Soil parameters are key factors to predict metal bioavailability to snails based on chemical extractant data

Energy Technology Data Exchange (ETDEWEB)

Pauget, B.; Gimbert, F., E-mail: frederic.gimbert@univ-fcomte.fr; Scheifler, R.; Coeurdassier, M.; Vaufleury, A. de

2012-08-01

Although soil characteristics modulate metal mobility and bioavailability to organisms, they are often ignored in the risk assessment of metal transfer. This paper aims to determine the ability of chemical methods to assess and predict cadmium (Cd), lead (Pb) and zinc (Zn) environmental bioavailability to the land snail Cantareus aspersus. Snails were exposed in the laboratory for 28 days to 17 soils from around a former smelter. The soils were selected for their range of pH, organic matter, clay content, and Cd, Pb and Zn concentrations. The influence of soil properties on environmental availability (estimated using HF-HClO{sub 4}, EDTA, CaCl{sub 2}, NH{sub 4}NO{sub 3}, NaNO{sub 3}, free ion activity and total dissolved metal concentration in soil solution) and on environmental bioavailability (modelled using accumulation kinetics) was identified. Among the seven chemical methods, only the EDTA and the total soil concentration can be used to assess Cd and Pb environmental bioavailability to snails (r Superscript-Two {sub adj} = 0.67 and 0.77, respectively). For Zn, none of the chemical methods were suitable. Taking into account the influence of the soil characteristics (pH and CEC) allows a better prediction of Cd and Pb environmental bioavailability (r Superscript-Two {sub adj} = 0.82 and 0.83, respectively). Even though alone none of the chemical methods tested could assess Zn environmental bioavailability to snails, the addition of pH, iron and aluminium oxides allowed the variation of assimilation fluxes to be predicted. A conceptual and practical method to use soil characteristics for risk assessment is proposed based on these results. We conclude that as yet there is no universal chemical method to predict metal environmental bioavailability to snails, and that the soil factors having the greatest impact depend on the metal considered. - Highlights: Black-Right-Pointing-Pointer New approach to identify chemical methods able to predict metal bioavailability

Health and environmental effects of complex chemical mixtures: proceedings

Energy Technology Data Exchange (ETDEWEB)

1985-01-01

The Office of Health and Environmental Research (OHER) of the Department of Energy supports a broad long-term research program on human health and environmental effects from potential exposure to energy-related complex chemical mixtures. The program seeks basic mechanistic data on the effects of complex mixtures at the cellular, molecular, and whole animal levels to aid in predicting human health effects and seeks ecological data on biological and physical transformations in the mixtures, concentrations of the mixtures in various compartments of the environment, and potential routes for human exposure to these mixtures (e.g., food chain). On June 17-18, 1985, OHER held its First Annual Technical Meeting on the Complex Chemical Mixtures Program in Chicago, IL. The primary purpose of the meeting was to enable principal investigators to report the research status and accomplishments of ongoing complex chemical mixture studies supported by OHER. To help focus future research directions round table discussions were conducted.

Environmental Chemicals in Breast Milk

Science.gov (United States)

Most of the information available on environmental chemicals in breast milk is focused on persistent, lipophilic chemicals; the database on levels of these chemicals has expanded substantially since the 1950s. Currently, various types of chemicals are measured in breast milk and ...

Environmental risk assessment of selected organic chemicals based on TOC test and QSAR estimation models.

Science.gov (United States)

Chi, Yulang; Zhang, Huanteng; Huang, Qiansheng; Lin, Yi; Ye, Guozhu; Zhu, Huimin; Dong, Sijun

2018-02-01

Environmental risks of organic chemicals have been greatly determined by their persistence, bioaccumulation, and toxicity (PBT) and physicochemical properties. Major regulations in different countries and regions identify chemicals according to their bioconcentration factor (BCF) and octanol-water partition coefficient (Kow), which frequently displays a substantial correlation with the sediment sorption coefficient (Koc). Half-life or degradability is crucial for the persistence evaluation of chemicals. Quantitative structure activity relationship (QSAR) estimation models are indispensable for predicting environmental fate and health effects in the absence of field- or laboratory-based data. In this study, 39 chemicals of high concern were chosen for half-life testing based on total organic carbon (TOC) degradation, and two widely accepted and highly used QSAR estimation models (i.e., EPI Suite and PBT Profiler) were adopted for environmental risk evaluation. The experimental results and estimated data, as well as the two model-based results were compared, based on the water solubility, Kow, Koc, BCF and half-life. Environmental risk assessment of the selected compounds was achieved by combining experimental data and estimation models. It was concluded that both EPI Suite and PBT Profiler were fairly accurate in measuring the physicochemical properties and degradation half-lives for water, soil, and sediment. However, the half-lives between the experimental and the estimated results were still not absolutely consistent. This suggests deficiencies of the prediction models in some ways, and the necessity to combine the experimental data and predicted results for the evaluation of environmental fate and risks of pollutants. Copyright © 2016. Published by Elsevier B.V.

Geochemical induced degradation of environmental chemicals

Energy Technology Data Exchange (ETDEWEB)

Parlar, H

1984-09-01

Attempts to correlate the concentration of organic chemicals in the environment with their production figures have resulted in a large deficit; this includes environmental chemicals such as chlorinated hydrocarbons. It has been assumed that analytical errors accounted for this deficit. Another explanation, however, allows for reactions of compounds under biotic and abiotic conditions. Because of the biostability of many organic chemicals biological transformation mechanisms can bring about slight change only. By contrast, abiotic environmental factors such as the UV-irradiation or decomposition on natural surfaces contribute considerably to the transformation of this substance class. An investigation of such abiotic charges of organic chemicals must therefore pay particular attention to dynamic and catalytic effects primarily attributable to the respective molecular state and interactions with the environment. This paper deals with the photoinduced reactions of organic substances adsorbed on natural surfaces and their significance for the degradability of environmental chemicals.

Environmentally benign chemical synthesis and processing

International Nuclear Information System (INIS)

Hancock, K.G.

1992-01-01

A new era of university-industry-government partnership is required to address the intertwined problems of industrial economic competitiveness and environmental quality. Chemicals that go up the stacks and down the drains are simultaneously a serious detriment to the environment, a waste of natural resources, and a threat to industrial profitability. Recently, the NSF Divisions of Chemistry and chemical and Thermal Systems have joined with the Council for Chemical research in a new grant program to reduce pollution at the source by underwriting research aimed at environmentally benign chemical synthesis and processing. Part of a broader NSF initiative on environmental science research, this new program serves as a model for university-industry-government joint action and technology transfer. Other features of this program and related activities will be described in this paper

High-throughput dietary exposure predictions for chemical migrants from food contact substances for use in chemical prioritization.

Science.gov (United States)

Biryol, Derya; Nicolas, Chantel I; Wambaugh, John; Phillips, Katherine; Isaacs, Kristin

2017-11-01

Under the ExpoCast program, United States Environmental Protection Agency (EPA) researchers have developed a high-throughput (HT) framework for estimating aggregate exposures to chemicals from multiple pathways to support rapid prioritization of chemicals. Here, we present methods to estimate HT exposures to chemicals migrating into food from food contact substances (FCS). These methods consisted of combining an empirical model of chemical migration with estimates of daily population food intakes derived from food diaries from the National Health and Nutrition Examination Survey (NHANES). A linear regression model for migration at equilibrium was developed by fitting available migration measurements as a function of temperature, food type (i.e., fatty, aqueous, acidic, alcoholic), initial chemical concentration in the FCS (C 0 ) and chemical properties. The most predictive variables in the resulting model were C 0 , molecular weight, log K ow , and food type (R 2 =0.71, pchemicals identified via publicly-available data sources as being present in polymer FCSs were predicted for 12 food groups (combinations of 3 storage temperatures and food type). The model was parameterized with screening-level estimates of C 0 based on the functional role of chemicals in FCS. By combining these concentrations with daily intakes for food groups derived from NHANES, population ingestion exposures of chemical in mg/kg-bodyweight/day (mg/kg-BW/day) were estimated. Calibrated aggregate exposures were estimated for 1931 chemicals by fitting HT FCS and consumer product exposures to exposures inferred from NHANES biomonitoring (R 2 =0.61, pchemicals), they can provide critical refinement to aggregate exposure predictions used in risk-based chemical priority-setting. Published by Elsevier Ltd.

Sea-dumped chemical weapons: environmental risk, occupational hazard.

Science.gov (United States)

Greenberg, M I; Sexton, K J; Vearrier, D

2016-01-01

Chemical weapons dumped into the ocean for disposal in the twentieth century pose a continuing environmental and human health risk. In this review we discuss locations, quantity, and types of sea-dumped chemical weapons, related environmental concerns, and human encounters with sea-dumped chemical weapons. We utilized the Ovid (http://ovidsp.tx.ovid.com) and PubMed (http://www.pubmed.org) search engines to perform MEDLINE searches for the terms 'sea-dumped chemical weapons', 'chemical warfare agents', and 'chemical munitions'. The searches returned 5863 articles. Irrelevant and non-English articles were excluded. A review of the references for these articles yielded additional relevant sources, with a total of 64 peer-reviewed articles cited in this paper. History and geography of chemical weapons dumping at sea: Hundreds of thousands of tons of chemical munitions were disposed off at sea following World War II. European, Russian, Japanese, and United States coasts are the areas most affected worldwide. Several areas in the Baltic and North Seas suffered concentrated large levels of dumping, and these appear to be the world's most studied chemical warfare agent marine dumping areas. Chemical warfare agents: Sulfur mustard, Lewisite, and the nerve agents appear to be the chemical warfare agents most frequently disposed off at sea. Multiple other type of agents including organoarsenicals, blood agents, choking agents, and lacrimators were dumped at sea, although in lesser volumes. Environmental concerns: Numerous geohydrologic variables contribute to the rate of release of chemical agents from their original casings, leading to difficult and inexact modeling of risk of release into seawater. Sulfur mustard and the organoarsenicals are the most environmentally persistent dumped chemical agents. Sulfur mustard in particular has a propensity to form a solid or semi-solid lump with a polymer coating of breakdown products, and can persist in this state on the ocean floor

Prioritizing Environmental Chemicals for Obesity and Diabetes ...

