds. EPA is undertaking an Integrated Risk Information System (IRIS) health assessment for thallium and compounds. IRIS is an EPA database containing Agency scientific positions on potential adverse human health effec

Mathematical modeling of atmospheric fine particle-associated primary organic compound concentrations

Science.gov (United States)

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

1996-08-01

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

Properties of Chitosan-Genipin Films Grafted with Phenolic Compounds from Red Wine

OpenAIRE

Gonçalves, Fernando Jorge

2015-01-01

Chitosan has been studied as a renewable biopolymer to form edible films and coatings to improve the shelf life of food products. Chemical modification of chitosan is a strategy to prepare chitosan films with enhanced properties to be used as food preservatives. Wine, particularly red wine, is a rich natural source of phenolic compounds, namely anthocyanins, proanthocyanidins, monomeric catechins, and phenolic acids. Phenolic compounds, in general, present strong antioxidant properties. The a...

Some aspects of chemical ecology of the sponges of the Caribbean, Axinyssa ambrosia and Aplysina insularis

International Nuclear Information System (INIS)

Puyana Monica; Petrichtcheva, Natalia; Morales, Alicia; Duque Carmenza

2002-01-01

Axinyssamine hydrochloride (compound 1) was recently found in the marine sponge Axinyssa ambrosia at concentrations in the order of 10 mg/ml. Lethality assays using compound 1 against the coral Madracis mirabilis allowed determining that the mentioned compound is lethal to coral polyps at the natural concentration present in the sponge. Additionally, by performing exudation experiments in aquaria and chemical detection by HRGC-MS (scan and sim modes) it was found that the compounds ll-formamide-7β-H-eudesm-5-ene (2) and 4 α-formamidogorgon-ll-ene (3) are continually exuded by Axinyssa ambrosia creating a protective chemical barrier around the sponge. Exudation rates increase 3.80 and 2.47 fold respectively for each compound, under stress conditions or aggression. These results suggest that the sponge Axinyssa ambrosia may use the above-mentioned three metabolites as chemical defenses. Other experiments were carried out with the sponge Aplysina insularis in situ, under ecologically relevant conditions, with the purpose of determining if the chemical composition (Brominated metabolites) changes over variable time periods after inflicting wounds on the sponge surface. Metabolites were detected and identified by LC-MS. No evidence of chemical transformation of high molecular weight compounds into the compounds Aeroplysinin-l (4) and/or the dibromo cyclohexadienone (5) was obtained as a consequence of tissue damage, both in short (2,5 minutes) and long duration experiments (120 minutes). These results suggest that the conversion of high molecular weight compounds into small, active forms does not take place in Aplysina insularis as a chemical defense mechanism

4-Phenylphenalenones as a template for new photodynamic compounds against Mycosphaerella fijiensis.

Science.gov (United States)

Hidalgo, William; Cano, Marisol; Arbelaez, Manuela; Zarrazola, Edwin; Gil, Jesús; Schneider, Bernd; Otálvaro, Felipe

2016-04-01

Evaluation of 4-phenylphenalenones and structural analogues against the fungal pathogen Mycosphaerella fijiensis (causal agent of black sigatoka disease in bananas) under light-controlled conditions uncovered some key structural features for the design of photodynamic compounds. Structure-activity relationship analysis revealed the importance of a chromophoric aryl-ketone and a steroidomimetic structural motif in the activity of the assayed compounds. The results pointed to 1,2-dihydro-3H-naphtho[2',1':3,4]cyclohepta[1,2-b]furan-3-one, which displayed an activity in the range of propiconazole but with photodynamic behaviour. The present work demonstrates that 1,2-dihydro-3H-naphtho[2',1':3,4]cyclohepta[1,2-b]heterocyclic-3-one derivatives can be used as potential lead compounds for the development of fungicides, relying on a dual mode of action. © 2015 Society of Chemical Industry. © 2015 Society of Chemical Industry.

Chemical Reductive Transformations of Synthetic Organic Compounds. Probe Compound Studies and Mechanistic Modeling

National Research Council Canada - National Science Library

Peyton, Gary

2001-01-01

Advanced Oxidation Processes (AOPs) can be used to selectively remove DNT (2,4-dinitrotoluene) from a complex waste stream by adding a precursor compound such as ethanol, which forms a reducing radical upon reaction with hydroxyl radical...

Coupling FT Raman and FT SERS microscopy with TLC plates for in situ identification of chemical compounds

Science.gov (United States)

Caudin, J. P.; Beljebbar, A.; Sockalingum, G. D.; Angiboust, J. F.; Manfait, M.

1995-11-01

Direct analysis of sub-femtogram quantities of chemical compounds on thin layer chromatography plates has been made possible by associating Fourier transform Raman microspectroscopy with SERS spectroscopy. The interfacing elements of the FT Raman microscope system are discussed and optimised such that a lateral resolution on the micron scale is achieved in the sample plane. Micro-FT SERS results obtained from a model biological molecule indicate preservation of molecular conformation upon adsorption at the SERS active surface. With NIR radiation it is thus possible to analyse plates with or without fluorescence indicators.

Negative pion capture in chemical compounds

International Nuclear Information System (INIS)

Butsev, V.S.; Chultem, D.; Gavrilov, Yu.K.; Ganzorig, Dz.; Norseev, Yu.V.; Presperin, V.

1976-01-01

The results are reported of an experiment of determination of the probability of capture of resting negative pions by iodine nuclei in alkali metal iodides (LiI, NaI, KI, RbI, CsI). The yield of an isomer sup(116m)(Sb/8 - ) with a high spin number, formed in the reaction 127 I(π - , lp 10n) allows to determine the relative probability of the nuclear capture of pions in the above compounds. The results obrained are compared with the predictions of the Fermi-Teller Z-law

Chemical ecotoxicology

International Nuclear Information System (INIS)

Paasivirta, J.

1991-01-01

This book discusses risk assessment, chemical cycles, structure-activity relations, organohalogens, oil residues, mercury, sampling and analysis of trace chemicals, and emissions from the forestry industry. Topics include: Cycles of chemicals in the environment. Rick assessment and management, strucuture and toxicity, sampling and analysis of trace chemicals in environment, interpretation of the environmental analysis results, mercury in the environment, organohalogen compounds in the environment, emissions from forestry industry, oil residues in the environment: oil spills in the marine environment

Studies on chemical phenomena of high concentration tritium water and organic compounds of tritium from viewpoint of the tritium confinement

International Nuclear Information System (INIS)

Yamanishi, Toshihiko; Hayashi, Takumi; Iwai, Yasunori; Isobe, Kanetsugu; Hara, Masanori; Sugiyama, Takahiko; Okuno, Kenji

2009-01-01

As a part of the grant-in-aid for scientific research on priority areas entitled 'frontiers of tritium researches toward fusion reactors', coordinated two research programs on chemical phenomena of high concentration tritium water and organic compounds of tritium from view point of the tritium confinement have been conducted by the C01 team. The results are summarized as follows: (1) Chemical effects of the high concentration tritium water on stainless steels as structural materials of fusion reactors were investigated. Basic data on tritium behaviors at the metal-water interface and corrosion of metal in tritium water were obtained. (2) Development of the tritium confinement and extraction system for the circulating cooling water in the fusion reactor was studied. Improvement was obtained in the performance of a chemical exchange column and catalysts as major components of the water processing system. (J.P.N.)

Materials of the yearly scientific assembly of the Polish Chemical Society - Torun'93: chemistry of new materials

International Nuclear Information System (INIS)

1993-01-01

Scientific conference accompanied the assembly of Polish Chemical Society has been held in 1993 in Torun. The conference has been divided into 12 sections and 4 symposia covering the most important research fields in chemistry. The general view on scientific progress has been presented during the plenary session. Then proceedings have performed in specialist sessions on: contemporary methods in organic chemistry chemistry, chemistry and physico-chemistry of polymers, coordination chemistry state-of-the-art prospects, absorption and absorbents, new chemical technologies of organic compounds, new chemical technologies of inorganic compounds, environment protection, new methods in analytical chemistry, photochemistry and chemical kinetics, crystallochemistry, history of chemistry and didactics, new substances in health protection, membranes and membrane techniques, electroactive organic compounds, zeolites - material properties

Carbonyl Compounds Generated from Electronic Cigarettes

Directory of Open Access Journals (Sweden)

Kanae Bekki

2014-10-01

Full Text Available Electronic cigarettes (e-cigarettes are advertised as being safer than tobacco cigarettes products as the chemical compounds inhaled from e-cigarettes are believed to be fewer and less toxic than those from tobacco cigarettes. Therefore, continuous careful monitoring and risk management of e-cigarettes should be implemented, with the aim of protecting and promoting public health worldwide. Moreover, basic scientific data are required for the regulation of e-cigarette. To date, there have been reports of many hazardous chemical compounds generated from e-cigarettes, particularly carbonyl compounds such as formaldehyde, acetaldehyde, acrolein, and glyoxal, which are often found in e-cigarette aerosols. These carbonyl compounds are incidentally generated by the oxidation of e-liquid (liquid in e-cigarette; glycerol and glycols when the liquid comes in contact with the heated nichrome wire. The compositions and concentrations of these compounds vary depending on the type of e-liquid and the battery voltage. In some cases, extremely high concentrations of these carbonyl compounds are generated, and may contribute to various health effects. Suppliers, risk management organizations, and users of e-cigarettes should be aware of this phenomenon.

Evaluation of some microbial agents, natural and chemical compounds for controlling tomato leaf miner, Tuta absoluta (Meyrick (Lepidoptera: Gelechiidae

Directory of Open Access Journals (Sweden)

Abd El-Ghany Nesreen M.

2016-12-01

Full Text Available Solanaceous plants have a great economic impact in Egypt. These groups of plants include potatoes, tomatoes and eggplants. The new invasive pest of tomatoes, Tuta absoluta (Meyrick causes the greatest crop losses which can range from 60 to 100%. After its detection in Egypt during the last half of 2009, it spread quickly to all provinces in the country. We aiming to propose a sustainable control program for this devastating pest. In this research we tested three groups of control agents. The first was microbial and natural, the second - plant extracts and the third - chemical insecticides. Our results showed that the impact of T. absoluta can be greatly reduced by the use of sustainable control measures represented by different insecticide groups. Bioassay experiments showed that this devastating pest can be controlled with some compounds that give high mortality rates. Of these compounds, spinosad and Beauveria bassiana, microbial control agents, followed by azadirachtin, gave the best results in controlling T. absoluta. Of the chemical insecticides, lambda-cyhalotrin was the most effective, followed by lufenuron and profenofos. In conclusion we encourage farmers to use microbial and natural control measures in combating the tomato leafminer, T. absoluta, in Integrated Pest Mangement (IPM programs.

A case of chemical pneumonia

Energy Technology Data Exchange (ETDEWEB)

Lee, Sung Woo; Eun, Choung Ki; Choi, Byung Soo; Park, Soo Sung [Chungang University School of Medicine, Seoul (Korea, Republic of)

1974-10-15

A case of chemical pneumonia due to the fumes of nitric acid and chemical compounds was encountered, and it is reported with a review of the literatures. A 19 year old Korean male working in an electric materials manufacturing factory of poor facilities dealing with chemical compounds showed initial symptoms closely similar to those of pulmonary tuberculosis of hematogenous disseminating type, and a roentgenogram was hardly helpful for differentiating chemical pneumonia from pulmonary tuberculous of hematogenous disseminating type. The clinical course in this case was very favourable as compared with those of pulmonary tuberculosis and bacterial pneumonia.

A case of chemical pneumonia

International Nuclear Information System (INIS)

Lee, Sung Woo; Eun, Choung Ki; Choi, Byung Soo; Park, Soo Sung

1974-01-01

A case of chemical pneumonia due to the fumes of nitric acid and chemical compounds was encountered, and it is reported with a review of the literatures. A 19 year old Korean male working in an electric materials manufacturing factory of poor facilities dealing with chemical compounds showed initial symptoms closely similar to those of pulmonary tuberculosis of hematogenous disseminating type, and a roentgenogram was hardly helpful for differentiating chemical pneumonia from pulmonary tuberculous of hematogenous disseminating type. The clinical course in this case was very favourable as compared with those of pulmonary tuberculosis and bacterial pneumonia

Program and presentations of the 33th Actinide Days

International Nuclear Information System (INIS)

2003-04-01

The 'Journees des Actinides' (JDA) is an annual conference which provides a forum for discussions on all aspects related to the chemical and physical properties of the actinides. At the 2003 meeting, mainly the following properties were discussed of actinides and a number of actinide compounds and complexes: crystal structure, crystal-phase transformations and transformation temperatures; electrical properties including superconductivity and superconducting transition temperatures; magnetic properties; specific heat and other thermodynamic properties; electronic structure, especially in condensed matter; chemical and physico-chemical properties. The relevant experimental techniques were also dealt with, such as neutron diffraction; X-ray diffraction, in particular using synchrotron radiation; photoemission techniques, electron microscopy and spectroscopy, etc. Altogether 96 contributions were presented, of which 42 were oral presentations and 54 poster presentations. A program of the meeting and texts of both type of presentations were published in electronic form in the PDF format. All contributions were inputted to INIS; the full text of the program and the presentations has been incorporated into the INIS collection of non-conventional literature on CD-ROM. (A.K.)

Environmental/chemical thesaurus

International Nuclear Information System (INIS)

Shriner, C.R.; Dailey, N.S.; Jordan, A.C.; Miller, K.C.; Owens, E.T.; Rickert, L.W.

1978-06-01

The Environmental/Chemical Thesaurus approaches scientific language control problems from a multidisciplinary view. The Environmental/Biomedical Terminology Index (EBTI) was used as a base for the present thesaurus. The Environmental/Chemical Thesaurus, funded by the Environmental Protection Agency, used as its source of new terms those major terms found in 13 Environmental Protection Agency data bases. The scope of this thesaurus includes not only environmental and biomedical sciences, but also the physical sciences with emphasis placed on chemistry. Specific chemical compounds are not included; only classes of chemicals are given. To adhere to this level of classification, drugs and pesticides are identified by class rather than by specific chemical name. An attempt was also made to expand the areas of sociology and economics. Terminology dealing with law, demography, and geography was expanded. Proper names of languages and races were excluded. Geographic terms were expanded to include proper names for oceans, continents, major lakes, rivers, and islands. Political divisions were added to allow for proper names of countries and states. With such a broad scope, terminology for specific sciences does not provide for indexing to the lowest levels in plant, animal, or chemical classifications

Environmental/chemical thesaurus

Energy Technology Data Exchange (ETDEWEB)

Shriner, C.R.; Dailey, N.S.; Jordan, A.C.; Miller, K.C.; Owens, E.T.; Rickert, L.W.

1978-06-01

The Environmental/Chemical Thesaurus approaches scientific language control problems from a multidisciplinary view. The Environmental/Biomedical Terminology Index (EBTI) was used as a base for the present thesaurus. The Environmental/Chemical Thesaurus, funded by the Environmental Protection Agency, used as its source of new terms those major terms found in 13 Environmental Protection Agency data bases. The scope of this thesaurus includes not only environmental and biomedical sciences, but also the physical sciences with emphasis placed on chemistry. Specific chemical compounds are not included; only classes of chemicals are given. To adhere to this level of classification, drugs and pesticides are identified by class rather than by specific chemical name. An attempt was also made to expand the areas of sociology and economics. Terminology dealing with law, demography, and geography was expanded. Proper names of languages and races were excluded. Geographic terms were expanded to include proper names for oceans, continents, major lakes, rivers, and islands. Political divisions were added to allow for proper names of countries and states. With such a broad scope, terminology for specific sciences does not provide for indexing to the lowest levels in plant, animal, or chemical classifications.