Science.gov (United States)

Background: Diabetes and obesity are major threats to public health in the US and abroad. Understanding the role chemicals in our environment play in the development of these conditions is an emerging issue in environmental health, although identifying and prioritizing chemicals for testing beyond those already implicated in the literature is a challenge. This review is intended to help researchers generate hypotheses about chemicals potentially contributing to diabetes and obesity-related health outcomes by summarizing relevant findings from the US Environmental Protection Agency (EPA) ToxCast high-throughput screening (HTS) program. Objectives: To develop new hypotheses around environmental chemicals of potential interest for diabetes- or obesity-related outcomes using high throughput screening data. Methods: Identify ToxCast assay targets relevant to several biological processes related to diabetes and obesity (insulin sensitivity in peripheral tissue, pancreatic islet and beta cell function, adipocyte dierentiation, and feeding behavior) and present chemical screening data against those assay targets to identify chemicals of potential interest. Discussion: Results of this screening-level analysis suggest that the spectrum of environmental chemicals to consider in research related to diabetes and obesity is much broader than indicated from research papers and reviews published in the peer-reviewed literature. Testing of hypotheses based on ToxCast data will a

From consumption to harvest: Environmental fate prediction of excreted ionizable trace organic chemicals

DEFF Research Database (Denmark)

Polesel, Fabio; Plósz, Benedek G.; Trapp, Stefan

2015-01-01

Excreted trace organic chemicals, e.g., pharmaceuticals and biocides, typically undergo incomplete elimination in municipal wastewater treatment plants (WWTPs) and are released to surface water via treated effluents and to agricultural soils through sludge amendment and/or irrigation with freshwa......Excreted trace organic chemicals, e.g., pharmaceuticals and biocides, typically undergo incomplete elimination in municipal wastewater treatment plants (WWTPs) and are released to surface water via treated effluents and to agricultural soils through sludge amendment and/or irrigation...... with freshwater or reclaimed wastewater. Recent research has shown the tendency for these substances to accumulate in food crops. In this study, we developed and applied a simulation tool to predict the fate of three ionizable trace chemicals (triclosan-TCS, furosemide-FUR, ciprofloxacin-CIP) from human...... and a recently developed dynamic soil-plant uptake model. The simulation tool was tested using country-specific (e.g., consumption/emission rates, precipitation and temperature) input data. A Monte Carlo-based approach was adopted to account for the uncertainty associated to physico-chemical and biokinetic model...

In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning

Science.gov (United States)

There are little available toxicity data on the vast majority of chemicals in commerce. High-throughput screening (HTS) studies, such as those being carried out by the U.S. Environmental Protection Agency (EPA) ToxCast program in partnership with the federal Tox21 research progra...

Environmental chemicals in human milk: a review of levels, infant exposures and health, and guidance for future research

International Nuclear Information System (INIS)

LaKind, Judy S.; Amina Wilkins, A.; Berlin, Cheston M.

2004-01-01

The aim of this review is to introduce the reader to various science and policy aspects of the topic of environmental chemicals in human milk. Although information on environmental chemicals in human milk has been available since the 1950s, it is only relatively recently that public awareness of the issue has grown. This review on environmental chemicals in human milk provides a resource summarizing what is currently known about levels and trends of environmental chemicals in human milk, potential infant exposures, and benefits of breast-feeding relative to the risks of exposures to environmental chemicals. The term 'environmental chemicals', as it pertains to human milk, refers to many classes of exogenous chemicals that may be detected in human milk. For example, pharmaceutical agents and alcohol are environmental chemicals that have been found in human milk. Other chemicals, such as heavy metals and volatile organic compounds, have also been detected in human milk. Most research on environmental chemicals in human milk has concentrated on persistent, bioaccumulative, and toxic (PBT) chemicals. In this review, a description of human milk is provided, including a brief review of endogenous substances in human milk. Determinants of levels of PBTs are discussed, as are models that have been developed to predict levels of PBTs in human milk and associated body burdens in breast-feeding infants. Methodologies for human milk sampling and analysis, and concepts for consideration in interpretation and communication of study results, as developed by the Technical Workshop on Human Milk Surveillance and Research for Environmental Chemicals in the United States are described. Studies which have compared the health risks and benefits associated with breast-feeding and formula-feeding are discussed

Predicting ready biodegradability of premanufacture notice chemicals.

Science.gov (United States)

Boethling, Robert S; Lynch, David G; Thom, Gary C

2003-04-01

Chemical substances other than pesticides, drugs, and food additives are regulated by the U.S. Environmental Protection Agency (U.S. EPA) under the Toxic Substances Control Act (TSCA), but the United States does not require that new substances be tested automatically for such critical properties as biodegradability. The resulting lack of submitted data has fostered the development of estimation methods, and the BioWIN models for predicting biodegradability from chemical structure have played a prominent role in premanufacture notice (PMN) review. Until now, validation efforts have used only the Japanese Ministry of International Trade and Industry (MITI) test data and have not included all models. To assess BioWIN performance with PMN substances, we assembled a database of PMNs for which ready biodegradation data had been submitted over the period 1995 through 2001. The 305 PMN structures are highly varied and pose major challenges to chemical property estimation. Despite the variability of ready biodegradation tests, the use of at least six different test methods, and widely varying quality of submitted data, accuracy of four of six BioWIN models (MITI linear, MITI nonlinear, survey ultimate, survey primary) was in the 80+% range for predicting ready biodegradability. Greater accuracy (>90%) can be achieved by using model estimates only when the four models agree (true for 3/4 of the PMNs). The BioWIN linear and nonlinear probability models did not perform as well even when classification criteria were optimized. The results suggest that the MITI and survey BioWIN models are suitable for use in screening-level applications.

Risk from environmental chemicals

Energy Technology Data Exchange (ETDEWEB)

Somers, E [Environmental Health Directorate, Health Protection Branch, Health and Welfare Canada, Ontario

1982-01-01

The elements of risk assessment, namely risk identification, risk estimation, risk evaluation and risk management, are described with respect to the control of environmental chemicals. The methodology of risk estimation is outlined and examples given of its application to regulatory decision-making for a number of chemicals in Canada. Finally, the extent and limitations of the process of risk evaluation are considered together with the need to recognize the importance of the public's perception of the level of risk.

Comparative study of biodegradability prediction of chemicals using decision trees, functional trees, and logistic regression.

Science.gov (United States)

Chen, Guangchao; Li, Xuehua; Chen, Jingwen; Zhang, Ya-Nan; Peijnenburg, Willie J G M

2014-12-01

Biodegradation is the principal environmental dissipation process of chemicals. As such, it is a dominant factor determining the persistence and fate of organic chemicals in the environment, and is therefore of critical importance to chemical management and regulation. In the present study, the authors developed in silico methods assessing biodegradability based on a large heterogeneous set of 825 organic compounds, using the techniques of the C4.5 decision tree, the functional inner regression tree, and logistic regression. External validation was subsequently carried out by 2 independent test sets of 777 and 27 chemicals. As a result, the functional inner regression tree exhibited the best predictability with predictive accuracies of 81.5% and 81.0%, respectively, on the training set (825 chemicals) and test set I (777 chemicals). Performance of the developed models on the 2 test sets was subsequently compared with that of the Estimation Program Interface (EPI) Suite Biowin 5 and Biowin 6 models, which also showed a better predictability of the functional inner regression tree model. The model built in the present study exhibits a reasonable predictability compared with existing models while possessing a transparent algorithm. Interpretation of the mechanisms of biodegradation was also carried out based on the models developed. © 2014 SETAC.

Evaluation of environmental impact predictions

International Nuclear Information System (INIS)

Cunningham, P.A.; Adams, S.M.; Kumar, K.D.

1977-01-01

An analysis and evaluation of the ecological monitoring program at the Surry Nuclear Power Plant showed that predictions of potential environmental impact made in the Final Environmental Statement (FES), which were based on generally accepted ecological principles, were not completely substantiated by environmental monitoring data. The Surry Nuclear Power Plant (Units 1 and 2) was chosen for study because of the facility's relatively continuous operating history and the availability of environmental data adequate for analysis. Preoperational and operational fish monitoring data were used to assess the validity of the FES prediction that fish would congregate in the thermal plume during winter months and would avoid the plume during summer months. Analysis of monitoring data showed that fish catch per unit effort (CPE) was generally high in the thermal plume during winter months; however, the highest fish catches occurred in the plume during the summer. Possible explanations for differences between the FES prediction and results observed in analysis of monitoring data are discussed, and general recommendations are outlined for improving impact assessment predictions

Human exposure assessment to environmental chemicals using biomonitoring.

Science.gov (United States)

Calafat, Antonia M; Ye, Xiaoyun; Silva, Manori J; Kuklenyik, Zsuzsanna; Needham, Larry L

2006-02-01

In modern societies, humans may be exposed to a wide spectrum of environmental chemicals. Although the health significance of this exposure for many chemicals is unknown, studies to investigate the prevalence of exposure are warranted because of the chemicals' potential harmful health effects, as often indicated in animal studies. Three tools have been used to assess exposure: exposure history/questionnaire information, environmental monitoring, and biomonitoring (i.e. measuring concentrations of the chemicals, their metabolites, or their adducts in human specimens). We present an overview on the use of biomonitoring in exposure assessment using phthalates, bisphenol A and other environmental phenols, and perfluorinated chemicals as examples. We discuss some factors relevant for interpreting and understanding biomonitoring data, including selection of both biomarkers of exposure and human matrices, and toxicokinetic information. The use of biomonitoring in human risk assessment is not discussed.

Alternative Testing Methods for Predicting Health Risk from Environmental Exposures

Directory of Open Access Journals (Sweden)

Annamaria Colacci

2014-08-01

Full Text Available Alternative methods to animal testing are considered as promising tools to support the prediction of toxicological risks from environmental exposure. Among the alternative testing methods, the cell transformation assay (CTA appears to be one of the most appropriate approaches to predict the carcinogenic properties of single chemicals, complex mixtures and environmental pollutants. The BALB/c 3T3 CTA shows a good degree of concordance with the in vivo rodent carcinogenesis tests. Whole-genome transcriptomic profiling is performed to identify genes that are transcriptionally regulated by different kinds of exposures. Its use in cell models representative of target organs may help in understanding the mode of action and predicting the risk for human health. Aiming at associating the environmental exposure to health-adverse outcomes, we used an integrated approach including the 3T3 CTA and transcriptomics on target cells, in order to evaluate the effects of airborne particulate matter (PM on toxicological complex endpoints. Organic extracts obtained from PM2.5 and PM1 samples were evaluated in the 3T3 CTA in order to identify effects possibly associated with different aerodynamic diameters or airborne chemical components. The effects of the PM2.5 extracts on human health were assessed by using whole-genome 44 K oligo-microarray slides. Statistical analysis by GeneSpring GX identified genes whose expression was modulated in response to the cell treatment. Then, modulated genes were associated with pathways, biological processes and diseases through an extensive biological analysis. Data derived from in vitro methods and omics techniques could be valuable for monitoring the exposure to toxicants, understanding the modes of action via exposure-associated gene expression patterns and to highlight the role of genes in key events related to adversity.

Chemical stimulation in unconventional hydrocarbons extraction in the USA: a preliminary environmental risk assessment.

Science.gov (United States)

Sutra, Emilie; Spada, Matteo; Burgherr, Peter

2016-04-01

While the exploitation of unconventional resources recently shows an extensive development, the stimulation techniques in use in this domain arouse growing public concerns. Often in the shadow of the disputed hydraulic fracturing process, the matrix acidizing is however a complementary or alternative procedure to enhance the reservoir connectivity. Although acidizing processes are widespread within the traditional hydrocarbons sources exploration, the matrix acidizing does not appear to be commonly used in unconventional hydrocarbons formations due to their low permeability. Nonetheless, this process has been recently applied to the Monterey formation, a shale oil play in California. These stimulation fluids are composed by various chemicals, what represents a matter of concern for public as well as for authorities. As a consequence, a risk assessment implying an exposure and toxicity analysis is needed. Focusing on site surface accidents, e.g., leak of a chemical from a storage tank, we develop in this study concentration scenarios for different exposure pathways to estimate the potential environmental risk associated with the use of specific hazardous substances in the matrix acidizing process for unconventional hydrocarbon reservoirs in the USA. Primary, information about the usage of different hazardous substances have been collected in order to extract the most frequently used chemicals. Afterwards, a probabilistic estimation of the environmental risk associated with the use of these chemicals is carried out by comparing the Predicted Environmental Concentrations (PEC) distribution with the Predicted No Effect Concentrations (PNEC) value. The latter is collected from a literature review, whereas the PEC is estimated as probability distribution concentrations in different environmental compartments (e.g., soil) built upon various predefined accident scenarios. By applying a probabilistic methodology for the concentrations, the level at which the used chemicals

Quantitative Structure-Use Relationship Model Predictions to evaluate Tox21 Chemicals as Functional Substitutes and Candidate Alternatives

Data.gov (United States)

U.S. Environmental Protection Agency — This dataset provides a prediction for all Tox21 chemicals with available QSUR descriptors across all 41 valid QSUR models developed with FUse. This dataset is...

Environmental fate and transport of chemical signatures from buried landmines -- Screening model formulation and initial simulations

Energy Technology Data Exchange (ETDEWEB)

Phelan, J.M.; Webb, S.W.

1997-06-01

The fate and transport of chemical signature molecules that emanate from buried landmines is strongly influenced by physical chemical properties and by environmental conditions of the specific chemical compounds. Published data have been evaluated as the input parameters that are used in the simulation of the fate and transport processes. A one-dimensional model developed for screening agricultural pesticides was modified and used to simulate the appearance of a surface flux above a buried landmine, estimate the subsurface total concentration, and show the phase specific concentrations at the ground surface. The physical chemical properties of TNT cause a majority of the mass released to the soil system to be bound to the solid phase soil particles. The majority of the transport occurs in the liquid phase with diffusion and evaporation driven advection of soil water as the primary mechanisms for the flux to the ground surface. The simulations provided herein should only be used for initial conceptual designs of chemical pre-concentration subsystems or complete detection systems. The physical processes modeled required necessary simplifying assumptions to allow for analytical solutions. Emerging numerical simulation tools will soon be available that should provide more realistic estimates that can be used to predict the success of landmine chemical detection surveys based on knowledge of the chemical and soil properties, and environmental conditions where the mines are buried. Additional measurements of the chemical properties in soils are also needed before a fully predictive approach can be confidently applied.

Developing predictions of in vivo developmental toxicity of ToxCast chemicals using mouse embryonic stem cells.

Science.gov (United States)

Developing predictions of in vivo developmental toxicity of ToxCast chemicals using mouse embryonic stem cells S. Hunter, M. Rosen, M. Hoopes, H. Nichols, S. Jeffay, K. Chandler1, Integrated Systems Toxicology Division, National Health and Environmental Effects Research Labor...

Chemical-gene interaction networks and causal reasoning for biological effects prediction and prioritization of contaminants for environmental monitoring and surveillance

Science.gov (United States)

Evaluating the potential human health and ecological risks associated with exposures to complex chemical mixtures in the environment is one of the main challenges of chemical safety assessment and environmental protection. There is a need for approaches that can help to integrat...

In vitro cardiotoxicity assessment of environmental chemicals using an organotypic human induced pluripotent stem cell-derived model

Energy Technology Data Exchange (ETDEWEB)

Sirenko, Oksana, E-mail: oksana.sirenko@moldev.com [Molecular Devices, LLC, Sunnyvale, CA (United States); Grimm, Fabian A. [Department of Veterinary Integrative Biosciences, Texas A& M University, College Station, TX (United States); Ryan, Kristen R. [Division of the National Toxicology Program, National Institute of Environmental Health Sciences, Research Triangle Park, NC (United States); Iwata, Yasuhiro; Chiu, Weihsueh A. [Department of Veterinary Integrative Biosciences, Texas A& M University, College Station, TX (United States); Parham, Frederick [Division of the National Toxicology Program, National Institute of Environmental Health Sciences, Research Triangle Park, NC (United States); Wignall, Jessica A. [ICF, Fairfax, VA (United States); Anson, Blake [Cellular Dynamics International, Madison, WI (United States); Cromwell, Evan F. [Protein Fluidics, Inc., Burlingame, CA (United States); Behl, Mamta [Division of the National Toxicology Program, National Institute of Environmental Health Sciences, Research Triangle Park, NC (United States); Rusyn, Ivan [Department of Veterinary Integrative Biosciences, Texas A& M University, College Station, TX (United States); Tice, Raymond R. [Division of the National Toxicology Program, National Institute of Environmental Health Sciences, Research Triangle Park, NC (United States)

2017-05-01

An important target area for addressing data gaps through in vitro screening is the detection of potential cardiotoxicants. Despite the fact that current conservative estimates relate at least 23% of all cardiovascular disease cases to environmental exposures, the identities of the causative agents remain largely uncharacterized. Here, we evaluate the feasibility of a combinatorial in vitro/in silico screening approach for functional and mechanistic cardiotoxicity profiling of environmental hazards using a library of 69 representative environmental chemicals and drugs. Human induced pluripotent stem cell-derived cardiomyocytes were exposed in concentration-response for 30 min or 24 h and effects on cardiomyocyte beating and cellular and mitochondrial toxicity were assessed by kinetic measurements of intracellular Ca{sup 2+} flux and high-content imaging using the nuclear dye Hoechst 33342, the cell viability marker Calcein AM, and the mitochondrial depolarization probe JC-10. More than half of the tested chemicals exhibited effects on cardiomyocyte beating after 30 min of exposure. In contrast, after 24 h, effects on cell beating without concomitant cytotoxicity were observed in about one third of the compounds. Concentration-response data for in vitro bioactivity phenotypes visualized using the Toxicological Prioritization Index (ToxPi) showed chemical class-specific clustering of environmental chemicals, including pesticides, flame retardants, and polycyclic aromatic hydrocarbons. For environmental chemicals with human exposure predictions, the activity-to-exposure ratios between modeled blood concentrations and in vitro bioactivity were between one and five orders of magnitude. These findings not only demonstrate that some ubiquitous environmental pollutants might have the potential at high exposure levels to alter cardiomyocyte function, but also indicate similarities in the mechanism of these effects both within and among chemicals and classes. - Highlights: �

In vitro cardiotoxicity assessment of environmental chemicals using an organotypic human induced pluripotent stem cell-derived model

International Nuclear Information System (INIS)

Sirenko, Oksana; Grimm, Fabian A.; Ryan, Kristen R.; Iwata, Yasuhiro; Chiu, Weihsueh A.; Parham, Frederick; Wignall, Jessica A.; Anson, Blake; Cromwell, Evan F.; Behl, Mamta; Rusyn, Ivan; Tice, Raymond R.

2017-01-01

An important target area for addressing data gaps through in vitro screening is the detection of potential cardiotoxicants. Despite the fact that current conservative estimates relate at least 23% of all cardiovascular disease cases to environmental exposures, the identities of the causative agents remain largely uncharacterized. Here, we evaluate the feasibility of a combinatorial in vitro/in silico screening approach for functional and mechanistic cardiotoxicity profiling of environmental hazards using a library of 69 representative environmental chemicals and drugs. Human induced pluripotent stem cell-derived cardiomyocytes were exposed in concentration-response for 30 min or 24 h and effects on cardiomyocyte beating and cellular and mitochondrial toxicity were assessed by kinetic measurements of intracellular Ca 2+ flux and high-content imaging using the nuclear dye Hoechst 33342, the cell viability marker Calcein AM, and the mitochondrial depolarization probe JC-10. More than half of the tested chemicals exhibited effects on cardiomyocyte beating after 30 min of exposure. In contrast, after 24 h, effects on cell beating without concomitant cytotoxicity were observed in about one third of the compounds. Concentration-response data for in vitro bioactivity phenotypes visualized using the Toxicological Prioritization Index (ToxPi) showed chemical class-specific clustering of environmental chemicals, including pesticides, flame retardants, and polycyclic aromatic hydrocarbons. For environmental chemicals with human exposure predictions, the activity-to-exposure ratios between modeled blood concentrations and in vitro bioactivity were between one and five orders of magnitude. These findings not only demonstrate that some ubiquitous environmental pollutants might have the potential at high exposure levels to alter cardiomyocyte function, but also indicate similarities in the mechanism of these effects both within and among chemicals and classes. - Highlights: �

In Silico Prediction of Chemicals Binding to Aromatase with Machine Learning Methods.