Identifying developmental vascular disruptor compounds using a predictive signature and alternative toxicity models

Science.gov (United States)

Identifying Developmental Vascular Disruptor Compounds Using a Predictive Signature and Alternative Toxicity Models Presenting Author: Tamara Tal Affiliation: U.S. EPA/ORD/ISTD, RTP, NC, USA Chemically induced vascular toxicity during embryonic development can result in a wide...

Borides and vitreous compounds sintered as high-energy fuels

International Nuclear Information System (INIS)

Mota, J.M.; Abenojar, J.; Martinez, M.A.; Velasco, F.; Criado, A.J.

2004-01-01

Boron was chosen as fuel in view of its excellent thermodynamic values for combustion, as compared to traditional fuels. The problem of the boron in combustion is the formation of a surface layer of oxide, which delays the ignition process, reducing the performance of the rocket engine. This paper presents a high-energy fuel for rocket engines. It is composed of sintered boron (borides and carbides and vitreous compounds) with a reducing chemical agent. Borides and boron carbide were prepared since the combustion heat of the latter is similar to that of the amorphous boron (in: K.K. Kuo (Ed.), Boron-Based Solid Propellant and Solid Fuel, Vol. 427, CRC Press, Boca Raton, FL, 1993). Several chemical reducing elements were used, such as aluminum, magnesium, and coke. As the raw material for boron, different compounds were used: amorphous boron, boric acid and boron oxide

Assessment of A Simple Compound-Saving Method To Study Insecticidal Activity of Natural Extracts and Pure Compounds Against Mosquito Larvae.

Science.gov (United States)

Falkowski, Michaël; Jahn-Oyac, Arnaud; Ferrero, Emma; Issaly, Jean; Eparvier, Véronique; Girod, Romain; Rodrigues, Alice M S; Stien, Didier; Houël, Emeline; Dusfour, Isabelle

2016-12-01

Research on natural insecticides has intensified with the spread of resistance to chemicals among insects, particularly disease vectors. To evaluate compounds, the World Health Organization (WHO) has published standardized procedures. However, those may be excessively compound-consuming when it comes to assessing the activity of natural extracts and pure compounds isolated in limited amount. As part of our work on the discovery of new mosquito larvicides from Amazonian plants, we developed a compound-saving assay in 5-ml glass tubes instead of WHO larval 100-ml cups. Comparing activity of synthetic and natural chemicals validated the glass tube assay. Raw data, lethal doses that kill 50% (LD 50 ) and 90% (LD 90 ) at 24 and 48 h, were highly correlated (0.68 natural extracts and molecules, identifying active compounds using 10 times less material than in the WHO protocol.

Synthesis, characterisation and chemical reactivity of some new binuclear dioxouranium(VI) complexes derived from organic diazo compounds (Preprint No. CT-33)

International Nuclear Information System (INIS)

Pujar, M.A.; Pirgonde, B.R.

1988-02-01

A new series of binuclear dioxouranium(VI) complexes of polydentatate diazo compounds have been synthesised and characterised adequately by analysis, physio-chemical techniques and reactivity of these complexes. The location of bonding site of ligands, stability of complexes and status of U-O bond and probable structures of these complexes have been discussed. (author). 10 refs

Evolution of Taste Compounds of Dezhou-Braised Chicken During Cooking Evaluated by Chemical Analysis and an Electronic Tongue System.

Science.gov (United States)

Liu, Dengyong; Li, Shengjie; Wang, Nan; Deng, Yajun; Sha, Lei; Gai, Shengmei; Liu, Huan; Xu, Xinglian

2017-05-01

This paper aimed to study the time course changes in taste compounds of Dezhou-braised chicken during the entire cooking process mainly consisting of deep-frying, high-temperature boiling, and low-temperature braising steps. For this purpose, meat samples at different processing stages were analyzed for 5'-nucleotides and free amino acids, and were also subjected to electronic tongue measurements. Results showed that IMP, Glu, Lys, and sodium chloride were the main compounds contributing to the taste attributes of the final product. IMP and Glu increased in the boiling step and remained unchanged in the following braising steps. Meanwhile, decrease in Lys content and increase in sodium chloride content were observed over time in both boiling and braising steps. Intensities for bitterness, saltiness, and Aftertaste-B obtained from the electronic tongue analysis were correlated with the concentrations of these above chemical compounds. Therefore, the electronic tongue system could be applied to evaluate the taste development of Dezhou-braised chicken during processing. © 2017 Institute of Food Technologists®.

Antibacterial Compounds from Red Seaweeds (Rhodophyta)

OpenAIRE

Noer Kasanah; Triyanto Triyanto; Drajad Sarwo Seto; Windi Amelia; Alim Isnansetyo

2015-01-01

Seaweeds produce great variety of metabolites benefit for human. Red seaweeds (Rhodophyta) are well known as producer of phycocolloids such agar, agarose, carragenan and great variety of secondary metabolites. This review discusses the red algal secondary metabolites with antibacterial activity. The chemical constituents of red algae are steroid, terpenoid, acetogenin and dominated by halogenated compounds mainly brominated compounds. Novel compounds with intriguing skeleton are also reported...

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

Compendium of shock wave data. Section C. Organic compounds excluding hydrocarbons. Section D. Mixtures. Section E. Mixtures and solutions without chemical characterization. Compendium index

International Nuclear Information System (INIS)

van Thiel, M.; shaner, J.; Salinas, E.

1977-06-01

This volume lists thermodynamic data for organic compounds excluding hydrocarbons, mixtures, and mixtures and solutions without chemical characterization. Alloys and some minerals are included among the mixtures. This volume also contains the index for the three-volume compendium

Assessing the sensitivity of benzene cluster cation chemical ionization mass spectrometry toward a wide array of biogenic volatile organic compounds

Science.gov (United States)

Lavi, Avi; Vermeuel, Michael; Novak, Gordon; Bertram, Timothy

2017-04-01

Chemical ionization mass spectrometry is a real-time, sensitive and selective measurement technique for the detection of volatile organic compounds (VOCs). The benefits of CIMS technology make it highly suitable for field measurements that requires fast (10Hz and higher) response rates, such as the study of surface-atmosphere exchange processes by the eddy covariance method. The use of benzene cluster cations as a regent ion was previously demonstrated as a sensitive and selective method for the detection of select biogenic VOCs (e.g. isoprene, monoterpenes and sesquiterpenes) [Kim et al., 2016; Leibrock and Huey, 2000]. Quantitative analysis of atmospheric trace gases necessitates calibration for each analyte as a function of atmospheric conditions. We describe a custom designed calibration system, based on liquid evaporation, for determination of the sensitivity of the benzene-CIMS to a wide range of organic compounds at atmospherically relevant mixing ratios (volatile organic compounds, Atmos Meas Tech, 9(4), 1473-1484, doi:10.5194/amt-9-1473-2016. Leibrock, E., and L. G. Huey (2000), Ion chemistry for the detection of isoprene and other volatile organic compounds in ambient air, Geophys Res Lett, 27(12), 1719-1722, doi:Doi 10.1029/1999gl010804.

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)

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 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 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. - 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

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

Rotational Spectrum, Conformational Composition, Intramolecular Hydrogen Bonding, and Quantum Chemical Calculations of Mercaptoacetonitrile (HSCH2C≡N), a Compound of Potential Astrochemical Interest.

Science.gov (United States)

Møllendal, Harald; Samdal, Svein; Guillemin, Jean-Claude

2016-03-31

The microwave spectra of mercaptoacetonitrile (HSCH2C≡N) and one deuterated species (DSCH2C≡N) were investigated in the 7.5-124 GHz spectral interval. The spectra of two conformers denoted SC and AP were assigned. The H-S-C-C chain of atoms is synclinal in SC and anti-periplanar in AP. The ground state of SC is split into two substates separated by a comparatively small energy difference resulting in closely spaced transitions with equal intensities. Several transitions of the parent species of SC deviate from Watson's Hamiltonian. Only slight improvements were obtained using a Hamiltonian that takes coupling between the two substates into account. Deviations from Watson's Hamiltonian were also observed for the parent species of AP. However, the spectrum of the deuterated species, which was investigated only for the SC conformer, fits satisfactorily to Watson's Hamiltonian. Relative intensity measurements found SC to be lower in energy than AP by 3.8(3) kJ/mol. The strength of the intramolecular hydrogen bond between the thiol and cyano groups was estimated to be ∼2.1 kJ/mol. The microwave work was augmented by quantum chemical calculations at CCSD and MP2 levels using basis sets of minimum triple-ζ quality. Mercaptoacetonitrile has astrochemical interest, and the spectra presented herein should be useful for a potential identification of this compound in the interstellar medium. Three different ways of generating mercaptoacetonitrile from compounds already found in the interstellar medium were explored by quantum chemical calculations.

Chemical wiring and soldering toward all-molecule electronic circuitry.

Science.gov (United States)

Okawa, Yuji; Mandal, Swapan K; Hu, Chunping; Tateyama, Yoshitaka; Goedecker, Stefan; Tsukamoto, Shigeru; Hasegawa, Tsuyoshi; Gimzewski, James K; Aono, Masakazu

2011-06-01

Key to single-molecule electronics is connecting functional molecules to each other using conductive nanowires. This involves two issues: how to create conductive nanowires at designated positions, and how to ensure chemical bonding between the nanowires and functional molecules. Here, we present a novel method that solves both issues. Relevant functional molecules are placed on a self-assembled monolayer of diacetylene compound. A probe tip of a scanning tunneling microscope is then positioned on the molecular row of the diacetylene compound to which the functional molecule is adsorbed, and a conductive polydiacetylene nanowire is fabricated by initiating chain polymerization by stimulation with the tip. Since the front edge of chain polymerization necessarily has a reactive chemical species, the created polymer nanowire forms chemical bonding with an encountered molecular element. We name this spontaneous reaction "chemical soldering". First-principles theoretical calculations are used to investigate the structures and electronic properties of the connection. We demonstrate that two conductive polymer nanowires are connected to a single phthalocyanine molecule. A resonant tunneling diode formed by this method is discussed. © 2011 American Chemical Society

Quantitation of radiolabeled compounds eluting from the HPLC system

International Nuclear Information System (INIS)

Kessler, M.J.

1982-01-01

Three techniques are compared for the quantitation of various radiolabeled compounds eluting in the high performance liquid chromatography system. The first technique requires fraction-collecting the effluent from the HPLC, removing an aliquot to scintillation vials, and counting each fraction in a liquid scintillation counter. The second uses direct interface of the HPLC effluent to a flow-through radioactivity detector. The third involves quantitation of various radiolabeled compounds (proteins, steroids, and nucleotides) by splitting the effluent from the HPLC with an electronic steam splitter, thus diverting a present portion to the fraction collector for further chemical characterization and the remainder to the radioactivity flow detector for direct quantitation. A direct comparison of the chromatograms and the radioactivity counting efficiencies of these three techniques is presented

[Behavioral response of Anopheles albimanus to volatile compounds collected inside houses from the south of Chiapas, Mexico].

Science.gov (United States)

Ríos-Delgado, Silvany Mayoly; Rodríguez-Ramírez, Américo David; Cruz-López, Leopoldo; Escobar-Pérez, Luis Alonso; Aburto-Juárez, Ma de Lourdes; Torres-Estrada, José Luis

2008-01-01

To determine effects of volatile compounds in homes on the behavioral response of Anopheles albimanus. The study was conducted in January 2006, in the village of Nueva Independencia village, Suchiate, Chiapas. Volatile compounds were collected inside homes and the extracts were tested on unfed females in a Y-olfactometer. Extracts were analyzed in a gas chromatography-mass spectrometry system (GC-MS). Twenty eight extracts were obtained, twelve presented attraction and two repellency responses. GC-MS analyses of the extracts indicated variation in the volatile compound present in the extracts, but could not associated specific compounds with any particular effect. Within homes, volatiles presented attraction and repellency responses to An. albimanus. A definate pattern concerning the presence of a characteristic chemical compound and the observed response was not found.

Method for conversion of .beta.-hydroxy carbonyl compounds

Science.gov (United States)

Lilga, Michael A.; White, James F.; Holladay, Johnathan E.; Zacher, Alan H.; Muzatko, Danielle S.; Orth, Rick J.

2010-03-30

A process is disclosed for conversion of salts of .beta.-hydroxy carbonyl compounds forming useful conversion products including, e.g., .alpha.,.beta.-unsaturated carbonyl compounds and/or salts of .alpha.,.beta.-unsaturated carbonyl compounds. Conversion products find use, e.g., as feedstock and/or end-use chemicals.

Toxicology of perfluorinated compounds

Energy Technology Data Exchange (ETDEWEB)

Stahl, Thorsten [Hessian State Laboratory, Wiesbaden (Germany); Mattern, Daniela; Brunn, Hubertus [Hessian State Laboratory, Giessen (Germany)

2011-12-15

Perfluorinated compounds [PFCs] have found a wide use in industrial products and processes and in a vast array of consumer products. PFCs are molecules made up of carbon chains to which fluorine atoms are bound. Due to the strength of the carbon/fluorine bond, the molecules are chemically very stable and are highly resistant to biological degradation; therefore, they belong to a class of compounds that tend to persist in the environment. These compounds can bioaccumulate and also undergo biomagnification. Within the class of PFC chemicals, perfluorooctanoic acid and perfluorosulphonic acid are generally considered reference substances. Meanwhile, PFCs can be detected almost ubiquitously, e.g., in water, plants, different kinds of foodstuffs, in animals such as fish, birds, in mammals, as well as in human breast milk and blood. PFCs are proposed as a new class of 'persistent organic pollutants'. Numerous publications allude to the negative effects of PFCs on human health. The following review describes both external and internal exposures to PFCs, the toxicokinetics (uptake, distribution, metabolism, excretion), and the toxicodynamics (acute toxicity, subacute and subchronic toxicities, chronic toxicity including carcinogenesis, genotoxicity and epigenetic effects, reproductive and developmental toxicities, neurotoxicity, effects on the endocrine system, immunotoxicity and potential modes of action, combinational effects, and epidemiological studies on perfluorinated compounds). (orig.)

Nitrogen compounds behavior under irradiation environment

International Nuclear Information System (INIS)

Ichikawa, Nagayoshi; Takagi, Junichi; Yotsuyanagi, Tadasu

1991-01-01

Laboratory experiments were performed to evaluate nitrogen compounds behavior in liquid phase under irradiation environments. Nitrogen compounds take a chemical form of ammonium ion under reducing condition by gamma irradiation, whereas ammonium ions are rather stable even under oxidizing conditions. Key reactions were pointed out and their reaction rate constants and activation energies were estimated through computer code simulation. A reaction scheme for nitrogen compounds including protonate reaction was proposed. (author)

Development and Characterization of Titanium Compound N anostructures

Science.gov (United States)

Zhou, Zhou

The development and characterization of titanium compound nanostructures have been achieved, for potential applications in energy industry. Oil and gas, one of the traditional industry fields, observes accumulating demands on active implementations of nanotechnology, for the numerous advantages that nanomaterials can introduce to both product performances and field operations. By using chemical vapor deposition and liquid exfoliation, various titanium compound nanostructures have been synthesized through this project. Attractively, these two material fabrication methods have been recognized to be industrial friendly in terms of cost efficiency and productivity. The development of nanostructures, aiming at oil and gas field applications, presents novel solutions for existing issues, such as low durability of drilling tools, high friction in mechanical operations and ineffective heat dissipation. Titanium compound nanostructures, including titanium borides, nitrides and sulfides are therefore investigated for such applications as protective coating, lubrication and thermal management.