Science.gov (United States)

Du, Hanwen; Cai, Yingchun; Yang, Hongbin; Zhang, Hongxiao; Xue, Yuhan; Liu, Guixia; Tang, Yun; Li, Weihua

2017-05-15

Environmental chemicals may affect endocrine systems through multiple mechanisms, one of which is via effects on aromatase (also known as CYP19A1), an enzyme critical for maintaining the normal balance of estrogens and androgens in the body. Therefore, rapid and efficient identification of aromatase-related endocrine disrupting chemicals (EDCs) is important for toxicology and environment risk assessment. In this study, on the basis of the Tox21 10K compound library, in silico classification models for predicting aromatase binders/nonbinders were constructed by machine learning methods. To improve the prediction ability of the models, a combined classifier (CC) strategy that combines different independent machine learning methods was adopted. Performances of the models were measured by test and external validation sets containing 1336 and 216 chemicals, respectively. The best model was obtained with the MACCS (Molecular Access System) fingerprint and CC method, which exhibited an accuracy of 0.84 for the test set and 0.91 for the external validation set. Additionally, several representative substructures for characterizing aromatase binders, such as ketone, lactone, and nitrogen-containing derivatives, were identified using information gain and substructure frequency analysis. Our study provided a systematic assessment of chemicals binding to aromatase. The built models can be helpful to rapidly identify potential EDCs targeting aromatase.

Methods and techniques for prediction of environmental impact

International Nuclear Information System (INIS)

1992-04-01

Environmental impact assessment (EIA) is the procedure that helps decision makers understand the environmental implications of their decisions. The prediction of environmental effects or impact is an extremely important part of the EIA procedure and improvements in existing capabilities are needed. Considerable attention is paid within environmental impact assessment and in handbooks on EIA to methods for identifying and evaluating environmental impacts. However, little attention is given to the issue distribution of information on impact prediction methods. The quantitative or qualitative methods for the prediction of environmental impacts appear to be the two basic approaches for incorporating environmental concerns into the decision-making process. Depending on the nature of the proposed activity and the environment likely to be affected, a combination of both quantitative and qualitative methods is used. Within environmental impact assessment, the accuracy of methods for the prediction of environmental impacts is of major importance while it provides for sound and well-balanced decision making. Pertinent and effective action to deal with the problems of environmental protection and the rational use of natural resources and sustainable development is only possible given objective methods and techniques for the prediction of environmental impact. Therefore, the Senior Advisers to ECE Governments on Environmental and Water Problems, decided to set up a task force, with the USSR as lead country, on methods and techniques for the prediction of environmental impacts in order to undertake a study to review and analyse existing methodological approaches and to elaborate recommendations to ECE Governments. The work of the task force was completed in 1990 and the resulting report, with all relevant background material, was approved by the Senior Advisers to ECE Governments on Environmental and Water Problems in 1991. The present report reflects the situation, state of

Concentration levels of endocrine disrupting chemicals in environmental media of Korea

Energy Technology Data Exchange (ETDEWEB)

Yoon, Junheon; Choi, Kyunghee; Kim, Sangdon; Kim, Eunji; Kim, Eunkyoung; Jeon, Sung-Hwan; Na, Jin-Gyun [National Institute of Environmental Research, Incheon (Korea)

2004-09-15

Introduction As the public is more concerned about endocrine disrupting chemicals (EDCs), the Ministry of Environment in Korea has designed and established a mid- and long-term research plan on EDCs. Since 1999, the National Institute of Environmental Research has investigated the impact of EDCs on the natural ecosystem and carried out the field test for environmental monitoring. The goal of this study was to measure the contamination level of EDCs in a variety of environmental media, such as water, sediment, soil and air and to provide a basis for the sound management of EDCs and policy-making for the control of EDCs in Korea. Environmental monitoring sites were selected at representative sites through the nation. In 2002, 310 samples were collected from 122 sites of water, sediment, soil and air. The target EDCs examined were 93 chemicals in 45 chemical groups including Dioxin, coplanar PCBs, PCBs. Results show that 46 chemicals (31 chemical groups) including dioxins were detected in at least one environmental medium, while 47 chemicals including aldrin were not detected in any environmental media. In this study, the results of the fourth year of environmental monitoring are reported.

Environmental chemicals and thyroid function

DEFF Research Database (Denmark)

Boas, Malene; Main, Katharina M; Feldt-Rasmussen, Ulla

2009-01-01

PURPOSE OF REVIEW: To overview the effects of endocrine disrupters on thyroid function. RECENT FINDINGS: Studies in recent years have revealed thyroid-disrupting properties of many environmentally abundant chemicals. Of special concern is the exposure of pregnant women and infants, as thyroid...

Environmental chemicals and thyroid function

DEFF Research Database (Denmark)

Boas, Malene; Feldt-Rasmussen, Ulla; Skakkebaek, Niels E

2006-01-01

. There is substantial evidence that polychlorinated biphenyls, dioxins and furans cause hypothyroidism in exposed animals and that environmentally occurring doses affect human thyroid homeostasis. Similarly, flame retardants reduce peripheral thyroid hormone (TH) levels in rodents, but human studies are scarce. Studies...... also indicate thyroid-disruptive properties of phthalates, but the effect of certain phthalates seems to be stimulative on TH production, contrary to most other groups of chemicals. Thyroid disruption may be caused by a variety of mechanisms, as different chemicals interfere with the hypothalamic...

OPERA models for predicting physicochemical properties and environmental fate endpoints.

Science.gov (United States)

Mansouri, Kamel; Grulke, Chris M; Judson, Richard S; Williams, Antony J

2018-03-08

-source, command-line application called OPEn structure-activity/property Relationship App (OPERA). OPERA models were applied to more than 750,000 chemicals to produce freely available predicted data on the U.S. Environmental Protection Agency's CompTox Chemistry Dashboard.

Environmental chemical mutagens and genetic risks: Lessons from radiation genetics

International Nuclear Information System (INIS)

Sankaranarayanan, K.

1996-01-01

The last three decades have witnessed substantial progress in the development and use of a variety of in vitro and in vivo assay systems for the testing of environmental chemicals which may pose a mutagenic hazard to humans. This is also true of basic studies in chemical mutagenesis on mechanisms, DNA repair, molecular dosimetry, structure-activity relationships, etc. However, the field of quantitative evaluation of genetic risks of environmental chemicals to humans is still in it infancy. This commentary addresses the question of how our experience in estimating genetic risks of exposure to ionizing radiation can be helpful in similar endeavors with environmental chemical mutagens. 24 refs., 3 tabs

In silico prediction of toxicity of non-congeneric industrial chemicals using ensemble learning based modeling approaches

Energy Technology Data Exchange (ETDEWEB)

Singh, Kunwar P., E-mail: kpsingh_52@yahoo.com; Gupta, Shikha

2014-03-15

Ensemble learning approach based decision treeboost (DTB) and decision tree forest (DTF) models are introduced in order to establish quantitative structure–toxicity relationship (QSTR) for the prediction of toxicity of 1450 diverse chemicals. Eight non-quantum mechanical molecular descriptors were derived. Structural diversity of the chemicals was evaluated using Tanimoto similarity index. Stochastic gradient boosting and bagging algorithms supplemented DTB and DTF models were constructed for classification and function optimization problems using the toxicity end-point in T. pyriformis. Special attention was drawn to prediction ability and robustness of the models, investigated both in external and 10-fold cross validation processes. In complete data, optimal DTB and DTF models rendered accuracies of 98.90%, 98.83% in two-category and 98.14%, 98.14% in four-category toxicity classifications. Both the models further yielded classification accuracies of 100% in external toxicity data of T. pyriformis. The constructed regression models (DTB and DTF) using five descriptors yielded correlation coefficients (R{sup 2}) of 0.945, 0.944 between the measured and predicted toxicities with mean squared errors (MSEs) of 0.059, and 0.064 in complete T. pyriformis data. The T. pyriformis regression models (DTB and DTF) applied to the external toxicity data sets yielded R{sup 2} and MSE values of 0.637, 0.655; 0.534, 0.507 (marine bacteria) and 0.741, 0.691; 0.155, 0.173 (algae). The results suggest for wide applicability of the inter-species models in predicting toxicity of new chemicals for regulatory purposes. These approaches provide useful strategy and robust tools in the screening of ecotoxicological risk or environmental hazard potential of chemicals. - Graphical abstract: Importance of input variables in DTB and DTF classification models for (a) two-category, and (b) four-category toxicity intervals in T. pyriformis data. Generalization and predictive abilities of the

In silico prediction of toxicity of non-congeneric industrial chemicals using ensemble learning based modeling approaches

International Nuclear Information System (INIS)

Singh, Kunwar P.; Gupta, Shikha

2014-01-01

Ensemble learning approach based decision treeboost (DTB) and decision tree forest (DTF) models are introduced in order to establish quantitative structure–toxicity relationship (QSTR) for the prediction of toxicity of 1450 diverse chemicals. Eight non-quantum mechanical molecular descriptors were derived. Structural diversity of the chemicals was evaluated using Tanimoto similarity index. Stochastic gradient boosting and bagging algorithms supplemented DTB and DTF models were constructed for classification and function optimization problems using the toxicity end-point in T. pyriformis. Special attention was drawn to prediction ability and robustness of the models, investigated both in external and 10-fold cross validation processes. In complete data, optimal DTB and DTF models rendered accuracies of 98.90%, 98.83% in two-category and 98.14%, 98.14% in four-category toxicity classifications. Both the models further yielded classification accuracies of 100% in external toxicity data of T. pyriformis. The constructed regression models (DTB and DTF) using five descriptors yielded correlation coefficients (R 2 ) of 0.945, 0.944 between the measured and predicted toxicities with mean squared errors (MSEs) of 0.059, and 0.064 in complete T. pyriformis data. The T. pyriformis regression models (DTB and DTF) applied to the external toxicity data sets yielded R 2 and MSE values of 0.637, 0.655; 0.534, 0.507 (marine bacteria) and 0.741, 0.691; 0.155, 0.173 (algae). The results suggest for wide applicability of the inter-species models in predicting toxicity of new chemicals for regulatory purposes. These approaches provide useful strategy and robust tools in the screening of ecotoxicological risk or environmental hazard potential of chemicals. - Graphical abstract: Importance of input variables in DTB and DTF classification models for (a) two-category, and (b) four-category toxicity intervals in T. pyriformis data. Generalization and predictive abilities of the

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

Physical and chemical trigger factors in environmental intolerance.

Science.gov (United States)

Claeson, Anna-Sara; Palmquist, Eva; Nordin, Steven

2018-04-01

Individuals with environmental intolerance (EI) react to exposure from different environmental sources at levels tolerated by most people and that are below established toxicological and hazardous thresholds. The main aim of this study was to determine the prevalence of attributing symptoms to chemical and physical sources in the environment among individuals with different forms of self-reported EI and in referents. Cross-sectional data from a population-based study, the Västerbotten Environmental Health Study (n = 3406), were used and individuals with self-reported EI to chemicals, buildings, electromagnetic fields and sounds as well as a group with multiple EIs were identified. The Environmental-Symptom Attribution Scale was used to quantify degree to which health symptoms are attributed to 40 specific environmental exposures and sources, with subscales referring to the four types of EI. All EI groups, except the group with building related intolerance (BRI), reported more symptoms from the expected sources compared to the referents. In addition, individuals with chemical and sound intolerance reported symptoms from building related trigger factors, and individuals with electromagnetic hypersensitivity reported symptoms from chemical trigger factors. The study suggests that individuals with BRI react to fewer and more specific trigger factors than do individuals with other EIs, and that it is important to ask about different sources since three of the EI groups attribute their symptoms to a wide variety of sources in addition to the sources to which their EI implicates. Copyright © 2018 Elsevier GmbH. All rights reserved.

The effects of environmental chemicals on renal function.

Science.gov (United States)

Kataria, Anglina; Trasande, Leonardo; Trachtman, Howard

2015-10-01

The global incidence of chronic kidney disease (CKD) is increasing among individuals of all ages. Despite advances in proteomics, genomics and metabolomics, there remains a lack of safe and effective drugs to reverse or stabilize renal function in patients with glomerular or tubulointerstitial causes of CKD. Consequently, modifiable risk factors that are associated with a progressive decline in kidney function need to be identified. Numerous reports have documented the adverse effects that occur in response to graded exposure to a wide range of environmental chemicals. This Review summarizes the effects of such chemicals on four aspects of cardiorenal function: albuminuria, glomerular filtration rate, blood pressure and serum uric acid concentration. We focus on compounds that individuals are likely to be exposed to as a consequence of normal consumer activities or medical treatment, namely phthalates, bisphenol A, polyfluorinated alkyl acids, dioxins and furans, polycyclic aromatic hydrocarbons and polychlorinated biphenyls. Environmental exposure to these chemicals during everyday life could have adverse consequences on renal function and might contribute to progressive cumulative renal injury over a lifetime. Regulatory efforts should be made to limit individual exposure to environmental chemicals in an attempt to reduce the incidence of cardiorenal disease.

Methodology for predictive modeling of environmental transport and health effects for waste sites at the Savannah River Plant: Environmental information document

International Nuclear Information System (INIS)

Stephensen, D.E.; King, C.M.; Looney, B.B.; Grant, M.W.

1987-03-01

This document provides information on the methods used to predict chemical transport and the associated health risk for various postulated closure activities at waste sites. The document was prepared as background documentation for the Department of Energy's proposed Environmental Impact Statement (EIS) on waste management activities for groundwater protection at the Savannah River Plant (SRP). The various mathematical formulations used in the environmental transport analysis, the exposure assessment, and the health risk assessment used in the analysis of all foreseeable scenarios as defined by the National Environmental Policy Act (CFR, 1986) are presented in this document. The scenarios do not necessarily represent actual environmental conditions for every SRP waste site. This document was prepared in support of the National Environmental Policy Act process, but does not by itself satisfy federal or state regulatory requirements. 29 refs., 11 figs

Predicting skin permeability from complex chemical mixtures

International Nuclear Information System (INIS)

Riviere, Jim E.; Brooks, James D.

2005-01-01

Occupational and environmental exposure to topical chemicals is usually in the form of complex chemical mixtures, yet risk assessment is based on experimentally derived data from individual chemical exposures from a single, usually aqueous vehicle, or from computed physiochemical properties. We present an approach using hybrid quantitative structure permeation relationships (QSPeR) models where absorption through porcine skin flow-through diffusion cells is well predicted using a QSPeR model describing the individual penetrants, coupled with a mixture factor (MF) that accounts for physicochemical properties of the vehicle/mixture components. The baseline equation is log k p = c + mMF + aΣα 2 H + bΣβ 2 H + sπ 2 H + rR 2 + vV x where Σα 2 H is the hydrogen-bond donor acidity, Σβ 2 H is the hydrogen-bond acceptor basicity, π 2 H is the dipolarity/polarizability, R 2 represents the excess molar refractivity, and V x is the McGowan volume of the penetrants of interest; c, m, a, b, s, r, and v are strength coefficients coupling these descriptors to skin permeability (k p ) of 12 penetrants (atrazine, chlorpyrifos, ethylparathion, fenthion, methylparathion, nonylphenol, ρ-nitrophenol, pentachlorophenol, phenol, propazine, simazine, and triazine) in 24 mixtures. Mixtures consisted of full factorial combinations of vehicles (water, ethanol, propylene glycol) and additives (sodium lauryl sulfate, methyl nicotinate). An additional set of 4 penetrants (DEET, SDS, permethrin, ricinoleic acid) in different mixtures were included to assess applicability of this approach. This resulted in a dataset of 16 compounds administered in 344 treatment combinations. Across all exposures with no MF, R 2 for absorption was 0.62. With the MF, correlations increased up to 0.78. Parameters correlated to the MF include refractive index, polarizability and log (1/Henry's Law Constant) of the mixture components. These factors should not be considered final as the focus of these studies

Environmental fate and exposure models: advances and challenges in 21st century chemical risk assessment.

Science.gov (United States)

Di Guardo, Antonio; Gouin, Todd; MacLeod, Matthew; Scheringer, Martin

2018-01-24

Environmental fate and exposure models are a powerful means to integrate information on chemicals, their partitioning and degradation behaviour, the environmental scenario and the emissions in order to compile a picture of chemical distribution and fluxes in the multimedia environment. A 1995 pioneering book, resulting from a series of workshops among model developers and users, reported the main advantages and identified needs for research in the field of multimedia fate models. Considerable efforts were devoted to their improvement in the past 25 years and many aspects were refined; notably the inclusion of nanomaterials among the modelled substances, the development of models at different spatial and temporal scales, the estimation of chemical properties and emission data, the incorporation of additional environmental media and processes, the integration of sensitivity and uncertainty analysis in the simulations. However, some challenging issues remain and require research efforts and attention: the need of methods to estimate partition coefficients for polar and ionizable chemical in the environment, a better description of bioavailability in different environments as well as the requirement of injecting more ecological realism in exposure predictions to account for the diversity of ecosystem structures and functions in risk assessment. Finally, to transfer new scientific developments into the realm of regulatory risk assessment, we propose the formation of expert groups that compare, discuss and recommend model modifications and updates and help develop practical tools for risk assessment.

Informing the Human Plasma Protein Binding of Environmental Chemicals by Machine Learning in the Pharmaceutical Space: Applicability Domain and Limits of Predictability

Science.gov (United States)

The free fraction of a xenobiotic in plasma (Fub) is an important determinant of chemical adsorption, distribution, metabolism, elimination, and toxicity, yet experimental plasma protein binding data is scarce for environmentally relevant chemicals. The presented work explores th...

Progress of environmental management and risk assessment of industrial chemicals in China.

Science.gov (United States)

Wang, Hong; Yan, Zhen-Guang; Li, Hong; Yang, Ni-Yun; Leung, Kenneth M Y; Wang, Yi-Zhe; Yu, Ruo-Zhen; Zhang, Lai; Wang, Wan-Hua; Jiao, Cong-Ying; Liu, Zheng-Tao

2012-06-01

With China's rapid economic growth, chemical-related environmental issues have become increasingly prominent, and the environmental management of chemicals has garnered increased attention from the government. This review focuses on the current situation and the application of risk assessment in China's environmental management of industrial chemicals. The related challenges and research needs of the country are also discussed. The Chinese government promulgated regulations for the import and export of toxic chemicals in 1994. Regulations for new chemical substances came into force in 2003, and were revised in 2010 based on the concept of risk management. In order to support the implementation of new regulations, Guidance for Risk Assessment of Chemicals is under development in an attempt to provide the concepts and techniques of risk assessment. With increasing concern and financial support from Chinese government, China is embarking on the fast track of research and development in environmental management of industrial chemicals. Copyright © 2011 Elsevier Ltd. All rights reserved.

Progress of environmental management and risk assessment of industrial chemicals in China

International Nuclear Information System (INIS)

Wang Hong; Yan Zhenguang; Li Hong; Yang Niyun; Leung, Kenneth M.Y.; Wang Yizhe; Yu Ruozhen; Zhang Lai; Wang Wanhua; Jiao Congying

2012-01-01

With China’s rapid economic growth, chemical-related environmental issues have become increasingly prominent, and the environmental management of chemicals has garnered increased attention from the government. This review focuses on the current situation and the application of risk assessment in China’s environmental management of industrial chemicals. The related challenges and research needs of the country are also discussed. The Chinese government promulgated regulations for the import and export of toxic chemicals in 1994. Regulations for new chemical substances came into force in 2003, and were revised in 2010 based on the concept of risk management. In order to support the implementation of new regulations, Guidance for Risk Assessment of Chemicals is under development in an attempt to provide the concepts and techniques of risk assessment. With increasing concern and financial support from Chinese government, China is embarking on the fast track of research and development in environmental management of industrial chemicals. - This paper reviews the current situation of industrial chemical management in China, and discusses the application of risk assessment and further research needs in this field.

Chemical Transformation Simulator

Science.gov (United States)

The Chemical Transformation Simulator (CTS) is a web-based, high-throughput screening tool that automates the calculation and collection of physicochemical properties for an organic chemical of interest and its predicted products resulting from transformations in environmental sy...

Cumulative Risk and Impact Modeling on Environmental Chemical and Social Stressors.

Science.gov (United States)

Huang, Hongtai; Wang, Aolin; Morello-Frosch, Rachel; Lam, Juleen; Sirota, Marina; Padula, Amy; Woodruff, Tracey J

2018-03-01

The goal of this review is to identify cumulative modeling methods used to evaluate combined effects of exposures to environmental chemicals and social stressors. The specific review question is: What are the existing quantitative methods used to examine the cumulative impacts of exposures to environmental chemical and social stressors on health? There has been an increase in literature that evaluates combined effects of exposures to environmental chemicals and social stressors on health using regression models; very few studies applied other data mining and machine learning techniques to this problem. The majority of studies we identified used regression models to evaluate combined effects of multiple environmental and social stressors. With proper study design and appropriate modeling assumptions, additional data mining methods may be useful to examine combined effects of environmental and social stressors.

Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins

Energy Technology Data Exchange (ETDEWEB)

Karp, Jerome M.; Erylimaz, Ertan; Cowburn, David, E-mail: cowburn@cowburnlab.org, E-mail: David.cowburn@einstein.yu.edu [Albert Einstein College of Medicine of Yeshiva University, Department of Biochemistry (United States)

2015-01-15

There has been a longstanding interest in being able to accurately predict NMR chemical shifts from structural data. Recent studies have focused on using molecular dynamics (MD) simulation data as input for improved prediction. Here we examine the accuracy of chemical shift prediction for intein systems, which have regions of intrinsic disorder. We find that using MD simulation data as input for chemical shift prediction does not consistently improve prediction accuracy over use of a static X-ray crystal structure. This appears to result from the complex conformational ensemble of the disordered protein segments. We show that using accelerated molecular dynamics (aMD) simulations improves chemical shift prediction, suggesting that methods which better sample the conformational ensemble like aMD are more appropriate tools for use in chemical shift prediction for proteins with disordered regions. Moreover, our study suggests that data accurately reflecting protein dynamics must be used as input for chemical shift prediction in order to correctly predict chemical shifts in systems with disorder.

Validated predictive modelling of the environmental resistome.

Science.gov (United States)

Amos, Gregory C A; Gozzard, Emma; Carter, Charlotte E; Mead, Andrew; Bowes, Mike J; Hawkey, Peter M; Zhang, Lihong; Singer, Andrew C; Gaze, William H; Wellington, Elizabeth M H

2015-06-01

Multi-drug-resistant bacteria pose a significant threat to public health. The role of the environment in the overall rise in antibiotic-resistant infections and risk to humans is largely unknown. This study aimed to evaluate drivers of antibiotic-resistance levels across the River Thames catchment, model key biotic, spatial and chemical variables and produce predictive models for future risk assessment. Sediment samples from 13 sites across the River Thames basin were taken at four time points across 2011 and 2012. Samples were analysed for class 1 integron prevalence and enumeration of third-generation cephalosporin-resistant bacteria. Class 1 integron prevalence was validated as a molecular marker of antibiotic resistance; levels of resistance showed significant geospatial and temporal variation. The main explanatory variables of resistance levels at each sample site were the number, proximity, size and type of surrounding wastewater-treatment plants. Model 1 revealed treatment plants accounted for 49.5% of the variance in resistance levels. Other contributing factors were extent of different surrounding land cover types (for example, Neutral Grassland), temporal patterns and prior rainfall; when modelling all variables the resulting model (Model 2) could explain 82.9% of variations in resistance levels in the whole catchment. Chemical analyses correlated with key indicators of treatment plant effluent and a model (Model 3) was generated based on water quality parameters (contaminant and macro- and micro-nutrient levels). Model 2 was beta tested on independent sites and explained over 78% of the variation in integron prevalence showing a significant predictive ability. We believe all models in this study are highly useful tools for informing and prioritising mitigation strategies to reduce the environmental resistome.

Priority Environmental Chemical Contaminants in Meat

Science.gov (United States)

Brambilla, Gianfranco; Iamiceli, Annalaura; di Domenico, Alessandro

Generally, foods of animal origin play an important role in determining the exposure of human beings to contaminants of both biological and chemical origins (Ropkins & Beck, 2002; Lievaart et al., 2005). A potentially large number of chemicals could be considered, several of them deserving a particular attention due to their occurrence (contaminations levels and frequencies) and intake scenarios reflecting the differences existing in the economical, environmental, social and ecological contexts in which the “from-farm-to-fork” activities related to meat production are carried out (FAO - Food and Agriculture Organization, 2008).

Predicting carcinogenicity of diverse chemicals using probabilistic neural network modeling approaches

Energy Technology Data Exchange (ETDEWEB)

Singh, Kunwar P., E-mail: kpsingh_52@yahoo.com [Academy of Scientific and Innovative Research, Council of Scientific and Industrial Research, New Delhi (India); Environmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Post Box 80, Mahatma Gandhi Marg, Lucknow 226 001 (India); Gupta, Shikha; Rai, Premanjali [Academy of Scientific and Innovative Research, Council of Scientific and Industrial Research, New Delhi (India); Environmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Post Box 80, Mahatma Gandhi Marg, Lucknow 226 001 (India)

2013-10-15

Robust global models capable of discriminating positive and non-positive carcinogens; and predicting carcinogenic potency of chemicals in rodents were developed. The dataset of 834 structurally diverse chemicals extracted from Carcinogenic Potency Database (CPDB) was used which contained 466 positive and 368 non-positive carcinogens. Twelve non-quantum mechanical molecular descriptors were derived. Structural diversity of the chemicals and nonlinearity in the data were evaluated using Tanimoto similarity index and Brock–Dechert–Scheinkman statistics. Probabilistic neural network (PNN) and generalized regression neural network (GRNN) models were constructed for classification and function optimization problems using the carcinogenicity end point in rat. Validation of the models was performed using the internal and external procedures employing a wide series of statistical checks. PNN constructed using five descriptors rendered classification accuracy of 92.09% in complete rat data. The PNN model rendered classification accuracies of 91.77%, 80.70% and 92.08% in mouse, hamster and pesticide data, respectively. The GRNN constructed with nine descriptors yielded correlation coefficient of 0.896 between the measured and predicted carcinogenic potency with mean squared error (MSE) of 0.44 in complete rat data. The rat carcinogenicity model (GRNN) applied to the mouse and hamster data yielded correlation coefficient and MSE of 0.758, 0.71 and 0.760, 0.46, respectively. The results suggest for wide applicability of the inter-species models in predicting carcinogenic potency of chemicals. Both the PNN and GRNN (inter-species) models constructed here can be useful tools in predicting the carcinogenicity of new chemicals for regulatory purposes. - Graphical abstract: Figure (a) shows classification accuracies (positive and non-positive carcinogens) in rat, mouse, hamster, and pesticide data yielded by optimal PNN model. Figure (b) shows generalization and predictive

Environmental laws regulating chemicals: Uses of information in decision making under environmental statutes

Energy Technology Data Exchange (ETDEWEB)

Gaba, J.M. [Southern Methodist Univ., Dallas, TX (United States)

1990-12-31

Three areas are addressed in this paper: generic issues that arise simply in the process of decision-making under environmental statutes; different decision-making standards under various environmental statutes; and efforts to legislate a {open_quotes}safe{close_quotes} or {open_quotes}acceptable{close_quotes} risk from exposure to carcinogenic chemicals.

Use of questionnaires and an expert panel to judge the environmental consequences of chemical spills for the development of an environment-accident index.

Science.gov (United States)

Andersson, Asa Scott; Stjernström, Olof; Fängmark, Ingrid

2005-05-01

Assessing the environmental consequences of a chemical accident is a complex task. To date, the methods used to evaluate the environmental effects of an acute release of a chemical have often been based on measurements of chemical and physical variables deemed to be important, such as the concentration of the chemical. However, a broader strategy is needed to predict the environmental consequences of potential accidents during the planning process. An Environment-Accident Index (EAI), a simple tool based on such a strategy, has been developed to facilitate the consideration of a multitude of influential variables. The objectives of this study were to evaluate whether questionnaire-based expert panel's judgements could provide useful data on the environmental consequences of chemical spills, and an effective basis for further development of the EAI. As expected, the judgements did not agree perfectly, but they do give rough indications of the environmental effects, and highlight consistent trends that should be useful inputs for planning, prevention and decontamination processes. The different accidents were also judged to have caused everything from minor to very major effects in the environment, implying that a wide range of accident scenarios were represented in the material and covered by the EAI. Therefore, questionnaires and expert panel judgements can be used to collect useful data for estimating the likely environmental consequences of chemical accidents and for further development of the EAI.

Predicting environmental restoration activities through static simulation

International Nuclear Information System (INIS)

Ross, T.L.; King, D.A.; Wilkins, M.L.; Forward, M.F.

1994-12-01

This paper discusses a static simulation model that predicts several performance measures of environmental restoration activities over different remedial strategies. Basic model operation consists of manipulating and processing waste streams via selecting and applying remedial technologies according to the strategy. Performance measure prediction is possible for contaminated soil, solid waste, surface water, groundwater, storage tank, and facility sites. Simulations are performed for the U.S. Department of Energy in support of its Programmatic Environmental Impact Statement

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

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.

An integrated multi-label classifier with chemical-chemical interactions for prediction of chemical toxicity effects.

Science.gov (United States)

Liu, Tao; Chen, Lei; Pan, Xiaoyong

2018-05-31

Chemical toxicity effect is one of the major reasons for declining candidate drugs. Detecting the toxicity effects of all chemicals can accelerate the procedures of drug discovery. However, it is time-consuming and expensive to identify the toxicity effects of a given chemical through traditional experiments. Designing quick, reliable and non-animal-involved computational methods is an alternative way. In this study, a novel integrated multi-label classifier was proposed. First, based on five types of chemical-chemical interactions retrieved from STITCH, each of which is derived from one aspect of chemicals, five individual classifiers were built. Then, several integrated classifiers were built by integrating some or all individual classifiers. By testing the integrated classifiers on a dataset with chemicals and their toxicity effects in Accelrys Toxicity database and non-toxic chemicals with their performance evaluated by jackknife test, an optimal integrated classifier was selected as the proposed classifier, which provided quite high prediction accuracies and wide applications. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Computational prediction of chemical reactions: current status and outlook.

Science.gov (United States)

Engkvist, Ola; Norrby, Per-Ola; Selmi, Nidhal; Lam, Yu-Hong; Peng, Zhengwei; Sherer, Edward C; Amberg, Willi; Erhard, Thomas; Smyth, Lynette A

2018-06-01

Over the past few decades, various computational methods have become increasingly important for discovering and developing novel drugs. Computational prediction of chemical reactions is a key part of an efficient drug discovery process. In this review, we discuss important parts of this field, with a focus on utilizing reaction data to build predictive models, the existing programs for synthesis prediction, and usage of quantum mechanics and molecular mechanics (QM/MM) to explore chemical reactions. We also outline potential future developments with an emphasis on pre-competitive collaboration opportunities. Copyright © 2018 Elsevier Ltd. All rights reserved.

A multi-scale, multi-disciplinary approach for assessing the technological, economic and environmental performance of bio-based chemicals.