Assessment of multi-chemical pollution in aquatic ecosystems using toxic units: compound prioritization, mixture characterization and relationships with biological descriptors.

Science.gov (United States)

Ginebreda, Antoni; Kuzmanovic, Maja; Guasch, Helena; de Alda, Miren López; López-Doval, Julio C; Muñoz, Isabel; Ricart, Marta; Romaní, Anna M; Sabater, Sergi; Barceló, Damià

2014-01-15

Chemical pollution is typically characterized by exposure to multiple rather than to single or a limited number of compounds. Parent compounds, transformation products and other non-targeted compounds yield mixtures whose composition can only be partially identified by monitoring, while a substantial proportion remains unknown. In this context, risk assessment based on the application of additive ecotoxicity models, such as concentration addition (CA), is rendered somewhat misleading. Here, we show that ecotoxicity risk information can be better understood upon consideration of the probabilistic distribution of risk among the different compounds. Toxic units of the compounds identified in a sample fit a lognormal probability distribution. The parameters characterizing this distribution (mean and standard deviation) provide information which can be tentatively interpreted as a measure of the toxic load and its apportionment among the constituents in the mixture (here interpreted as mixture complexity). Furthermore, they provide information for compound prioritization tailored to each site and enable prediction of some of the functional and structural biological variables associated with the receiving ecosystem. The proposed approach was tested in the Llobregat River basin (NE Spain) using exposure and toxicity data (algae and Daphnia) corresponding to 29 pharmaceuticals and 22 pesticides, and 5 structural and functional biological descriptors related to benthic macroinvertebrates (diversity, biomass) and biofilm metrics (diatom quality, chlorophyll-a content and photosynthetic capacity). Aggregated toxic units based on Daphnia and algae bioassays provided a good indication of the pollution pattern of the Llobregat River basin. Relative contribution of pesticides and pharmaceuticals to total toxic load was variable and highly site dependent, the latter group tending to increase its contribution in urban areas. Contaminated sites' toxic load was typically dominated by

A two-stage extraction procedure for insensitive munition (IM) explosive compounds in soils.

Science.gov (United States)

Felt, Deborah; Gurtowski, Luke; Nestler, Catherine C; Johnson, Jared; Larson, Steven

2016-12-01

The Department of Defense (DoD) is developing a new category of insensitive munitions (IMs) that are more resistant to detonation or promulgation from external stimuli than traditional munition formulations. The new explosive constituent compounds are 2,4-dinitroanisole (DNAN), nitroguanidine (NQ), and nitrotriazolone (NTO). The production and use of IM formulations may result in interaction of IM component compounds with soil. The chemical properties of these IM compounds present unique challenges for extraction from environmental matrices such as soil. A two-stage extraction procedure was developed and tested using several soil types amended with known concentrations of IM compounds. This procedure incorporates both an acidified phase and an organic phase to account for the chemical properties of the IM compounds. The method detection limits (MDLs) for all IM compounds in all soil types were regulatory risk-based Regional Screening Level (RSL) criteria for soil proposed by the U.S. Army Public Health Center. At defined environmentally relevant concentrations, the average recovery of each IM compound in each soil type was consistent and greater than 85%. The two-stage extraction method decreased the influence of soil composition on IM compound recovery. UV analysis of NTO established an isosbestic point based on varied pH at a detection wavelength of 341 nm. The two-stage soil extraction method is equally effective for traditional munition compounds, a potentially important point when examining soils exposed to both traditional and insensitive munitions. Copyright © 2016 Elsevier Ltd. All rights reserved.

Phenolic Compounds and Antioxidant Activity in Grape Juices: A Chemical and Sensory View

Directory of Open Access Journals (Sweden)

Fernanda Cosme

2018-03-01

Full Text Available The search for food products that promote health has grown over the years. Phenolic compounds present in grapes and in their derivatives, such as grape juices, represent today a broad area of research, given the benefits that they have on the human health. Grape juice can be produced from any grape variety once it has attained appropriate maturity. However, only in traditional wine producing regions, grape juices are produced from Vitis vinifera grape varieties. For example, Brazilian grape juices are essentially produced from Vitis labrusca grape varieties, known as American or hybrid, as they preserve their characteristics such as the natural flavour after pasteurisation. Grapes are one of the richest sources of phenolic compounds among fruits. Therefore, grape juices have been broadly studied due to their composition in phenolic compounds and their potential beneficial effects on human health, specifically the ability to prevent various diseases associated with oxidative stress, including cancers, cardiovascular and neurodegenerative diseases. Therefore, this review will address grape juices phenolic composition, with a special focus on the potential beneficial effects on human health and on the grape juice sensory impact.

Preparation of radioactive labelled compounds Pt.1. 82Br labelled organic bromine compounds

International Nuclear Information System (INIS)

Otto, R.

1988-05-01

A simple method allowing the preparation of 82 Br labelled organic bromine compounds from olefins with chemical and radiochemical yields between 75 and 95% and the specific activities required, is described [fr

Evolution of Volatile Compounds during the Distillation of Cognac Spirit.

Science.gov (United States)

Awad, Pierre; Athès, Violaine; Decloux, Martine Esteban; Ferrari, Gérald; Snakkers, Guillaume; Raguenaud, Patrick; Giampaoli, Pierre

2017-09-06

Cognac wine spirit has a complex composition in volatile compounds which contributes to its organoleptic profile. This work focused on the batch distillation process and, in particular, on volatile compounds specifically produced by chemical reactions during the distillation of Cognac wine spirit, traditionally conducted in two steps with charentais pot stills. The aim of this study was to characterize these volatile compounds formed during distillation. Sampling has been performed on the distillates and inside the boiler during a typical Cognac distillation. The analysis of these samples allowed us to perform a mass balance and to point out several types of volatile compounds whose quantities strongly increased during the distillation process. These compounds were distinguished by their chemical family. It has been found that the first distillation step was decisive for the formation of volatile compounds. Moreover, 2 esters, 3 aldehydes, 12 norisoprenoids, and 3 terpenes were shown to be generated during the process. These results suggest that some volatile compounds found in Cognac spirit are formed during distillation due to chemical reactions induced by high temperature. These findings give important indications to professional distillers in order to enhance the product's quality.

Characterization of Chemical Compounds with Antioxidant and Cytotoxic Activities in Bougainvillea x buttiana Holttum and Standl, (var. Rose Extracts

Directory of Open Access Journals (Sweden)

Rodolfo Abarca-Vargas

2016-12-01

Full Text Available Bougainvillea is widely used in traditional Mexican medicine to treat several diseases. This study was designed to characterize the chemical constituents of B. x buttiana extracts with antioxidant and cytotoxic activities using different solvents. The extraction solvents used were as follows: distilled water (dH2O, methanol (MeOH, acetone (DMK, ethanol (EtOH, ethyl acetate (EtOAc, dichloromethane (DCM, and hexane (Hex (100% at an extraction temperature of 26 °C. Analysis of bioactive compounds present in the B. x buttiana extracts included the application of common phytochemical screening assays, GC-MS analysis, and cytotoxicity and antioxidant assays. The results show that the highest extraction yield was observed with water and methanol. The maximum total phenolic content amount and highest antioxidant potential were obtained when extraction with methanol was used. With the exceptions of water and ethanol extractions, all other extracts showed cytotoxicity ranging between 31% and 50%. The prevailing compounds in water, methanol, ethanol, and acetone solvents were as follows: 4H-pyran-4-one, 2,3-dihydro-3, 5-dihydroxy-6-methyl (2, 2-propenoic acid, 3-(2-hydrophenyl-(E- (3, and 3-O-methyl-d-glucose (6. By contrast, the major components in the experiments using solvents such as EtOH, DMK, EtOAc, DCM, and Hex were n-hexadecanoic acid (8, 9,12-octadecadienoic acid (Z,Z (12; 9-octadecenoic acid (E- (13, and stigmasta-5,22-dien-3-ol (28.

Solid-phase synthesis of compounds of europium and terbium with nitrogen-containing heterocyclic compounds under mechanical activation

International Nuclear Information System (INIS)

Kalinovskaya, I.V.; Karasev, V.E.

2000-01-01

Effect of solvents and parameters of mechanical treatment on basic regularities of synthesis of rare earth compounds with nitrogen-containing heterocyclic compounds is studied. It is shown that interaction on europium (3) and terbium (3) nitrates with nitrogen-containing heterocyclic compounds leads to formation of compounds of Ln(NO 3 )·2D composition, where Ln=Eu, Tb; D=2,2-dipyridyl, 1,10-phenanthroline, diphenylguanidine. Effect of conditions of mechanical treatment and different additions on process and yield of products is studied. Compounds prepared are characterized by the methods of chemical element analysis, IR spectroscopy and luminescent spectroscopy [ru

Health promoting compounds in vegetables and fruits:

DEFF Research Database (Denmark)

Brandt, K.; Christensen, L.P.; Hansen-Møller, J.

2004-01-01

Vegetables contain unknown compounds with important health promoting effect. The described project defined and tested a two-step screening procedure for identification of such compounds. Step 1 is initial screening according to three criteria: 1.1, chemically reactive functional groups; 1...

Perfluorinated Compounds: Emerging POPs with Potential Immunotoxicity

Science.gov (United States)

Perfluorinated compounds (PFCs) have been recognized as an important class of environmental contaminants commonly detected in blood samples of both wildlife and humans. These compounds have been in use for more than 60 years as surface treatment chemicals, polymerization aids, an...

Reaction diffusion and solid state chemical kinetics handbook

CERN Document Server

Dybkov, V I

2010-01-01

This monograph deals with a physico-chemical approach to the problem of the solid-state growth of chemical compound layers and reaction-diffusion in binary heterogeneous systems formed by two solids; as well as a solid with a liquid or a gas. It is explained why the number of compound layers growing at the interface between the original phases is usually much lower than the number of chemical compounds in the phase diagram of a given binary system. For example, of the eight intermetallic compounds which exist in the aluminium-zirconium binary system, only ZrAl3 was found to grow as a separate

Chemical characterization of organic aerosol above a mid-latitude forest reveals a complex mixture of highly-functionalized chemical species and diverse structural features with temporal variability

Science.gov (United States)

Gentner, D. R.; Ditto, J.; Barnes, E.; Khare, P.

2017-12-01

Highly-functionalized organic compounds are known to be a major component of the complex mixture of the particle-phase compounds that comprise organic aerosol, yet little is known about the identity of many of these compounds, and their formation pathways and roles in atmospheric processes are poorly understood. We present results from the comprehensive chemical speciation of PM10 organic aerosols collected in July 2016 at the remote mid-latitude forest field site during PROPHET. Samples were analyzed via liquid and gas chromatography coupled with a quadrupole time-of-flight tandem mass spectrometry (MS×MS) following electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI). 8 hr samples were collected during day- and night-time sampling periods rather than more typical 24-hour samples. This analysis of the organic aerosol yielded over 12,000 unique compounds for which we have high accuracy molecular masses, formulas, and additional information on structural features using MS×MS. O:C ratios were 0.3 on average, yet the top 10% of compounds ranged 0.7-2.3. 70% and 69% of day- and night-time samples were nitrogen-containing, whereas 26% and 24% contained sulfur, respectively. Within these broader molecular categories, we observed a wide variety of molecular features that reveal a diversity of functional groups and moieties. In this presentation, we present the results of our speciation, temporal variability, connections to air parcel back trajectories and other bulk properties, and potential formation pathways.

24. Annual meeting of the Brazilian Chemical Society. Chemistry in Latin America: integration and sustainable development. Book of Abstracts

International Nuclear Information System (INIS)

2002-01-01

Some works about chemical synthesis, utilization of rare earths elements and the use of electrochemical analysis are show. Spectroscopic studies of complexes and organic composition of new chemical compounds are discussed. Structural studies aiming identification of recent natural products and preparation of compounds and metal complexes using nuclear magnetic resonance, X- ray diffraction and fluorescence methods are show. Some experimental and theoretical approach aiming results of level of accuracy on the news natural compounds, as well as aspects on environmental chemistry are presented

Prediction of enthalpy of fusion of pure compounds using an Artificial Neural Network-Group Contribution method

International Nuclear Information System (INIS)

Gharagheizi, Farhad; Salehi, Gholam Reza

2011-01-01

Highlights: → An Artificial Neural Network-Group Contribution method is presented for prediction of enthalpy of fusion of pure compounds at their normal melting point. → Validity of the model is confirmed using a large evaluated data set containing 4157 pure compounds. → The average percent error of the model is equal to 2.65% in comparison with the experimental data. - Abstract: In this work, the Artificial Neural Network-Group Contribution (ANN-GC) method is applied to estimate the enthalpy of fusion of pure chemical compounds at their normal melting point. 4157 pure compounds from various chemical families are investigated to propose a comprehensive and predictive model. The obtained results show the Squared Correlation Coefficient (R 2 ) of 0.999, Root Mean Square Error of 0.82 kJ/mol, and average absolute deviation lower than 2.65% for the estimated properties from existing experimental values.

Synthetic organic compounds and their transformation products in groundwater: occurrence, fate and mitigation.

Science.gov (United States)

Postigo, Cristina; Barceló, Damià

2015-01-15

Groundwater constitutes the main source of public drinking water supply in many regions. Thus, the contamination of groundwater resources by organic chemicals is a matter of growing concern because of its potential effects on public health. The present manuscript compiles the most recent works related to the study of synthetic organic compounds (SOCs) in groundwater, with special focus on the occurrence of contaminants not or barely covered by previously published reviews, e.g., pesticide and pharmaceutical transformation products, lifestyle products, and industrial chemicals such as corrosion inhibitors, brominated and organophosphate flame retardants, plasticizers, volatile organic compounds (VOCs), and polycyclic aromatic hydrocarbons (PAHs). Moreover, the main challenges in managed aquifer recharge, i.e., reclaimed water injection and infiltration, and riverbank filtration, regarding natural attenuation of organic micropollutants are discussed, and insights into the future chemical quality of groundwater are provided. Copyright © 2014 Elsevier B.V. All rights reserved.

Strychnos pseudoquina and Its Purified Compounds Present an Effective In Vitro Antileishmanial Activity

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Paula Sousa Lage

2013-01-01

Full Text Available The development of new and cost-effective alternative therapeutic strategies to treat leishmaniasis has become a high priority. In the present study, the antileishmanial activity of Strychnos pseudoquina St. Hil. was investigated and pure compounds that presented this biological effect were isolated. An ethyl acetate extract was prepared, and it proved to be effective against Leishmania amazonensis. A bioactivity-guided fractionation was performed, and two flavonoids were identified, quercetin 3-O-methyl ether and strychnobiflavone, which presented an effective antileishmanial activity against L. amazonensis, and studies were extended to establish their minimum inhibitory concentrations (IC50, their leishmanicidal effects on the intra-macrophage Leishmania stage, as well as their cytotoxic effects on murine macrophages (CC50, and in O+ human red blood cells. The data presented in this study showed the potential of an ethyl acetate extract of S. pseudoquina, as well as two flavonoids purified from it, which can be used as a therapeutic alternative on its own, or in association with other drugs, to treat disease evoked by L. amazonensis.

Customizable Generation of Synthetically Accessible, Local Chemical Subspaces.

Science.gov (United States)

Pottel, Joshua; Moitessier, Nicolas

2017-03-27

Screening large libraries of chemicals has been an efficient strategy to discover bioactive compounds; however a portion of the potential for success is limited to the available libraries. Synergizing combinatorial and computational chemistries has emerged as a time-efficient strategy to explore the chemical space more widely. Ideally, streamlining the evaluation process for larger, feasible chemical libraries would become commonplace. Thus, combinatorial tools and, for example, docking methods would be integrated to identify novel bioactive entities. The idea is simple in nature, but much more complex in practice; combinatorial chemistry is more than the coupling of chemicals into products: synthetic feasibility includes chemoselectivity, stereoselectivity, protecting group chemistry, and chemical availability which must all be considered for combinatorial library design. In addition, intuitive interfaces and simple user manipulation is key for optimal use of such tools by organic chemists-crucial for the integration of such software in medicinal chemistry laboratories. We present herein Finders and React2D-integrated into the Virtual Chemist platform, a modular software suite. This approach enhances virtual combinatorial chemistry by identifying available chemicals compatible with a user-defined chemical transformation and by carrying out the reaction leading to libraries of realistic, synthetically accessible chemicals-all with a completely automated, black-box, and efficient design. We demonstrate its utility by generating ∼40 million synthetically accessible, stereochemically accurate compounds from a single library of 100 000 purchasable molecules and 56 well-characterized chemical reactions.

Natural compounds with herbicidal activity

Directory of Open Access Journals (Sweden)

Mariano Fracchiolla

2007-12-01

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

Natural compounds with herbicidal activity

Directory of Open Access Journals (Sweden)

Pasquale Montemurro

2011-02-01

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

Antibiotic, Pharmaceutical, and Wastewater-Compound Data for Michigan, 1998-2005

Science.gov (United States)

Haack, Sheridan Kidd

2010-01-01

Beginning in the late 1990's, the U.S. Geological Survey began to develop analytical methods to detect, at concentrations less than 1 microgram per liter (ug/L), emerging water contaminants such as pharmaceuticals, personal-care chemicals, and a variety of other chemicals associated with various human and animal sources. During 1998-2005, the U.S. Geological Survey analyzed the following Michigan water samples: 41 samples for antibiotic compounds, 28 samples for pharmaceutical compounds, 46 unfiltered samples for wastewater compounds (dissolved and suspended compounds), and 113 filtered samples for wastewater compounds (dissolved constituents only). The purpose of this report is to summarize the status of emerging contaminants in Michigan waters based on data from several different project-specific sample-collection efforts in Michigan during an 8-year period. During the course of the 8-year sampling effort, antibiotics were determined at 20 surface-water sites and 2 groundwater sites, pharmaceuticals were determined at 11 surface-water sites, wastewater compounds in unfiltered water were determined at 31 surface-water sites, and wastewater compounds in filtered water were determined at 40 surface-water and 4 groundwater sites. Some sites were visited only once, but others were visited multiple times. A variety of quality-assurance samples also were collected. This report describes the analytical methods used, describes the variations in analytical methods and reporting levels during the 8-year period, and summarizes all data using current (2009) reporting criteria. Very few chemicals were detected at concentrations greater than current laboratory reporting levels, which currently vary from a low of 0.005 ug/L for some antibiotics to 5 ug/L for some wastewater compounds. Nevertheless, 10 of 51 chemicals in the antibiotics analysis, 9 of 14 chemicals in the pharmaceuticals analysis, 34 of 67 chemicals in the unfiltered-wastewater analysis, and 56 of 62 chemicals in

Application of Solid Phase Microextraction Coupled with Gas Chromatography/Mass Spectrometry as a Rapid Method for Field Sampling and Analysis of Chemical Warfare Agents and Toxic Industrial Chemicals

National Research Council Canada - National Science Library

Hook, Gary L

2003-01-01

..., is: What chemicals are present? In order to answer this question rapidly, there is increasing demand for field analysis of volatile and semi-volatile organic compounds with instrumentation that provides definitive identification...

Quantitative evaluation of silicates present in samples of Brazilian smectite by magic angle spinning/Silicon-29 NMR

International Nuclear Information System (INIS)

Guarino, A.W.S.; San Gil, R.A.S.; Menezes, S.M.C.; Dieguez, L.C.

1997-01-01

This work presents the several attempts performed in order to determinate the chemical composition of silicates in Brazilian smectite by nuclear magnetic resonance. Due to specific characteristics of the compounds, common methods are not reliable and give to wrong conclusions. The methodology is presented. Results are presented

Fundamentals of the knowledge about chemical additives present in rubber gloves.

Science.gov (United States)

Oliveira, Hegles Rosa de; Alchorne, Alice de Oliveira de Avelar

2011-01-01

One of the most frequent causes of allergic contact dermatitis of occupational origin are rubber additives, which are present in Personal Protective Equipment (PPE). The most allergenic additives of natural and synthetic gloves are thiurams, carbamates and mercapto group. To investigate the state of knowledge about the chemical additives used in the manufacture of synthetic rubber gloves. This was a qualitative research study in which professionals working in the manufacture, research, prescription and commercialization of gloves answered an open questionnaire. 30 individuals were interviewed: 4 researchers in occupational medicine, 5 occupational physicians, 2 occupational safety technicians, a rubber workers' union physician, an occupational safety engineer, a pro duction engineer of rubber gloves, 4 importers of gloves, a manufacturer of gloves, 3 businessmen who sell PPE, 3 salesclerks working in stores that sell PPE, 2 businessmen who own stores that sell products for allergic individuals, and 3 dermatologists. Knowledge of the chemical composition of rubber gloves is scant. The labeling of gloves, with the description of their chemical composition, would facilitate choosing the best type of glove for each person. This low-cost action to businesses would be a gain from the standpoint of public health, with huge repercussions for users of rubber gloves.

Using the properties of organic compounds to help design a treatment system

International Nuclear Information System (INIS)

Nyer, E.; Boettcher, G.; Morello, B.

1991-01-01

The author provides the physical/chemical and treatability properties of 50 organic compounds. The physical/chemical parameters of the compounds can be used to help evaluate data generated during remedial investigations. The treatability parameters can be used as a basis for the preliminary design of a treatment system that will remove organic compounds from ground water. The main physical/chemical properties that should be evaluated prior to design are solubility, specific gravity, and octanol/water coefficient. Based on this determination, the treatability is determined for carbon adsorption and biodegradability

Occurrence and distribution of pharmaceutically active and endocrine disrupting compounds in Singapore's marine environment: Influence of hydrodynamics and physical–chemical properties

Energy Technology Data Exchange (ETDEWEB)

Bayen, Stéphane [Singapore-Delft Water Alliance, National University of Singapore (Singapore); Zhang, Hui [Department of Civil and Environmental Engineering, National University of Singapore (Singapore); Desai, Malan Manish [Tropical Marine Science Institute, National University of Singapore (Singapore); Ooi, Seng Keat [Singapore-Delft Water Alliance, National University of Singapore (Singapore); Kelly, Barry C., E-mail: bckelly@nus.edu.sg [Department of Civil and Environmental Engineering, National University of Singapore (Singapore)

2013-11-15

The fate and exposure risks of pharmaceutically active compounds (PhACs) and endocrine disrupting chemicals (EDCs) in marine environments are not well-understood. In this study we developed a multi-residue analytical method for quantifying concentrations of forty target compounds in seawater from Singapore. Analyses of samples (n = 24) from eight sites showed the occurrence of several compounds, including gemfibrozil (<0.09–19.8 ng/L), triclosan (<0.55–10.5 ng/L), carbamazepine (<0.28–10.9 ng/L) and ibuprofen (<2.2–9.1 ng/L). A 3D hydrodynamic model for Singapore was used to predict residence time (t{sub R}). Principal Components Analysis revealed a strong relationship between t{sub R} and contaminant concentrations. While source emissions are undoubtedly important, proximate distance to a wastewater treatment plant had little influence on concentrations. The site with the greatest t{sub R}, which exhibited the highest concentrations, is adjacent to Singapore's largest protected wetland reserve. The results highlight an important linkage between hydrodynamic behavior and contaminant exposure risks in complex coastal marine ecosystems. Highlights: •A field study of emerging contaminants in Singapore's coastal marine environment was conducted. •PhACs such as gemfibrozil, triclosan, carbamazepine and ibuprofen were frequently detected. •Site proximity to WWTP had little influence on ambient concentrations. •Contaminant concentrations were highly correlated to hydrodynamic residence time. •Coastal hydrodynamic behaviour greatly influences contaminant exposure risks. -- A field study demonstrates the influence of hydrodynamic residence time and physical–chemical properties on exposure risks of PhACs and EDCs in coastal marine ecosystems.

Analytical Chemical Sensing in the Submillimeter/terahertz Spectral Range

Science.gov (United States)

Moran, Benjamin L.; Fosnight, Alyssa M.; Medvedev, Ivan R.; Neese, Christopher F.

2012-06-01

Highly sensitive and selective Terahertz sensor utilized to quantitatively analyze a complex mixture of Volatile Organic Compounds is reported. To best demonstrate analytical capabilities of THz chemical sensors we chose to perform analytical quantitative analysis of a certified gas mixture using a novel prototype chemical sensor that couples a commercial preconcentration system (Entech 7100A) to a high resolution THz spectrometer. We selected Method TO-14A certified mixture of 39 volatile organic compounds (VOCs) diluted to 1 part per million (ppm) in nitrogen. 26 of the 39 chemicals were identified by us as suitable for THz spectroscopic detection. Entech 7100A system is designed and marketed as an inlet system for Gas Chromatography-Mass Spectrometry (GC-MS) instruments with a specific focus on TO-14 and TO-15 EPA sampling methods. Its preconcentration efficiency is high for the 39 chemicals in the mixture used for this study and our preliminary results confirm this. Here we present the results of this study which serves as basis for our ongoing research in environmental sensing and analysis of exhaled human breath.

Prioritizing pesticide compounds for analytical methods development

Science.gov (United States)

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

2012-01-01

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

Fate of chemical warfare agents and toxic indutrial chemicals in landfills

DEFF Research Database (Denmark)

Bartelt-Hunt, D.L.; Barlaz, M.A.; Knappe, D.R.U.

2006-01-01

One component of preparedness for a chemical attack is planning for the disposal of contaminated debris. To assess the feasibility of contaminated debris disposal in municipal solid waste (MSW) landfills, the fate of selected chemical warfare agents (CWAs) and toxic industrial chemicals (TICs......], and two TICs [furan and carbon disulfide] were studied. The effects of both infiltration (climate) and contaminant biodegradability on fate predictions were assessed. Model results showed that hydrolysis and gas-phase advection were the principal fate pathways for CWAs and TICs, respectively. Apart from...... CX and the TICs, none of the investigated compounds was predicted to persist in a landfill for more than 5 years. Climate had little impact on CWA/TIC fate, and biodegradability was only important for compounds with long hydrolysis halflives. Monte Carlo simulations were performed to assess...

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.

Determination of borneol and other chemical compounds of ...

African Journals Online (AJOL)

1Department of Pre-Clinical Sciences, Faculty of Medicine and Health Sciences, Universiti Tunku Abdul Rahman, Lot PT. 21144, Jalan Sungai Long, .... due to geographical variation of plant species, which lead to difference in environmental and culture conditions. In summary, the compounds detected in this study such as ...

PRN 88-2: Clustering of Quaternary Ammonium Compounds

Science.gov (United States)

This Notice announces that EPA has clustered the Quaternary Ammonium Compounds into four groups for the purpose of testing chemicals to build a database that will support continued registration of the entire family of quaternary ammonium compounds

Hazardous chemicals in marine mammals from the western North Pacific

International Nuclear Information System (INIS)

Miyazaki, N.; Tanabe, S.

1999-01-01

Marine mammals have long-term life and occupy the highest ecological niche in the marine ecosystem. Thus, higher concentration of hazardous chemicals are expected in marine mammals. In the present study, we review contamination of organochlorine compounds (DDTs, PCBs, HCHs, etc.), heavy metals (Hg, Cd, Pb, etc.) and butyltin (TBT, DBT and MBT) in marine mammals collected from the western North Pacific, and discuss the worldwide contamination of these chemicals

Botanical discrimination of Greek unifloral honeys with physico-chemical and chemometric analyses.

Science.gov (United States)

Karabagias, Ioannis K; Badeka, Anastasia V; Kontakos, Stavros; Karabournioti, Sofia; Kontominas, Michael G

2014-12-15

The aim of the present study was to investigate the possibility of characterisation and classification of Greek unifloral honeys (pine, thyme, fir and orange blossom) according to botanical origin using volatile compounds, conventional physico-chemical parameters and chemometric analyses (MANOVA and Linear Discriminant Analysis). For this purpose, 119 honey samples were collected during the harvesting period 2011 from 14 different regions in Greece known to produce unifloral honey of good quality. Physico-chemical analysis included the identification and semi quantification of fifty five volatile compounds performed by Headspace Solid Phase Microextraction coupled to gas chromatography/mass spectroscopy and the determination of conventional quality parameters such as pH, free, lactonic, total acidity, electrical conductivity, moisture, ash, lactonic/free acidity ratio and colour parameters L, a, b. Results showed that using 40 diverse variables (30 volatile compounds of different classes and 10 physico-chemical parameters) the honey samples were satisfactorily classified according to botanical origin using volatile compounds (84.0% correct prediction), physicochemical parameters (97.5% correct prediction), and the combination of both (95.8% correct prediction) indicating that multi element analysis comprises a powerful tool for honey discrimination purposes. Copyright © 2014 Elsevier Ltd. All rights reserved.

Phytochemical analysis and docking study of compounds present in a polyherbal preparation used in the treatment of dermatophytosis.

Science.gov (United States)

Simhadri Vsdna, Nagesh; Muniappan, Muthuchamy; Kannan, Iyanar; Viswanathan, Subramanyam

2017-12-01

Soleshine is a polyherbal preparation established in the market for the treatment of cracks and tinea pedis, which is applied externally. This preparation is composed of the extracts of indigenous plants, namely Azadirachta indica, Lawsonia alba, and Shorea robusta , mixed with castor oil and sesame oil. In the present study, an attempt was made to identify the constituents of soleshine and identify some potential drug-like molecules that can inhibit important drug targets of the dermatophytes using molecular docking method. The active ingredients of polyherbal preparation were identified with the aid of gas chromatography-mass spectrometry (GC-MS). Two major compounds were selected based on the retention time and percentage of the area covered in the graph for docking study. The three-dimensional structures of 1,3-β-glucan synthase, chitinase, fungalysin, and lumazine synthase were derived by homology modelling using MODELLER software, version 9.0. The docking of the ligand and receptor was performed using iGEMDOCK and AutodockVina software. The physicochemical properties, lipophilicity, hydrophilicity, and drug likeness properties were obtained from the Swiss ADME online server tool. The GC-MS analysis demonstrated the presence of different phytochemical compounds in the extract of polyherbal preparation. A total of 20 compounds were identified, among which 3,7-dimethyl-2,6-octadienaland 2-pentene-2-methyl were the major compounds. Regarding 3,7-dimethyl-2,6-octadienal, the covered area and height were 40.15% and 46.17%, respectively. These values were 31.90% and 23.33% for 2-pentene-2-methyl, respectively. These two major compounds had an excellent binding affinity and obeyed the rules for the drug likeness and lead likeness. As the findings indicated, the two major ingredients present in soleshine showed a good antifungal activity as they inhibited the enzymes responsible for the survival of fungal organism; furthermore, they were appropriate for the lead

Chemical Compounds Of Granulated Palm Sugar Made From Sap Of Nipa Palm (Nypa Fruticans Wurmb Growing In Three Different Places

Directory of Open Access Journals (Sweden)

Rosidah R Radam

2016-02-01

Full Text Available Production of granulated sugar from sap of nipa palms in South Kalimantan Province is a new innovation. The purpose of this study was to find out the chemical compounds contained in granulated sugar made from sap of nipa palms growing in 3 different places, which was expected to benefit wider community as a source of alternative sweetener. The chemical compound test of granulated nipa palm sugar was conducted at the Laboratory of Institute for Research and Standardization of Industry, Banjarbaru. Chemical parameters tested were water, sucrose, reducing sugar, fat, protein, phosphorus, and potassium content. The test results showed that the water content of granulated nipa palm sugar in treatment A1, A2, and A3 was 3.69%, 4.04%, and 2.31%, respectively; the protein content 0.65%, 2.19%, and 1.10%; the fat content 0.27 %, 0.34 %, and 0.20 %; the reducing sugar content 2.39%, 0.51%, and 0.52%; the sucrose content 75.14%, 68.15%, and 88.46%; the phosphorus content 1.1342%, 1.1196%, and 1.138%; and the potassium content 1.60%, 1.40%, and 1.58%, respectively. The test parameters of granulated nipa palm sugar that met the Mandatory Indonesia National Standard (SNI 01-3743-1995 were the water content of granulated sugar from sap of nipa palms growing in dry place (land, the reducing sugar content and sucrose content in all treatments. It can be concluded from the three required parameters that granulated nipa palm sugar is able to become the source of new sweetener in addition to block arenga palm sugar and crystal cane sugar for the community in South Kalimantan.