Science.gov (United States)

Herrgård, Markus; Sukumara, Sumesh; Campodonico, Miguel; Zhuang, Kai

2015-12-01

In recent years, bio-based chemicals have gained interest as a renewable alternative to petrochemicals. However, there is a significant need to assess the technological, biological, economic and environmental feasibility of bio-based chemicals, particularly during the early research phase. Recently, the Multi-scale framework for Sustainable Industrial Chemicals (MuSIC) was introduced to address this issue by integrating modelling approaches at different scales ranging from cellular to ecological scales. This framework can be further extended by incorporating modelling of the petrochemical value chain and the de novo prediction of metabolic pathways connecting existing host metabolism to desirable chemical products. This multi-scale, multi-disciplinary framework for quantitative assessment of bio-based chemicals will play a vital role in supporting engineering, strategy and policy decisions as we progress towards a sustainable chemical industry. © 2015 Authors; published by Portland Press Limited.

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

Validation of predicted exponential concentration profiles of chemicals in soils

International Nuclear Information System (INIS)

Hollander, Anne; Baijens, Iris; Ragas, Ad; Huijbregts, Mark; Meent, Dik van de

2007-01-01

Multimedia mass balance models assume well-mixed homogeneous compartments. Particularly for soils, this does not correspond to reality, which results in potentially large uncertainties in estimates of transport fluxes from soils. A theoretically expected exponential decrease model of chemical concentrations with depth has been proposed, but hardly tested against empirical data. In this paper, we explored the correspondence between theoretically predicted soil concentration profiles and 84 field measured profiles. In most cases, chemical concentrations in soils appear to decline exponentially with depth, and values for the chemical specific soil penetration depth (d p ) are predicted within one order of magnitude. Over all, the reliability of multimedia models will improve when they account for depth-dependent soil concentrations, so we recommend to take into account the described theoretical exponential decrease model of chemical concentrations with depth in chemical fate studies. In this model the d p -values should estimated be either based on local conditions or on a fixed d p -value, which we recommend to be 10 cm for chemicals with a log K ow > 3. - Multimedia mass model predictions will improve when taking into account depth dependent soil concentrations

Application of a predictive Bayesian model to environmental accounting.

Science.gov (United States)

Anex, R P; Englehardt, J D

2001-03-30

Environmental accounting techniques are intended to capture important environmental costs and benefits that are often overlooked in standard accounting practices. Environmental accounting methods themselves often ignore or inadequately represent large but highly uncertain environmental costs and costs conditioned by specific prior events. Use of a predictive Bayesian model is demonstrated for the assessment of such highly uncertain environmental and contingent costs. The predictive Bayesian approach presented generates probability distributions for the quantity of interest (rather than parameters thereof). A spreadsheet implementation of a previously proposed predictive Bayesian model, extended to represent contingent costs, is described and used to evaluate whether a firm should undertake an accelerated phase-out of its PCB containing transformers. Variability and uncertainty (due to lack of information) in transformer accident frequency and severity are assessed simultaneously using a combination of historical accident data, engineering model-based cost estimates, and subjective judgement. Model results are compared using several different risk measures. Use of the model for incorporation of environmental risk management into a company's overall risk management strategy is discussed.

Characterization and Prediction of Chemical Functions and ...

Science.gov (United States)

Assessing exposures from the thousands of chemicals in commerce requires quantitative information on the chemical constituents of consumer products. Unfortunately, gaps in available composition data prevent assessment of exposure to chemicals in many products. Here we propose filling these gaps via consideration of chemical functional role. We obtained function information for thousands of chemicals from public sources and used a clustering algorithm to assign chemicals into 35 harmonized function categories (e.g., plasticizers, antimicrobials, solvents). We combined these functions with weight fraction data for 4115 personal care products (PCPs) to characterize the composition of 66 different product categories (e.g., shampoos). We analyzed the combined weight fraction/function dataset using machine learning techniques to develop quantitative structure property relationship (QSPR) classifier models for 22 functions and for weight fraction, based on chemical-specific descriptors (including chemical properties). We applied these classifier models to a library of 10196 data-poor chemicals. Our predictions of chemical function and composition will inform exposure-based screening of chemicals in PCPs for combination with hazard data in risk-based evaluation frameworks. As new information becomes available, this approach can be applied to other classes of products and the chemicals they contain in order to provide essential consumer product data for use in exposure-b

Environmental Product Development Combining the Life Cycle Perspective with Chemical Hazard Information

DEFF Research Database (Denmark)

Askham, Cecilia

in the design or redesign process. This thesis concerns marrying the life cycle perspective with chemical hazard information, in order to advance the practice of environmental product development, and hence takes further steps towards sustainable development. The need to consider the full value chain...... for the life cycle of products meant that systems theory and systems engineering principles were important in this work. Life cycle assessment methodology was important for assessing environmental impacts for case products. The new European regulation for chemicals (REACH) provided the main driver......Concerns regarding the short- and long-term detrimental effects of chemicals on human health and ecosystems have made the minimisation of chemical hazards a vitally important issue. If sustainable development is to be achieved, environmental efficient products (and product life cycles...

The dilemma in prioritizing chemicals for environmental analysis: known versus unknown hazards.

Science.gov (United States)

Anna, Sobek; Sofia, Bejgarn; Christina, Rudén; Magnus, Breitholtz

2016-08-10

A major challenge for society is to manage the risks posed by the many chemicals continuously emitted to the environment. All chemicals in production and use cannot be monitored and science-based strategies for prioritization are essential. In this study we review available data to investigate which substances are included in environmental monitoring programs and published research studies reporting analyses of chemicals in Baltic Sea fish between 2000 and 2012. Our aim is to contribute to the discussion of priority settings in environmental chemical monitoring and research, which is closely linked to chemical management. In total, 105 different substances or substance groups were analyzed in Baltic Sea fish. Polychlorinated dibenzo-p-dioxins, polychlorinated dibenzofurans (PCDD/Fs) and polychlorinated biphenyls (PCBs) were the most studied substances or substance groups. The majority, 87%, of all analyses comprised 20% of the substances or substance groups, whereas 46 substance groups (44%) were analyzed only once. Almost three quarters of all analyses regarded a POP-substance (persistent organic pollutant). These results demonstrate that the majority of analyses on environmental contaminants in Baltic Sea fish concern a small number of already regulated chemicals. Legacy pollutants such as POPs pose a high risk to the Baltic Sea due to their hazardous properties. Yet, there may be a risk that prioritizations for chemical analyses are biased based on the knowns of the past. Such biases may lead to society failing in identifying risks posed by yet unknown hazardous chemicals. Alternative and complementary ways to identify priority chemicals are needed. More transparent communication between risk assessments performed as part of the risk assessment process within REACH and monitoring programs, and information on chemicals contained in consumer articles, would offer ways to identify chemicals for environmental analysis.

Predicting genotypes environmental range from genome-environment associations.

Science.gov (United States)

Manel, Stéphanie; Andrello, Marco; Henry, Karine; Verdelet, Daphné; Darracq, Aude; Guerin, Pierre-Edouard; Desprez, Bruno; Devaux, Pierre

2018-05-17

Genome-environment association methods aim to detect genetic markers associated with environmental variables. The detected associations are usually analysed separately to identify the genomic regions involved in local adaptation. However, a recent study suggests that single-locus associations can be combined and used in a predictive way to estimate environmental variables for new individuals on the basis of their genotypes. Here, we introduce an original approach to predict the environmental range (values and upper and lower limits) of species genotypes from the genetic markers significantly associated with those environmental variables in an independent set of individuals. We illustrate this approach to predict aridity in a database constituted of 950 individuals of wild beets and 299 individuals of cultivated beets genotyped at 14,409 random Single Nucleotide Polymorphisms (SNPs). We detected 66 alleles associated with aridity and used them to calculate the fraction (I) of aridity-associated alleles in each individual. The fraction I correctly predicted the values of aridity in an independent validation set of wild individuals and was then used to predict aridity in the 299 cultivated individuals. Wild individuals had higher median values and a wider range of values of aridity than the cultivated individuals, suggesting that wild individuals have higher ability to resist to stress-aridity conditions and could be used to improve the resistance of cultivated varieties to aridity. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Human Stem Cell-Derived Cardiomyocytes: An Alternative Model to Evaluate Environmental Chemical Cardiac Safety and Development of Predictive Adverse Outcome Pathways

Science.gov (United States)

Biomonitoring over the last 14 years has shown human exposure to environmental chemicals has increased ~10-fold (1). In addition, mortality and morbidity related cardiovascular disease continues to be the leading national and global public health issue (2, 3). The association bet...

Chemical Risk Assessment: Traditional vs Public Health ...

Science.gov (United States)

Preventing adverse health impacts from exposures to environmental chemicals is fundamental to protecting individual and public health. When done efficiently and properly, chemical risk assessment enables risk management actions that minimize the incidence and impacts of environmentally-induced diseases related to chemical exposure. However, traditional chemical risk assessment is faced with multiple challenges with respect to predicting and preventing disease in human populations, and epidemiological studies increasingly report observations of adverse health effects at exposure levels predicted from animal studies to be safe for humans. This discordance reinforces concerns about the adequacy of contemporary risk assessment practices (Birnbaum, Burke, & Jones, 2016) for protecting public health. It is becoming clear that to protect public health more effectively, future risk assessments will need to use the full range of available data, draw on innovative methods to integrate diverse data streams, and consider health endpoints that also reflect the range of subtle effects and morbidities observed in human populations. Given these factors, there is a need to reframe chemical risk assessment to be more clearly aligned with the public health goal of minimizing environmental exposures associated with disease. Preventing adverse health impacts from exposures to environmental chemicals is fundamental to protecting individual and public health. Chemical risk assessments

Chemical structure-based predictive model for methanogenic anaerobic biodegradation potential.

Science.gov (United States)

Meylan, William; Boethling, Robert; Aronson, Dallas; Howard, Philip; Tunkel, Jay

2007-09-01

Many screening-level models exist for predicting aerobic biodegradation potential from chemical structure, but anaerobic biodegradation generally has been ignored by modelers. We used a fragment contribution approach to develop a model for predicting biodegradation potential under methanogenic anaerobic conditions. The new model has 37 fragments (substructures) and classifies a substance as either fast or slow, relative to the potential to be biodegraded in the "serum bottle" anaerobic biodegradation screening test (Organization for Economic Cooperation and Development Guideline 311). The model correctly classified 90, 77, and 91% of the chemicals in the training set (n = 169) and two independent validation sets (n = 35 and 23), respectively. Accuracy of predictions of fast and slow degradation was equal for training-set chemicals, but fast-degradation predictions were less accurate than slow-degradation predictions for the validation sets. Analysis of the signs of the fragment coefficients for this and the other (aerobic) Biowin models suggests that in the context of simple group contribution models, the majority of positive and negative structural influences on ultimate degradation are the same for aerobic and methanogenic anaerobic biodegradation.