Development of chemical equilibrium analysis code 'CHEEQ'

International Nuclear Information System (INIS)

Nagai, Shuichiro

2006-08-01

'CHEEQ' code which calculates the partial pressure and the mass of the system consisting of ideal gas and pure condensed phase compounds, was developed. Characteristics of 'CHEEQ' code are as follows. All the chemical equilibrium equations were described by the formation reactions from the mono-atomic gases in order to simplify the code structure and input preparation. Chemical equilibrium conditions, Σν i μ i =0 for the gaseous compounds and precipitated condensed phase compounds and Σν i μ i > 0 for the non-precipitated condensed phase compounds, were applied. Where, ν i and μ i are stoichiometric coefficient and chemical potential of component i. Virtual solid model was introduced to perform the calculation of constant partial pressure condition. 'CHEEQ' was consisted of following 3 parts, (1) analysis code, zc132. f. (2) thermodynamic data base, zmdb01 and (3) input data file, zindb. 'CHEEQ' code can calculate the system which consisted of elements (max.20), condensed phase compounds (max.100) and gaseous compounds. (max.200). Thermodynamic data base, zmdb01 contains about 1000 elements and compounds, and 200 of them were Actinide elements and their compounds. This report describes the basic equations, the outline of the solution procedure and instructions to prepare the input data and to evaluate the calculation results. (author)

An introduction to the chemistry of complex compounds

CERN Document Server

Grinberg, Aleksander Abramovich; Trimble, R F

1962-01-01

An Introduction to the Chemistry of Complex Compounds discusses the fundamental concepts that are essential in understanding the underlying principles of complex compounds. The coverage of the book includes the compounds of the hexa, penta, and tetrammine type; compounds of the tri, dl, monoamine and hexacido types for the coordination number of 6; and complex compounds with a coordination number of 4. The text also covers the effects and chemical properties of complex compounds, such as the nature of the force of complex formation; the mutual effects of coordinated groups; and acid-base prope

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.

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

subsampling of the clay till cores. The study demonstrates that an integrated approach combining chemical analysis, molecular microbial tools and compound specific isotope analysis (CSIA) was required in order to document biotic and abiotic degradations in the clay till system. © 2013 Elsevier B.V.......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...

Description of structure of Fe-Zn intermetalic compounds present in hot-dip galvanized coatings on steel

Directory of Open Access Journals (Sweden)

P. Pokorny

2015-10-01

Full Text Available The article is describing formation, composition, morphology and crystallographic characteristics of intermetalic compounds Fe - Zn present in the coating formed during the process of low-temperature hot-dip galvanizing of carbon steels. In mutual confrontation we introduce older bibliography and results of latest modern researches based on combination of most precise analytical methods.

Direct analysis of volatile organic compounds in foods by headspace extraction atmospheric pressure chemical ionisation mass spectrometry.

Science.gov (United States)

Perez-Hurtado, P; Palmer, E; Owen, T; Aldcroft, C; Allen, M H; Jones, J; Creaser, C S; Lindley, M R; Turner, M A; Reynolds, J C

2017-11-30

The rapid screening of volatile organic compounds (VOCs) by direct analysis has potential applications in the areas of food and flavour science. Currently, the technique of choice for VOC analysis is gas chromatography/mass spectrometry (GC/MS). However, the long chromatographic run times and elaborate sample preparation associated with this technique have led a movement towards direct analysis techniques, such as selected ion flow tube mass spectrometry (SIFT-MS), proton transfer reaction mass spectrometry (PTR-MS) and electronic noses. The work presented here describes the design and construction of a Venturi jet-pump-based modification for a compact mass spectrometer which enables the direct introduction of volatiles for qualitative and quantitative analysis. Volatile organic compounds were extracted from the headspace of heated vials into the atmospheric pressure chemical ionization source of a quadrupole mass spectrometer using a Venturi pump. Samples were analysed directly with no prior sample preparation. Principal component analysis (PCA) was used to differentiate between different classes of samples. The interface is shown to be able to routinely detect problem analytes such as fatty acids and biogenic amines without the requirement of a derivatisation step, and is shown to be able to discriminate between four different varieties of cheese with good intra and inter-day reproducibility using an unsupervised PCA model. Quantitative analysis is demonstrated using indole standards with limits of detection and quantification of 0.395 μg/mL and 1.316 μg/mL, respectively. The described methodology can routinely detect highly reactive analytes such as volatile fatty acids and diamines without the need for a derivatisation step or lengthy chromatographic separations. The capability of the system was demonstrated by discriminating between different varieties of cheese and monitoring the spoilage of meats. © 2017 The Authors. Rapid Communications in Mass

Method for the detection and isolation of traces of organic fluorine compounds in plants

Energy Technology Data Exchange (ETDEWEB)

Wade, R H; Ross, J M; Benedict, H M

1964-01-01

A method for the detection and isolation of sub-microgram quantities of organic fluorine compounds from plant materials in the presence of much larger amounts of inorganic fluoride is presented. The procedure consists first of a rapid screening step for use with large numbers of vegetable samples and extracts and, second, of a chromatographic step to isolate and characterize any fluoro-organics found. These methods are developed in light of specific chemical characteristics of organic fluorine compounds as a general class. A modification of SOEP's quantitative sub-micro fluoride analytical method is presented as applicable to these isolation methods. Microgram quantities of organic fluorine compounds were found in the plant materials investigated but at a level too low for isolation and identification.

Chloric organic compound

International Nuclear Information System (INIS)

Moalem, F.

2000-01-01

Since many years ago, hazardous and toxic refuses which are results of human activities has been carelessly without any Biological and Engineering facts and knowledge discharged into our land and water. The effects of discharging those materials in environment are different. Some of refuse materials shows short and other has long-time adverse effects in our environment, Among hazardous organic chemical materials, chlorine, consider, to be the main element. Organic materials with chlorine is called chlorine hydrocarbon as a hazardous compound. This paper discuss the hazardous materials especially chloric organic compound and their misuse effects in environment and human being

Chemical, Bioactive, and Antioxidant Potential of Twenty Wild Culinary Mushroom Species

OpenAIRE

Sharma, S. K.; Gautam, N.

2015-01-01

The chemical, bioactive, and antioxidant potential of twenty wild culinary mushroom species being consumed by the people of northern Himalayan regions has been evaluated for the first time in the present study. Nutrients analyzed include protein, crude fat, fibres, carbohydrates, and monosaccharides. Besides, preliminary study on the detection of toxic compounds was done on these species. Bioactive compounds evaluated are fatty acids, amino acids, tocopherol content, carotenoids (β-carotene, ...

Modular Chemical Descriptor Language (MCDL: Stereochemical modules

Directory of Open Access Journals (Sweden)

Gakh Andrei A

2011-01-01

Full Text Available Abstract Background In our previous papers we introduced the Modular Chemical Descriptor Language (MCDL for providing a linear representation of chemical information. A subsequent development was the MCDL Java Chemical Structure Editor which is capable of drawing chemical structures from linear representations and generating MCDL descriptors from structures. Results In this paper we present MCDL modules and accompanying software that incorporate unique representation of molecular stereochemistry based on Cahn-Ingold-Prelog and Fischer ideas in constructing stereoisomer descriptors. The paper also contains additional discussions regarding canonical representation of stereochemical isomers, and brief algorithm descriptions of the open source LINDES, Java applet, and Open Babel MCDL processing module software packages. Conclusions Testing of the upgraded MCDL Java Chemical Structure Editor on compounds taken from several large and diverse chemical databases demonstrated satisfactory performance for storage and processing of stereochemical information in MCDL format.

Mining collections of compounds with Screening Assistant 2.

Science.gov (United States)

Guilloux, Vincent Le; Arrault, Alban; Colliandre, Lionel; Bourg, Stéphane; Vayer, Philippe; Morin-Allory, Luc

2012-08-31

High-throughput screening assays have become the starting point of many drug discovery programs for large pharmaceutical companies as well as academic organisations. Despite the increasing throughput of screening technologies, the almost infinite chemical space remains out of reach, calling for tools dedicated to the analysis and selection of the compound collections intended to be screened. We present Screening Assistant 2 (SA2), an open-source JAVA software dedicated to the storage and analysis of small to very large chemical libraries. SA2 stores unique molecules in a MySQL database, and encapsulates several chemoinformatics methods, among which: providers management, interactive visualisation, scaffold analysis, diverse subset creation, descriptors calculation, sub-structure / SMART search, similarity search and filtering. We illustrate the use of SA2 by analysing the composition of a database of 15 million compounds collected from 73 providers, in terms of scaffolds, frameworks, and undesired properties as defined by recently proposed HTS SMARTS filters. We also show how the software can be used to create diverse libraries based on existing ones. Screening Assistant 2 is a user-friendly, open-source software that can be used to manage collections of compounds and perform simple to advanced chemoinformatics analyses. Its modular design and growing documentation facilitate the addition of new functionalities, calling for contributions from the community. The software can be downloaded at http://sa2.sourceforge.net/.

Labelled compounds for agrochemical residue studies in developing countries

International Nuclear Information System (INIS)

1977-01-01

Potential applications of stable and radioactive isotopic tracers for assessing undesirable contaminants in agriculture, fisheries and food are discussed as related to developing countries. Sources and types of residues are considered, and their local implications; also, the availability of suitably labelled compounds, including possible international cooperation to facilitate more centralized and economic preparation, and the distribution of labelled intermediates and compounds for use by local scientists. The provision of training courses and their syllabus are reviewed. Experience in the Joint FAO/IAEA chemical residue and pollution programme has indicated a need for longer-lived radioisotopically labelled pesticides (insecticides, acaricides, fungicides, herbicides, fumigants, etc.) for studying their behaviour. 15 N-, 13 C- or 2 H-labelled fertilizers and fertilizer additives such as nitrification inhibitors will shortly be needed, for studying the behaviour of fertilizer nitrogen residues, and their regulation and conservation, under conditions prevailing in the developing countries. Compounds labelled with stable isotopes are considered particularly valuable under field conditions. The report reviews the present situation and presents specific recommendations to the Directors General of FAO and IAEA

Biogenic volatile organic compounds in the Earth system.

Science.gov (United States)

Laothawornkitkul, Jullada; Taylor, Jane E; Paul, Nigel D; Hewitt, C Nicholas

2009-01-01

Biogenic volatile organic compounds produced by plants are involved in plant growth, development, reproduction and defence. They also function as communication media within plant communities, between plants and between plants and insects. Because of the high chemical reactivity of many of these compounds, coupled with their large mass emission rates from vegetation into the atmosphere, they have significant effects on the chemical composition and physical characteristics of the atmosphere. Hence, biogenic volatile organic compounds mediate the relationship between the biosphere and the atmosphere. Alteration of this relationship by anthropogenically driven changes to the environment, including global climate change, may perturb these interactions and may lead to adverse and hard-to-predict consequences for the Earth system.

Computational studies of free radical-scavenging properties of phenolic compounds.

Science.gov (United States)

Alov, Petko; Tsakovska, Ivanka; Pajeva, Ilza

2015-01-01

For more than half a century free radical-induced alterations at cellular and organ levels have been investigated as a probable underlying mechanism of a number of adverse health conditions. Consequently, significant research efforts have been spent for discovering more effective and potent antioxidants / free radical scavengers for treatment of these adverse conditions. Being by far the most used antioxidants among natural and synthetic compounds, mono- and polyphenols have been the focus of both experimental and computational research on mechanisms of free radical scavenging. Quantum chemical studies have provided a significant amount of data on mechanisms of reactions between phenolic compounds and free radicals outlining a number of properties with a key role for the radical scavenging activity and capacity of phenolics. The obtained quantum chemical parameters together with other molecular descriptors have been used in quantitative structure-activity relationship (QSAR) analyses for the design of new more effective phenolic antioxidants and for identification of the most useful natural antioxidant phenolics. This review aims at presenting the state of the art in quantum chemical and QSAR studies of phenolic antioxidants and at analysing the trends observed in the field in the last decade.

Evolutionary Structure Prediction of Stoichiometric Compounds

Science.gov (United States)

Zhu, Qiang; Oganov, Artem

2014-03-01

In general, for a given ionic compound AmBn\\ at ambient pressure condition, its stoichiometry reflects the valence state ratio between per chemical specie (i.e., the charges for each anion and cation). However, compounds under high pressure exhibit significantly behavior, compared to those analogs at ambient condition. Here we developed a method to solve the crystal structure prediction problem based on the evolutionary algorithms, which can predict both the stable compounds and their crystal structures at arbitrary P,T-conditions, given just the set of chemical elements. By applying this method to a wide range of binary ionic systems (Na-Cl, Mg-O, Xe-O, Cs-F, etc), we discovered a lot of compounds with brand new stoichimetries which can become thermodynamically stable. Further electronic structure analysis on these novel compounds indicates that several factors can contribute to this extraordinary phenomenon: (1) polyatomic anions; (2) free electron localization; (3) emergence of new valence states; (4) metallization. In particular, part of the results have been confirmed by experiment, which warrants that this approach can play a crucial role in new materials design under extreme pressure conditions. This work is funded by DARPA (Grants No. W31P4Q1210008 and W31P4Q1310005), NSF (EAR-1114313 and DMR-1231586).

Sustainable 'Greener' Methods for Chemical Transformations and Applications of Nano-Catalysts

Science.gov (United States)

The presentation summarizes our sustainable chemical synthesis activity involving benign alternatives, such as the use of supported reagents, and greener reaction medium in aqueous or solvent-free conditions.1 Synthesis of heterocyclic compounds, coupling reactions, and name reac...

User needs in chemical information

International Nuclear Information System (INIS)

Lehmann, H.; Poetzscher, G.; Wilson, A.J.C.

1990-05-01

Information has become an absolutely indispensable factor in the modern industrial society. In chemistry, detailed information about all compounds known is required. Learned journals, research and conference reports, publications from universities and learned societies, and dissertations present the progress in research. It is important that all properties of compounds (stereochemistry, physical values, chemical and environmental behaviour, toxicity etc.) reported in these publications be indexed and made available to the users. There is also a need for factual and/or numerical data and reviews concerning general or specific topics. High on the list of desiderata are timeliness, accuracy and completeness of the information. Abstracting and indexing services and database producers have to take in consideration that a high degree of userfriendliness is necessary. In the future, most of the information will be offered in computer readable form (factual and numerical databases, reaction databases, information on CD-ROM etc.), a fact which will require many improvements in the flow of information in order to render possible an easy and direct access to the chemical information worldwide. (author). 15 refs

User needs in chemical information

Energy Technology Data Exchange (ETDEWEB)

Lehmann, H; Poetzscher, G [FIZ Chemie GmbH, Berlin (Germany); Wilson, A J.C. [Cambridge Univ., Cambridge (United Kingdom). Crystallographic Data Centre

1990-05-01

Information has become an absolutely indispensable factor in the modern industrial society. In chemistry, detailed information about all compounds known is required. Learned journals, research and conference reports, publications from universities and learned societies, and dissertations present the progress in research. It is important that all properties of compounds (stereochemistry, physical values, chemical and environmental behaviour, toxicity etc.) reported in these publications be indexed and made available to the users. There is also a need for factual and/or numerical data and reviews concerning general or specific topics. High on the list of desiderata are timeliness, accuracy and completeness of the information. Abstracting and indexing services and database producers have to take in consideration that a high degree of userfriendliness is necessary. In the future, most of the information will be offered in computer readable form (factual and numerical databases, reaction databases, information on CD-ROM etc.), a fact which will require many improvements in the flow of information in order to render possible an easy and direct access to the chemical information worldwide. (author). 15 refs.

Industrial uses of boron compounds

Energy Technology Data Exchange (ETDEWEB)

Pastor, H [Eurotungstene; Thevenot, F

1978-06-01

A review includes a section on the use in the chemical industry of some transition-metal borides as heterogeneous catalysts in the hydrogenation and dehydrogenation of organic compounds and in fuel cells.

Chemical Preparation Laboratory IND Candidate Compounds.

Science.gov (United States)

1986-01-21

and final products unreported in the chemical literature were fully characterized by elemental and spectral analyses. 3 V% TABLE OF CONTENTS Page I...resulting crystalline material was filtered and washed with water to yield 2.0 g. An additional 0.2 g of the product was recovered from the above filtrate... mercaptopurine (Tri-C- acetvlthioinosine) (3): To a well stirred mixture of 2 (93.0 g, 0.236 mol) and pyridine (3570 mL), phosphorus pentasulfide (220.0 g, 0.49

Chemical predictive modelling to improve compound quality.

Science.gov (United States)

Cumming, John G; Davis, Andrew M; Muresan, Sorel; Haeberlein, Markus; Chen, Hongming

2013-12-01

The 'quality' of small-molecule drug candidates, encompassing aspects including their potency, selectivity and ADMET (absorption, distribution, metabolism, excretion and toxicity) characteristics, is a key factor influencing the chances of success in clinical trials. Importantly, such characteristics are under the control of chemists during the identification and optimization of lead compounds. Here, we discuss the application of computational methods, particularly quantitative structure-activity relationships (QSARs), in guiding the selection of higher-quality drug candidates, as well as cultural factors that may have affected their use and impact.

Analysis of volatile compounds of Malaysian Tualang ( Koompassia ...

African Journals Online (AJOL)

Analysis of volatile compounds of Malaysian Tualang ( Koompassia excelsa ) honey using gas chromatography mass spectrometry. ... Other classes of chemical compounds detected included acids, aldehydes, alcohols, ketones, terpenes, furans and a miscellaneous group. Methanol yielded the highest number of extracted ...

Influence of agroclimatic parameters on phenolic and volatile compounds of Chilean virgin olive oils and characterization based on geographical origin, cultivar and ripening stage.

Science.gov (United States)

Romero, Nalda; Saavedra, Jorge; Tapia, Francisco; Sepúlveda, Betsabet; Aparicio, Ramón

2016-01-30

This study involved two commercial orchards located in Limarí Valley and Molina from two important Chilean production zones of extra virgin olive oil (EVOO). The investigation evaluated the effects of climate, soil composition, agricultural practices (fertilization and irrigation) and variety (considering two harvests) on the compounds responsible for the flavor of EVOO (volatiles and phenols) and how these compounds can explain the differences in chemical profiles by geographical origin, cultivar and fruit ripeness stage. Varieties from the Limarí Valley presented the highest content of phenolic compounds. A significant relationship (P Chilean regions have much more influence than cultivars on the concentration of sensory quality compounds. Difference in latitude between orchards increases the importance of the geographical origin on the virgin olive oil chemical composition while full irrigation decreases the impact of the cultivar. © 2015 Society of Chemical Industry.

A comparative assessment of the acute inhalation toxicity of vanadium compounds.

Science.gov (United States)

Rajendran, N; Seagrave, J C; Plunkett, L M; MacGregor, J A

2016-11-01

Vanadium compounds have become important in industrial processes, resulting in workplace exposure potential and are present in ambient air as a result of fossil fuel combustion. A series of acute nose-only inhalation toxicity studies was conducted in both rats and mice in order to obtain comparative data on the acute toxicity potential of compounds used commercially. V 2 O 3 , V 2 O 4 , and V 2 O 5 , which have different oxidation states (+3, +4, +5, respectively), were delivered as micronized powders; the highly water-soluble and hygroscopic VOSO 4 (+4) could not be micronized and was instead delivered as a liquid aerosol from an aqueous solution. V 2 O 5 was the most acutely toxic micronized powder in both species. Despite its lower overall percentage vanadium content, a liquid aerosol of VOSO 4 was more toxic than the V 2 O 5 particles in mice, but not in rats. These data suggest that an interaction of characteristics, i.e., bioavailability, solubility and oxidation state, as well as species sensitivity, likely affect the toxicity potential of vanadium compounds. Based on clinical observations and gross necropsy findings, the lung appeared to be the target organ for all compounds. The level of hazard posed will depend on the specific chemical form of the vanadium. Future work to define the inhalation toxicity potential of vanadium compounds of various oxidation states after repeated exposures will be important in understanding how the physico-chemical and biological characteristics of specific vanadium compounds interact to affect toxicity potential and the potential risks posed to human health.

Trace level detection of compounds related to the chemical weapons convention by 1H-detected 13C NMR spectroscopy executed with a sensitivity-enhanced, cryogenic probehead.

Science.gov (United States)

Cullinan, David B; Hondrogiannis, George; Henderson, Terry J

2008-04-15

Two-dimensional 1H-13C HSQC (heteronuclear single quantum correlation) and fast-HMQC (heteronuclear multiple quantum correlation) pulse sequences were implemented using a sensitivity-enhanced, cryogenic probehead for detecting compounds relevant to the Chemical Weapons Convention present in complex mixtures. The resulting methods demonstrated exceptional sensitivity for detecting the analytes at trace level concentrations. 1H-13C correlations of target analytes at chemical shift information could be derived quickly and simultaneously from the resulting spectra. The fast-HMQC pulse sequences generated magnitude mode spectra suitable for detailed analysis in approximately 4.5 h and can be used in experiments to efficiently screen a large number of samples. The HSQC pulse sequences, on the other hand, required roughly twice the data acquisition time to produce suitable spectra. These spectra, however, were phase-sensitive, contained considerably more resolution in both dimensions, and proved to be superior for detecting analyte 1H-13C correlations. Furthermore, a HSQC spectrum collected with a multiplicity-edited pulse sequence provided additional structural information valuable for identifying target analytes. The HSQC pulse sequences are ideal for collecting high-quality data sets with overnight acquisitions and logically follow the use of fast-HMQC pulse sequences to rapidly screen samples for potential target analytes. Use of the pulse sequences considerably improves the performance of NMR spectroscopy as a complimentary technique for the screening, identification, and validation of chemical warfare agents and other small-molecule analytes present in complex mixtures and environmental samples.

Metabolic Engineering of Chemical Defence Pathways in Plant Disease Control

DEFF Research Database (Denmark)

Rook, Frederik

2016-01-01

on each topic. The chapter reviews the some of the scientific and technical challenges in metabolic engineering and the new possibilities emerging from recent technological developments. It concludes by discussing the outlook for bioengineered chemical defences as part of crop protection strategies, also...... with antimicrobial properties for use in crop protection. It presents an overview of the metabolic engineering efforts made in the area of plant chemical defence. For in-depth information on the characteristics of a specific class of chemical defence compounds, the reader is referred to the specialized reviews...

Other compounds isolated from Simira glaziovii and the {sup 1}H and {sup 13}C NMR chemical shift assignments of new 1-epi-castanopsol

Energy Technology Data Exchange (ETDEWEB)

Araujo, Marcelo F. de; Vieira, Ivo J. Curcino [Universidade Federal Rural do Rio de Janeiro, Seropedica, RJ (Brazil). Dept. de Quimica; Braz-Filho, Raimundo [Universidade Estadual do Norte Fluminense (UENF), Campos dos Goytacases, RJ (Brazil). Centro de Ciencias Tecnologicas. Lab. de Ciencias Quimicas; Carvalho, Mario G. de, E-mail: mgeraldo@ufrrj.br [Universidade Federal do Rio de Janeiro (NPPN/UFRJ), RJ (Brazil). Centro de Ciencias da Saude. Nucleo de Pesquisa em Produtos Naturais

2012-07-01

A new triterpene, 1-epi-castanopsol, besides eleven known compounds: sitosterol, stigmasterol, campesterol, lupeol, lupenone, simirane B, syringaresinol, scopoletin, isofraxidin, 6,7,8-trimethoxycoumarin and harman, were isolated from the wood of Simira glaziovii. The structures of the known compounds were defined by 1D, 2D {sup 1}H, {sup 13}C NMR spectra data analyses and comparison with literature data. The detailed spectral data analyses allowed the definition of the structure of the new 1-epi isomer of castanopsol and performance of {sup 1}H and {sup 13}C NMR chemical shift assignments. (author)

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

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

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

Chemical evaluation of protein quality and phenolic compound ...

African Journals Online (AJOL)

Dr ACHU Mercy BIH epouse LOH

2011-07-07

Jul 7, 2011 ... These results show a great variability on the protein contents which depend on the specie and which also seem to depend on the regions, as seen from the low values obtained for Sudanese seeds. Phenolic compounds have been shown to have a lot of beneficial effects as antioxidants, antithrombotic and ...

Synthesis and Characterization of a New Coordinative Compound of Cu(II with 1-(3 Bromo, 2 Hydroxy, 4 Methylphenyl- 2-(4 Bromo-Phenyl-Sulphanyl- Etanone

Directory of Open Access Journals (Sweden)

Antighin Simona

2015-07-01

Full Text Available Continuing the research in the field of complex compounds, the authors present in this paper the synthesis and characterization of a new compound of Cu(II with the ligand 1-(3 bromo, 2 hydroxy, 4 methyl-phenyl-2-(4 bromophenyl- sulphanyl-etanone. Different methods were used, such as chemical elemental analysis, thermal-gravimetry, infrared absorption spectroscopy and electronic spin resonance (ESR. From chemical analysis resulted that the combination ratio ligand-central atom is 2:1. The new compound can also be used for gravimetric determination of Cu(II.

Reducing excess sludge in a biological treatment system using chemical compounds; Reduccion de fangos en exceso de un sistema biologico de depuracion mediante el empleo de compuestos quimicos

Energy Technology Data Exchange (ETDEWEB)

Aragon Cruz, C.; Quiroga Alonso, J. M.; Coello Oviedo, M. D.

2009-07-01

In the active sludge treatment of waste water, the generation of residual sludge is a major proble due to the cost of dealing with it and the dwindling number of place for disposing of it. A proposal is made for minimising the amount of excess sludge generated using chemical compounds that uncouple its metabolism. An assessment is made of the effectiveness of four such chemical compounds, two organic (2,4-dinitrophenol DNP-and 3,3', 4',5-tetrachlorosalicylanilide- TCS) and two metals (copper and zinc) in order to obtain the optimum amount required. It was found that both TCS and zinc can reduce the bacteria growth rate (Yobs) by over 30% without hardly affecting the elimination organic matter. (Author) 22 refs.

Oxyfluoride Chemistry of Layered Perovskite Compounds

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Yoshihiro Tsujimoto

2012-03-01

Full Text Available In this paper, we review recent progress and new challenges in the area of oxyfluoride perovskite, especially layered systems including Ruddlesden-Popper (RP, Dion-Jacobson (DJ and Aurivillius (AV type perovskite families. It is difficult to synthesize oxyfluoride perovskite using a conventional solid-state reaction because of the high chemical stability of the simple fluoride starting materials. Nevertheless, persistent efforts made by solid-state chemists have led to a major breakthrough in stabilizing such a mixed anion system. In particular, it is known that layered perovskite compounds exhibit a rich variety of O/F site occupation according to the synthesis used. We also present the synthetic strategies to further extend RP type perovskite compounds, with particular reference to newly synthesized oxyfluorides, Sr2CoO3F and Sr3Fe2O5+xF2−x (x ~ 0.44.

Behaviour of gaseous alkali compounds from coal gasification

International Nuclear Information System (INIS)

Nykaenen, J.

1996-01-01

In this project the behaviour of alkali compounds has been studied with a chemical equilibrium model. The goal is to evaluate the possibilities to remove the sodium and potassium compounds together with the fly ash particles by using a ceramic honeycomb filter. The studied processes include both CO 2 /O 2 - and air-blown gasification and combustion. The results show that the difference between the processes with flue gas recirculation and air-blown processes is small. This is due to that the equilibrium concentration of the dominant gaseous alkali compound, chloride, is more or less the same in both processes. This research project is closely connected to the EU-project coordinated by the Delft University of Technology (DUT). In that project alkali concentration of the fuel gas from a 1.6 MW pilot plant will be measured. During the next phase of this research the results from DUT will be compared with the results of this presentation. (author)

Rapid and sensitive reporter gene assays for detection of antiandrogenic and estrogenic effects of environmental chemicals

DEFF Research Database (Denmark)

Vinggaard, Anne; Jørgensen, E.C.B.; Larsen, John Christian

1999-01-01

Reports on increasing incidences in developmental abnormalities of the human male reproductive tract and the recent identifications of environmental chemicals with antiandrogenic activity necessitate the screening of a larger number of compounds in order to get an overview of potential antiandrog......Reports on increasing incidences in developmental abnormalities of the human male reproductive tract and the recent identifications of environmental chemicals with antiandrogenic activity necessitate the screening of a larger number of compounds in order to get an overview of potential...... antiandrogenic chemicals present in our environment. Thus, there is a great need for an effective in vitro screening method for (anti)androgenic chemicals. We have developed a rapid, sensitive, and reproducible reporter gene assay for detection of antiandrogenic chemicals. Chinese Hamster Ovary cells were...... calcium phosphate transfection method, this method has the advantage of being more feasible, as the assay can be scaled down to the microtiter plate format. Furthermore, the transfection reagent is noncytotoxic, allowing its addition together with the test compounds thereby reducing the hands...

Quantum chemistry of solids and materials technology: solid-phase compounds of d- and f-elements

International Nuclear Information System (INIS)

Gubanov, V.A.

1988-01-01

The results of studies aimed at the development of methods of theoretical calculations of the electronic structure of solid phase compounds of α- and f-elements and the modelling of physicochemical properties of materials developed on their basis, are presented. The possibilities of cluster and zone calculations of the electronic structure of refractory compounds of d-metals with light elements are considered. The regularities of changes in the chemical bond and properties during crystal lattice alloying with metals, metalloids are found. The methods of quantum chemical modeling of optically active and luminescent materials on the base of oxides, fluorides, chalcogenides of d- and f-metals are developed. The compositions of new optically active compositions and protective coatings are suggested. New approaches to the study of magnetic properties of metals, alloys and compounds are developed. The results of calculations of the energy spectra of high-temperature oxide superconductors are given

40 CFR 721.5330 - Nickel salt of an organo compound containing nitrogen.

Science.gov (United States)

2010-07-01

... containing nitrogen. 721.5330 Section 721.5330 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.5330 Nickel salt of an organo compound containing nitrogen. (a) Chemical... as nickel salt of an organo compound containing nitrogen (PMN P-92-686) is subject to reporting under...

Retrofitting existing chemical scrubbers to biotrickling filters for H2S emission control.

Science.gov (United States)

Gabriel, David; Deshusses, Marc A

2003-05-27

Biological treatment is a promising alternative to conventional air-pollution control methods, but thus far biotreatment processes for odor control have always required much larger reactor volumes than chemical scrubbers. We converted an existing full-scale chemical scrubber to a biological trickling filter and showed that effective treatment of hydrogen sulfide (H2S) in the converted scrubber was possible even at gas contact times as low as 1.6 s. That is 8-20 times shorter than previous biotrickling filtration reports and comparable to usual contact times in chemical scrubbers. Significant removal of reduced sulfur compounds, ammonia, and volatile organic compounds present in traces in the air was also observed. Continuous operation for >8 months showed stable performance and robust behavior for H2S treatment, with pollutant-removal performance comparable to that achieved by using a chemical scrubber. Our study demonstrates that biotrickling filters can replace chemical scrubbers and be a safer, more economical technique for odor control.

Identification of Chemical Toxicity Using Ontology Information of Chemicals

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Zhanpeng Jiang

2015-01-01

Full Text Available With the advance of the combinatorial chemistry, a large number of synthetic compounds have surged. However, we have limited knowledge about them. On the other hand, the speed of designing new drugs is very slow. One of the key causes is the unacceptable toxicities of chemicals. If one can correctly identify the toxicity of chemicals, the unsuitable chemicals can be discarded in early stage, thereby accelerating the study of new drugs and reducing the R&D costs. In this study, a new prediction method was built for identification of chemical toxicities, which was based on ontology information of chemicals. By comparing to a previous method, our method is quite effective. We hope that the proposed method may give new insights to study chemical toxicity and other attributes of chemicals.

DNA modification by alkylating compounds

Energy Technology Data Exchange (ETDEWEB)

Kruglyakova, E.E.

1985-09-01

Results are given for research on the physico-chemical properties of alkylating compounds - nitroso alkyl ureas (NAU) which possess a broad spectrum of biological activity, such as mutagenic, carcinogenic, and anti-tumor action that is due to the alkylation and carbamoylation of DNA as well as other cellular components. Identified chemical products of NAU interaction with DNA and its components are cited. Structural conversions of a DNA macromolecule resulting from its chemical modification are examined. NAU are used to discuss possible biological consequences of DNA modification. 148 references.

Simple quantification of phenolic compounds present in the minor fraction of virgin olive oil by LC-DAD-FLD.

Science.gov (United States)

Godoy-Caballero, M P; Acedo-Valenzuela, M I; Galeano-Díaz, T

2012-11-15

This paper presents the results of the study on the extraction, identification and quantification of a group of important phenolic compounds in virgin olive oil (VOO) samples, obtained from olives of various varieties, by liquid chromatography coupled to UV-vis and fluorescence detection. Sixteen phenolic compounds belonging to different families have been identified and quantified spending a total time of 25 min. The linearity was examined by establishing the external standard calibration curves. Four order linear ranges and limits of detection ranging from 0.02 to 0.6 μg mL(-1) and 0.006 to 0.3 μg mL(-1) were achieved using UV-vis and fluorescence detection, respectively. Regarding the real samples, for the determination of the phenolic compounds in higher concentrations (hydroxytyrosol and tyrosol) a simple liquid-liquid extraction with ethanol was used to make the sample compatible with the mobile phase. Recovery values close to 100% were obtained. However, a previous solid phase extraction with Diol cartridges was necessary to concentrate and separate the minor phenolic compounds of the main interferences. The parameters affecting this step were carefully optimized and, after that, recoveries near 80-100% were obtained for the rest of the studied phenolic compounds. Also, the limits of detection were improved 15 times. Finally, the standard addition method was carried out for each of the analytes and no matrix effect was found, so the quantification of the 16 phenolic compounds from different monovarietal VOO was carried out by using the corresponding external standard calibration plot. Copyright © 2012 Elsevier B.V. All rights reserved.

Physico-Chemical Characterization, Bioactive Compounds and Antioxidant Activity of Malay Apple [Syzygium malaccense (L. Merr. & L.M. Perry].

Directory of Open Access Journals (Sweden)

Polyana Campos Nunes

Full Text Available The purpose of this study was to evaluate the physico-chemical characteristics, bioactive compounds and antioxidant activity of Malay apple fruit (Syzygium malaccense grown in Brazil with regard to the geographical origin and its peel fractions and edible portion analyzed independently. Fruit diameter, weight, yield, and centesimal composition, ascorbic acid, reductive sugars, total soluble solids, pH and fiber content were determined. Total phenolics (1293 mg gallic acid equivalent/100 g and total anthocyanins (1045 mg/100 g contents were higher in the peel, with the major anthocyanin identified using HPLC-DAD-MS/MS as cyanidin 3-glucoside. Higher values for DPPH antiradical scavenging activity (47.52 μMol trolox equivalent antioxidant capacity/g and Ferric Reducing Antioxidant Potential (FRAP, 0.19 mM ferreous sulfate/g were also observed in the peel fraction. All extracts tested showed the ability to inhibit oxidation in the β-carotene/linoleic acid system. This study highlights the potential of Malay apple fruit as a good source of antioxidant compounds with potential benefits to human health.

On the Chemical Characterization of Organic Matter in Rain at Mexico City.

Science.gov (United States)

Montero-Martinez, G.; Andraca-Ayala, G. L.; Hernández-Nagay, D. P.; Mendoza-Trejo, A.; Rivera-Arellano, J.; Rosado-Abon, A.; Roy, P. D.

2016-12-01

The chemical composition of the aerosol plays a central role in atmospheric processes and has influence on the hydrological cycle. Clouds form through the nucleation of water vapor on certain atmospheric aerosol particles, called cloud condensation nuclei (CCN). Also, precipitating particles scavenge some other aerosol particles on their way to the surface. Atmospheric particles are a mixture of organic and inorganic materials, both soluble and insoluble in water. Aerosol chemical characterization indicates a larger variety of compounds in urban areas respect to other regions. Thus, chemical composition of rainwater may represent an important aspect for estimating atmospheric air pollution. It has been recognized that organic species present in aerosol particles are important in the formation of cloud droplets. Therefore, the information about the organic compounds in precipitation samples may be helpful to understand their effects on the formation of clouds and rain, as well as their sources. Organic acids are ubiquitous components of aerosols and have been identified in precipitation water. In this work, preliminary results of the content of soluble organic (neutral and acidic) matter in rainwater samples collected in Mexico City during 2015 will be presented. The organic compounds content was performed by using an ionic chromatographic methodology with gradient elution; so the total amount was evaluated as the sum of four fractions: neutral/basic, mono-, bi-, and poly-acid compounds. The outcomes suggest that most of the amount of organic substances soluble in water is contained by the neutral/basic and mono-acid fractions. Regarding the total amount of water soluble organic compounds, the rain samples collected in Mexico City are in agreement with some others reported for large urban areas.

Phenolic profiles of nectar and honey of Quillaja saponaria Mol. (Quillajaceae as potential chemical markers

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Gloria Montenegro

2013-01-01

Full Text Available Quillaja saponaria Mol. (Quillajaceae is one of the most important melliferous species in Chile, mainly as a source of monofloral honey. Honey made by A. mellifera presents biological activity against pathogens and antioxidant capacity associated with the presence of phenolic compounds deriving from the nectar, as a result of bee honey foraging. The aim of this study was to identify and quantify the phenolic compounds from the floral nectar of Q. saponaria and the honey made in apiaries in the central zone, and compare the composition of the chromatographic profiles of nectar and honey to known phenolic compounds. The results obtained by HPLC-DAD (high-performance liquid chromatography with diode-array detection showed a similar profile of phenolic compounds, in which gallic acid, myricetin, rutin, quercetin and naringenin were identified. The phenolic compounds detected could be used as a reference for future studies for determining potential chemical markers of this honey, complementing the present identification of honeys by determining their botanical origin. The identification of bioindicators of the floral origins for honey of this species could provide added value to honey commercialization by certifying the botanical origin of their chemical features and biological attributes.

Phenolic Compounds Present Schinus terebinthifolius Raddi Influence the Lowering of Blood Pressure in Rats.

Science.gov (United States)

de Lima Glória, Lorena; Barreto de Souza Arantes, Mariana; Menezes de Faria Pereira, Silvia; de Souza Vieira, Guilherme; Xavier Martins, Camilla; Ribeiro de Carvalho Junior, Almir; Antunes, Fernanda; Braz-Filho, Raimundo; José Curcino Vieira, Ivo; Leandro da Cruz, Larissa; Siqueira de Almeida Chaves, Douglas; de Paiva Freitas, Silvério; Barros de Oliveira, Daniela

2017-10-23

This study identified two phenolic compounds in Schinus terebinthifolius Raddi fruits: naringenin (first report in this species) and gallic acid. Their structures were elucidated by nuclear magnetic resonance (NMR) data (¹H-, 13 C-NMR) and a high-performance liquid chromatography (HPLC) technique. A high content of phenolics (659.21 mg of gallic acid equivalents/g of sample-Folin-Ciocalteau method) and total flavonoids (140.69 mg of rutin equivalents/g of sample-aluminum chloride method) were quantified in S. terebinthifolius , as well as high antioxidant activity (77.47%-2,2-diphenyl-1-picrylhydrazyl, DPPH method). The antihypertensive activity related to its phenolic content was investigated. After intravenous infusion in Wistar rats, these phenolics significantly reduced ( p < 0.05) the systolic, median, and diastolic arterial pressures of individuals. The rotarod test was performed to determine the mechanism of action of the sample vasorelaxant effect. It was found that its action exceeded that of the positive control used (diazepam). This confirmed the vasodilatory activity exerted by S. terebinthifolius fruits is related to the phenolic compounds present in the plant, which are potent antioxidants and inhibit oxidative stress, mainly in the central nervous system.

Bioaccumulation of pharmaceutically active compounds and endocrine disrupting chemicals in aquatic macrophytes: Results of hydroponic experiments with Echinodorus horemanii and Eichhornia crassipes.

Science.gov (United States)

Pi, N; Ng, J Z; Kelly, B C

2017-12-01

Information regarding the bioaccumulation behaviour of pharmaceutically active compounds (PhACs) and endocrine disrupting chemicals (EDCs) in aquatic plants is limited. The present study involved controlled hydroponic experiments to assess uptake and elimination rate constants (k u , k e ), bioconcentration factors (BCFs) and translocation factors (TFs) of several PhACs and EDCs in two aquatic macrophyte species, including one submerged species (Echinodorus horemanii) and one free-floating species (Eichhornia crassipes). The results revealed that the studied compounds are readily taken up in these aquatic plants. While bioconcentration factors (BCFs) and translocation factors (TFs) of the test compounds varied substantially, no discernible relationship with physicochemical properties such as octanol-water distribution coefficient (D ow ), membrane-water distribution coefficient (D mw ) and organic carbon-water partition coefficient (K oc ). Diphenhydramine and triclosan exhibited the highest degree of uptake and bioaccumulation potential. For example, the whole-plant BCF of triclosan in E. horemanii was 4390L/kg, while the whole-plant BCF of diphenhydramine in E. crassipes was 6130L/kg. BCFs of 17β-estradiol (E2), 17α-ethinylestradiol (EE2), estrone (E1) and bisphenol A (BPA) were relatively low (2-150L/kg). BCFs were generally higher in free-floating aquatic macrophyte species compared to the submerged species. For the free-floating species, E. crassipes, the majority of PhACs and EDCs were more allocated in roots compared to leaves, with TFs1). The study findings may be useful for design and implementation of phytoremediation systems, as well as aid future modeling and risk assessment initiatives for these emerging organic contaminants. Copyright © 2017 Elsevier B.V. All rights reserved.

Use of an ion mobility spectrometer for detecting uranium compounds.

Science.gov (United States)

McLain, Derek R; Steeb, Jennifer L; Smith, Nicholas A

2018-07-01

The safeguards community currently lacks a method to rapidly determine the chemical form of radioactive and non-radioactive compounds in real time during inspection activities. Chemical speciation identification can provide important information on both the types of materials that are collected during environmental sampling and can inform inspectors as to where to focus efforts during inspections or complementary access visits. Ion Mobility Spectrometry (IMS) is an established field technique for the detection of explosives, narcotics, and other organic compounds. More recently, electrospray ionization (ESI) has been used to introduce inorganic compounds to IMS instruments for analysis. These techniques have shown the ability to supply chemical information on the compounds analyzed. Although these laboratory based instruments use a liquid-based injection system, there is evidence in the literature of unaltered and intact pharmaceutical tablets being volatilized and ionized in open atmosphere using heat and a Ni-63 source. This work determined that a commercial-off-the-shelf (COTS) IMS could be used for the identification of solid uranium compounds directly after sampling using a COTS sample swipe. Copyright © 2018 Elsevier B.V. All rights reserved.

Clinical breath analysis: Discriminating between human endogenous compounds and exogenous (environmental) chemical confounders

Science.gov (United States)

Volatile organic compounds (VOCs) in exhaled breath originate from current or previous environmental exposures (exogenous compounds) and internal metabolic anabolic and catabolic) production (endogenous compounds). The origins of certain VOCs in breath presumed to be endogenous ...

Molybdenum Dichalcogenides for Environmental Chemical Sensing

Directory of Open Access Journals (Sweden)

Dario Zappa

2017-12-01

Full Text Available 2D transition metal dichalcogenides are attracting a strong interest following the popularity of graphene and other carbon-based materials. In the field of chemical sensors, they offer some interesting features that could potentially overcome the limitation of graphene and metal oxides, such as the possibility of operating at room temperature. Molybdenum-based dichalcogenides in particular are among the most studied materials, thanks to their facile preparation techniques and promising performances. The present review summarizes the advances in the exploitation of these MoX2 materials as chemical sensors for the detection of typical environmental pollutants, such as NO2, NH3, CO and volatile organic compounds.

Antibacterial Compounds from Red Seaweeds (Rhodophyta

Directory of Open Access Journals (Sweden)

Noer Kasanah

2015-07-01

Full Text Available Seaweeds produce great variety of metabolites benefit for human. Red seaweeds (Rhodophyta are well known as producer of phycocolloids such agar, agarose, carragenan and great variety of secondary metabolites. This review discusses the red algal secondary metabolites with antibacterial activity. The chemical constituents of red algae are steroid, terpenoid, acetogenin and dominated by halogenated compounds mainly brominated compounds. Novel compounds with intriguing skeleton are also reported such as bromophycolides and neurymenolides. In summary, red seaweeds are potential sources for antibacterial agents and can serve as lead in synthesis of new natural medicines.

Effect of DPA and 1-MCP on chemical compounds related to superficial scald of Granny Smith apples

Energy Technology Data Exchange (ETDEWEB)

Moggia, C.; Moya-Leon, M. A.; Pereira, M.; Yuri, J. A.; Lobos, G. A.

2010-07-01

Research was carried out to study the mode of action of diphenylamine (DPA) and 1-methylcyclopropene (1-MCP), on control of superficial scald of Granny Smith apples (Malus domestica Borkh.), and its relation with chemical compounds. Fruit was harvested from a commercial orchard in Chile, 182 and 189 days after full bloom and received the following treatments: DPA (2,000 ppm); 1-MCP (1.2 ppm) and control (no treatment). All fruit was stored for 4 or 6 months at 0 degree centigrade. A completely randomized factorial design was used (2 harvest dates by 3 post harvest treatments). Monthly measurements were made on maturity indices, ethylene production rate (EPR), scald related compounds [a-farnesene (AF), conjugated trienes (CT), total anti-oxidants (AO)], and cell membrane stability. Following 4 and 6 months of storage, plus 7 days at 20 degree centigrade, scald was evaluated. After 6 months, DPA-treated fruit, from both harvests, showed similar firmness, EPR and AO, compared to the control. However, AF and CT were lower, and cell membrane stability higher. Conversely, 1-MCP-treated fruit showed a noticeable EPR suppression and AF inhibition, along with higher firmness, lower CT and AO, compared to the control and DPA. Furthermore, cell membrane stability was superior to that of the control and similar to that of the DPA. Treated fruit (DPA and 1-MCP) showed an important reduction in scald compared to the control. The effect of 1-MCP on the investigated compounds and the reduction in scald, confirms that ethylene plays a major role on its development. (Author) 50 refs.

Chemical Ecology of Stingless Bees.

Science.gov (United States)

Leonhardt, Sara Diana

2017-04-01

Stingless bees (Hymenoptera, Apidae: Meliponini) represent a highly diverse group of social bees confined to the world's tropics and subtropics. They show a striking diversity of structural and behavioral adaptations and are important pollinators of tropical plants. Despite their diversity and functional importance, their ecology, and especially chemical ecology, has received relatively little attention, particularly compared to their relative the honeybee, Apis mellifera. Here, I review various aspects of the chemical ecology of stingless bees, from communication over resource allocation to defense. I list examples in which functions of specific compounds (or compound groups) have been demonstrated by behavioral experiments, and show that many aspects (e.g., queen-worker interactions, host-parasite interactions, neuronal processing etc.) remain little studied. This review further reveals that the vast majority of studies on the chemical ecology of stingless bees have been conducted in the New World, whereas studies on Old World stingless bees are still comparatively rare. Given the diversity of species, behaviors and, apparently, chemical compounds used, I suggest that stingless bees provide an ideal subject for studying how functional context and the need for species specificity may interact to shape pheromone diversification in social insects.

Dendrimer encapsulated Silver nanoparticles as novel catalysts for reduction of aromatic nitro compounds

Science.gov (United States)

Asharani, I. V.; Thirumalai, D.; Sivakumar, A.

2017-11-01

Polyethylene glycol (PEG) core dendrimer encapsulated silver nanoparticles (AgNPs) were synthesized through normal chemical reduction method, where dendrimer acts as reducing and stabilizing agent. The encapsulated AgNPs were well characterized using TEM, DLS and XPS techniques. The synthesized AgNPs showed excellent catalytic activity towards the reduction of aromatic nitro compounds with sodium borohydride as reducing agent and the results substantiate that dendrimer encapsulated AgNPs can be an effective catalyst for the substituted nitro aromatic reduction reactions. Also the kinetics of different nitro compounds reductions was studied and presented.

PHARMACOLOGICAL AND MEDICINAL CHEMISTRY ASPECTS OF CANNABIS COMPOUNDS

Directory of Open Access Journals (Sweden)

T. Cotelea

2011-12-01

Full Text Available The current communication includes a general overview of the scientific interest and medicianl chemistry aspects of Cannabis compounds. It relates to metabolism, pharmacological action and phisico-chemical analysis of these compounds, as well as of some isomers differing in spatial arrangement of functional groups.

Life cycle responses of the midge Chironomus riparius to compounds with different modes of action.

NARCIS (Netherlands)

Marinkovic, M.; Verweij, R.A.; Nummerdor, G.A.; Jonker, M.J.; Kraak, M.H.S.; Admiraal, W.

2011-01-01

Compounds with different modes of action may affect life cycles of biota differently. The aim of the present study was therefore to investigate the impact of four chemicals with different modes of action, including the essential metal copper, the nonessential metal cadmium, the organometal

Life cycle responses of the midge Chironomus riparius to compounds with different modes of action

NARCIS (Netherlands)

Marinkovic, M.; Verweij, R.A.; Nummerdor, G.A.; Jonker, M.J.; Kraak, M.H.S.; Admiraal, W.

2011-01-01

Compounds with different modes of action may affect life cycles of biota differently. The aim of the present study was therefore to investigate the impact of four chemicals with different modes of action, including the essential metal copper, the nonessential metal cadmium, the organometal

Predicting Anatomical Therapeutic Chemical (ATC) Classification of Drugs by Integrating Chemical-Chemical Interactions and Similarities

Science.gov (United States)

Chen, Lei; Zeng, Wei-Ming; Cai, Yu-Dong; Feng, Kai-Yan; Chou, Kuo-Chen

2012-01-01

The Anatomical Therapeutic Chemical (ATC) classification system, recommended by the World Health Organization, categories drugs into different classes according to their therapeutic and chemical characteristics. For a set of query compounds, how can we identify which ATC-class (or classes) they belong to? It is an important and challenging problem because the information thus obtained would be quite useful for drug development and utilization. By hybridizing the informations of chemical-chemical interactions and chemical-chemical similarities, a novel method was developed for such purpose. It was observed by the jackknife test on a benchmark dataset of 3,883 drug compounds that the overall success rate achieved by the prediction method was about 73% in identifying the drugs among the following 14 main ATC-classes: (1) alimentary tract and metabolism; (2) blood and blood forming organs; (3) cardiovascular system; (4) dermatologicals; (5) genitourinary system and sex hormones; (6) systemic hormonal preparations, excluding sex hormones and insulins; (7) anti-infectives for systemic use; (8) antineoplastic and immunomodulating agents; (9) musculoskeletal system; (10) nervous system; (11) antiparasitic products, insecticides and repellents; (12) respiratory system; (13) sensory organs; (14) various. Such a success rate is substantially higher than 7% by the random guess. It has not escaped our notice that the current method can be straightforwardly extended to identify the drugs for their 2nd-level, 3rd-level, 4th-level, and 5th-level ATC-classifications once the statistically significant benchmark data are available for these lower levels. PMID:22514724

Relationships between volatile compounds and sensory characteristics in virgin olive oil by analytical and chemometric approaches.

Science.gov (United States)

Procida, Giuseppe; Cichelli, Angelo; Lagazio, Corrado; Conte, Lanfranco S

2016-01-15

The volatile fraction of virgin olive oil is characterised by low molecular weight compounds that vaporise at room temperature. In order to obtain an aroma profile similar to natural olfactory perception, the composition of the volatile compounds was determined by applying dynamic headspace gas chromatography, performed at room temperature, with a cryogenic trap directly connected to a gas chromatograph-mass spectrometer system. Samples were also evaluated according to European Union and International Olive Council official methods for sensory evaluation. In this paper, the composition of the volatile fraction of 25 extra virgin olive oils from different regions of Italy was analysed and some preliminary considerations on relationships between chemical composition of volatile fraction and sensory characteristics are reported. Forty-two compounds were identified by means of the particular analytical technique used. All the analysed samples, classified as extra virgin by the panel test, never present peaks whose magnitude is important enough in defected oils. The study was focused on the evaluation of volatile compounds responsible for the positive impact on olive odour properties ('green-fruity' and 'sweet') and olfactory perception. Chemometric evaluation of data, obtained through headspace analysis and the panel test evaluation, showed a correlation between chemical compounds and sensory properties. On the basis of the results, the positive attributes of virgin olive oil are divided into two separated groups: sweet types or green types. Sixteen volatile compounds with known positive impact on odour properties were extracted and identified. In particular, eight compounds seem correlated with sweet properties whereas the green sensation appears to be correlated with eight other different substances. The content of the compounds at six carbon atoms proves to be very important in defining positive attributes of extra virgin olive oils and sensory evaluation. © 2015

Análise sistemática de reagentes e resíduos sem identificação Systematic analysis of unidentified chemicals and wastes

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Júlio Carlos Afonso

2005-02-01

Full Text Available This work presents a detailed routine applied to the identification of unknown chemicals and wastes. 786 specimens were analyzed during 20 months. Unknown materials fell into three basic classes: (i commercial chemicals without labels or illegible ones; (ii laboratory synthesis products; (iii used solvents (including mixtures. Uranium and thorium were recovered form their wastes. Unknown chemicals were mainly inorganic compounds, many of which had never been opened. Alkaline salts were dominant, but also precious metal compounds were identified. Laboratory synthesis products were organic compounds. The final destination depended on the nature of the chemical. Most organic compounds were sent to incineration; inorganic salts were distributed among several public organizations, including secondary and technical schools. The work described in this paper greatly reduced the amount of wastes that had to be sent to disposal.

Portable Sensor for Chemical Nerve Agents and Organophosphorus Compounds

Science.gov (United States)

2015-08-18

as pesticides in crop, livestock, and poultry products and as chemical and biological warfare agents. As a result of the high toxicity and the...biomedical applications such as: tissue engineering, wound dressing materials, molecular imprinting, drug delivery, etc. In this experiment the hydrogel...agents have been exploited for use as pesticides in crop, livestock, and poultry products and as chemical and biological warfare agents. As a result of

Chemical composition and bioactive compounds of grape pomace (Vitis vinifera L., Benitaka variety, grown in the semiarid region of Northeast Brazil

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Eldina Castro Sousa

2014-03-01

Full Text Available Grape pomace (Vitis vinifera L., Benitaka variety, grown in the semiarid region of Northeast Brazil was evaluated in relation to chemical composition, and content of minerals and functional properties. Its microbiological quality and toxic potential, using Artemia salina sp, were also investigated. The results showed that the flour obtained from these residues had below neutral pH (3.82, moisture (3.33g/100g, acidity of (0.64g of citric acid/100g, and ash (4.65 g/100g. The amount of total dietary fiber (46.17g/100g stood out quantitatively compared to the content of carbohydrate (29.2g/100 g, protein (8.49g/100g, and lipids (8.16g/100g. The total energy was 224Kcal/100g. With regard to the compounds with functional properties, higher values of insoluble fiber 79% (36.4 g/100 g; vitamin C (26.25 mg of acid ascorbic/100g, and anthocyanins (131mg/100g were found. The minerals iron, potassium, zinc, manganese, and calcium were present in higher concentrations. There were no significant copper values. The results showed that the grape residues are an important source of nutrients and compounds with functional properties suggesting that they can be incorporated as an ingredient in the diet and/or used as a dietary supplement aiming at health benefits. The residues did not show microbiological contamination and were considered nontoxic.

Bioactive compounds of fresh and dehydrated green pepper

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Ana Marinho do Nascimento

2017-07-01

Full Text Available Pepper Capsicum annuum L., belongs to the Solanaceae family, which contains approximately 31 species. Bioactive compounds also known as phytochemicals are chemical and biochemical components that are present in most fruits and vegetables. The objective of the present study was to verify if the bioactive compounds of the green pepper remain after being submitted to the drying process. The experiment was conducted in a completely randomized design with 2 treatments and 5 replicates. Green peppers were used from the (Economic Center of Supply Corporation of the city of Patos, Paraíba. The peppers were packed in plastic boxes and transported to the Laboratory of Chemistry, Biochemistry and Food Analysis of the Federal University of Campina Grande, Campus Pombal. Where they were selected, washed and sanitized. After that, the minimum processing was done and the drying was carried out in a circulation oven at 60 ºC. At the end of the drying, the samples were crushed and sieved. After this process, the analyzes of ascorbic acid, chlorophylls, carotenoids, anthocyanin flavonoids and phenolic compounds. It was found that there was a significant difference between treatments. The bioactive properties of green pepper were not lost after the heat treatment. Some phytochemicals as ascorbic acid, carotenoids and phenolic compounds were concentrated. Therefore the loss of water during the drying process increased the concentration of the bioactive compounds of dehydrated pepper, the product obtained with this method exhibited high levels of phytochemicals, the use of drying may be an alternative to prolong the shelf life of the vegetable.

Can Coffee Chemical Compounds and Insecticidal Plants Be Harnessed for Control of Major Coffee Pests?

Science.gov (United States)

Green, Paul W C; Davis, Aaron P; Cossé, Allard A; Vega, Fernando E

2015-11-04

Pests and pathogens threaten coffee production worldwide and are difficult to control using conventional methods, such as insecticides. We review the literature on the chemistry of coffee, concentrating on compounds most commonly reported from Coffea arabica and Coffea canephora. Differences in chemistry can distinguish coffee species and varieties, and plants grown under different biogeographic conditions exhibit different chemotypes. A number of chemical groups, such as alkaloids and caffeoylquinic acids, are known to be insecticidal, but most studies have investigated their effects on coffee quality and flavor. More research is required to bridge this gap in knowledge, so that coffee can be bred to be more resistant to pests. Furthermore, we report on some pesticidal plants that have been used for control of coffee pests. Locally sourced pesticidal plants have been underutilized and offer a sustainable alternative to conventional insecticides and could be used to augment breeding for resilience of coffee plants.

Mining collections of compounds with Screening Assistant 2

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Guilloux Vincent

2012-08-01

Full Text Available Abstract Background High-throughput screening assays have become the starting point of many drug discovery programs for large pharmaceutical companies as well as academic organisations. Despite the increasing throughput of screening technologies, the almost infinite chemical space remains out of reach, calling for tools dedicated to the analysis and selection of the compound collections intended to be screened. Results We present Screening Assistant 2 (SA2, an open-source JAVA software dedicated to the storage and analysis of small to very large chemical libraries. SA2 stores unique molecules in a MySQL database, and encapsulates several chemoinformatics methods, among which: providers management, interactive visualisation, scaffold analysis, diverse subset creation, descriptors calculation, sub-structure / SMART search, similarity search and filtering. We illustrate the use of SA2 by analysing the composition of a database of 15 million compounds collected from 73 providers, in terms of scaffolds, frameworks, and undesired properties as defined by recently proposed HTS SMARTS filters. We also show how the software can be used to create diverse libraries based on existing ones. Conclusions Screening Assistant 2 is a user-friendly, open-source software that can be used to manage collections of compounds and perform simple to advanced chemoinformatics analyses. Its modular design and growing documentation facilitate the addition of new functionalities, calling for contributions from the community. The software can be downloaded at http://sa2.sourceforge.net/.

Mining collections of compounds with Screening Assistant 2

Science.gov (United States)

2012-01-01

Background High-throughput screening assays have become the starting point of many drug discovery programs for large pharmaceutical companies as well as academic organisations. Despite the increasing throughput of screening technologies, the almost infinite chemical space remains out of reach, calling for tools dedicated to the analysis and selection of the compound collections intended to be screened. Results We present Screening Assistant 2 (SA2), an open-source JAVA software dedicated to the storage and analysis of small to very large chemical libraries. SA2 stores unique molecules in a MySQL database, and encapsulates several chemoinformatics methods, among which: providers management, interactive visualisation, scaffold analysis, diverse subset creation, descriptors calculation, sub-structure / SMART search, similarity search and filtering. We illustrate the use of SA2 by analysing the composition of a database of 15 million compounds collected from 73 providers, in terms of scaffolds, frameworks, and undesired properties as defined by recently proposed HTS SMARTS filters. We also show how the software can be used to create diverse libraries based on existing ones. Conclusions Screening Assistant 2 is a user-friendly, open-source software that can be used to manage collections of compounds and perform simple to advanced chemoinformatics analyses. Its modular design and growing documentation facilitate the addition of new functionalities, calling for contributions from the community. The software can be downloaded at http://sa2.sourceforge.net/. PMID:23327565

The importance of glyceraldehyde radiolysis in chemical evolution

International Nuclear Information System (INIS)