Consensus models to predict endocrine disruption for all human-exposure chemicals (AAAS Annual Meeting)

Science.gov (United States)

Humans are potentially exposed to tens of thousands of man-made chemicals in the environment. It is well known that some environmental chemicals mimic natural hormones and thus have the potential to be endocrine disruptors. Most of these environmental chemicals have never been te...

Jensen's Inequality Predicts Effects of Environmental Variation

Science.gov (United States)

Jonathan J. Ruel; Matthew P. Ayres

1999-01-01

Many biologists now recognize that environmental variance can exert important effects on patterns and processes in nature that are independent of average conditions. Jenson's inequality is a mathematical proof that is seldom mentioned in the ecological literature but which provides a powerful tool for predicting some direct effects of environmental variance in...

Biodiversity in environmental assessment-current practice and tools for prediction

International Nuclear Information System (INIS)

Gontier, Mikael; Balfors, Berit; Moertberg, Ulla

2006-01-01

Habitat loss and fragmentation are major threats to biodiversity. Environmental impact assessment and strategic environmental assessment are essential instruments used in physical planning to address such problems. Yet there are no well-developed methods for quantifying and predicting impacts of fragmentation on biodiversity. In this study, a literature review was conducted on GIS-based ecological models that have potential as prediction tools for biodiversity assessment. Further, a review of environmental impact statements for road and railway projects from four European countries was performed, to study how impact prediction concerning biodiversity issues was addressed. The results of the study showed the existing gap between research in GIS-based ecological modelling and current practice in biodiversity assessment within environmental assessment

Can exposure to environmental chemicals increase the risk of diabetes type 1 development?

Science.gov (United States)

Bodin, Johanna; Stene, Lars Christian; Nygaard, Unni Cecilie

2015-01-01

Type 1 diabetes mellitus (T1DM) is an autoimmune disease, where destruction of beta-cells causes insulin deficiency. The incidence of T1DM has increased in the last decades and cannot entirely be explained by genetic predisposition. Several environmental factors are suggested to promote T1DM, like early childhood enteroviral infections and nutritional factors, but the evidence is inconclusive. Prenatal and early life exposure to environmental pollutants like phthalates, bisphenol A, perfluorinated compounds, PCBs, dioxins, toxicants, and air pollutants can have negative effects on the developing immune system, resulting in asthma-like symptoms and increased susceptibility to childhood infections. In this review the associations between environmental chemical exposure and T1DM development is summarized. Although information on environmental chemicals as possible triggers for T1DM is sparse, we conclude that it is plausible that environmental chemicals can contribute to T1DM development via impaired pancreatic beta-cell and immune-cell functions and immunomodulation. Several environmental factors and chemicals could act together to trigger T1DM development in genetically susceptible individuals, possibly via hormonal or epigenetic alterations. Further observational T1DM cohort studies and animal exposure experiments are encouraged.

Can Exposure to Environmental Chemicals Increase the Risk of Diabetes Type 1 Development?

Directory of Open Access Journals (Sweden)

Johanna Bodin

2015-01-01

Full Text Available Type 1 diabetes mellitus (T1DM is an autoimmune disease, where destruction of beta-cells causes insulin deficiency. The incidence of T1DM has increased in the last decades and cannot entirely be explained by genetic predisposition. Several environmental factors are suggested to promote T1DM, like early childhood enteroviral infections and nutritional factors, but the evidence is inconclusive. Prenatal and early life exposure to environmental pollutants like phthalates, bisphenol A, perfluorinated compounds, PCBs, dioxins, toxicants, and air pollutants can have negative effects on the developing immune system, resulting in asthma-like symptoms and increased susceptibility to childhood infections. In this review the associations between environmental chemical exposure and T1DM development is summarized. Although information on environmental chemicals as possible triggers for T1DM is sparse, we conclude that it is plausible that environmental chemicals can contribute to T1DM development via impaired pancreatic beta-cell and immune-cell functions and immunomodulation. Several environmental factors and chemicals could act together to trigger T1DM development in genetically susceptible individuals, possibly via hormonal or epigenetic alterations. Further observational T1DM cohort studies and animal exposure experiments are encouraged.

Road A Chemical Basin: Environmental information document

International Nuclear Information System (INIS)

Pickett, J.B.; Muska, C.F.; Bledsoe, H.W.

1987-03-01

The Road A Chemical Basin at the Savannah River Plant was closed and backfilled in 1973. It received miscellaneous radioactive and chemical aqueous waste. Four groundwater monitoring wells indicate no elevated levels of analytes in the groundwater. The closure options considered for this waste site are waste removal and closure, no waste removal and closure, and no action. Modeling calculations were made to determine the risks to human population for the three postulated closure options. An ecological assessment was conducted to predict the environmental impacts on aquatic and terrestrial biota. The relative costs for each of the closure options were estimated. Maximum health risk due to radioactive materials ( 238 U) is about 8.0E-06 excess health effects per year, for the no action option. The no waste removal and closure and waste removal and closure options reduce the calculated risk to about 1.2E-06 and 1.2E-08 HE/yr, respectively. The maximum calculated impact due to noncarcinogenic materials (lead) is 0.54 ADI fraction. The maximum calculated ADI fraction for lead after the period of institutional control is 4.1 E-04 for the reclaimed-farmland pathway for the no action option. Public risk attributable to atmospheric releases of chemical and radioactive constituents is minimal. For all years and options modeled, the noncarcinogenic risks calculated were zero except for the year of excavation, which had an ADI fraction of 1.41E-09. The maximum individual radiological health risk for the waste removal and closure option is small (6.97E-12 HE/yr). The radiological health effects for the no waste removal and closure and no action options are zero. The ecological assessment shows that the effects of any closure activities on river water quality and wildlife would be insignificant. The cost estimates show that the waste removal and closure option is the most expensive ($4,000,000). 41 refs., 13 figs., 41 tabs

In vitro screening of environmental chemicals for targeted testing prioritization: the ToxCast project.

Science.gov (United States)

Judson, Richard S; Houck, Keith A; Kavlock, Robert J; Knudsen, Thomas B; Martin, Matthew T; Mortensen, Holly M; Reif, David M; Rotroff, Daniel M; Shah, Imran; Richard, Ann M; Dix, David J

2010-04-01

Chemical toxicity testing is being transformed by advances in biology and computer modeling, concerns over animal use, and the thousands of environmental chemicals lacking toxicity data. The U.S. Environmental Protection Agency's ToxCast program aims to address these concerns by screening and prioritizing chemicals for potential human toxicity using in vitro assays and in silico approaches. This project aims to evaluate the use of in vitro assays for understanding the types of molecular and pathway perturbations caused by environmental chemicals and to build initial prioritization models of in vivo toxicity. We tested 309 mostly pesticide active chemicals in 467 assays across nine technologies, including high-throughput cell-free assays and cell-based assays, in multiple human primary cells and cell lines plus rat primary hepatocytes. Both individual and composite scores for effects on genes and pathways were analyzed. Chemicals displayed a broad spectrum of activity at the molecular and pathway levels. We saw many expected interactions, including endocrine and xenobiotic metabolism enzyme activity. Chemicals ranged in promiscuity across pathways, from no activity to affecting dozens of pathways. We found a statistically significant inverse association between the number of pathways perturbed by a chemical at low in vitro concentrations and the lowest in vivo dose at which a chemical causes toxicity. We also found associations between a small set of in vitro assays and rodent liver lesion formation. This approach promises to provide meaningful data on the thousands of untested environmental chemicals and to guide targeted testing of environmental contaminants.

Prediction of chemical composition of South African Medicago sativa ...

African Journals Online (AJOL)

The near infrared reflectance spectroscopy (NIRS) to predict chemical and digestibility parameters was investigated. Samples (n = 168) representing the spectral characteristics of the South African. Medicago sativa L. hay population were chemically analysed for the development of calibration equations. Values for r² and ...

In silico toxicology: computational methods for the prediction of chemical toxicity

KAUST Repository

Raies, Arwa B.; Bajic, Vladimir B.

2016-01-01

Determining the toxicity of chemicals is necessary to identify their harmful effects on humans, animals, plants, or the environment. It is also one of the main steps in drug design. Animal models have been used for a long time for toxicity testing. However, in vivo animal tests are constrained by time, ethical considerations, and financial burden. Therefore, computational methods for estimating the toxicity of chemicals are considered useful. In silico toxicology is one type of toxicity assessment that uses computational methods to analyze, simulate, visualize, or predict the toxicity of chemicals. In silico toxicology aims to complement existing toxicity tests to predict toxicity, prioritize chemicals, guide toxicity tests, and minimize late-stage failures in drugs design. There are various methods for generating models to predict toxicity endpoints. We provide a comprehensive overview, explain, and compare the strengths and weaknesses of the existing modeling methods and algorithms for toxicity prediction with a particular (but not exclusive) emphasis on computational tools that can implement these methods and refer to expert systems that deploy the prediction models. Finally, we briefly review a number of new research directions in in silico toxicology and provide recommendations for designing in silico models.

In silico toxicology: computational methods for the prediction of chemical toxicity

KAUST Repository

Raies, Arwa B.

2016-01-06

Determining the toxicity of chemicals is necessary to identify their harmful effects on humans, animals, plants, or the environment. It is also one of the main steps in drug design. Animal models have been used for a long time for toxicity testing. However, in vivo animal tests are constrained by time, ethical considerations, and financial burden. Therefore, computational methods for estimating the toxicity of chemicals are considered useful. In silico toxicology is one type of toxicity assessment that uses computational methods to analyze, simulate, visualize, or predict the toxicity of chemicals. In silico toxicology aims to complement existing toxicity tests to predict toxicity, prioritize chemicals, guide toxicity tests, and minimize late-stage failures in drugs design. There are various methods for generating models to predict toxicity endpoints. We provide a comprehensive overview, explain, and compare the strengths and weaknesses of the existing modeling methods and algorithms for toxicity prediction with a particular (but not exclusive) emphasis on computational tools that can implement these methods and refer to expert systems that deploy the prediction models. Finally, we briefly review a number of new research directions in in silico toxicology and provide recommendations for designing in silico models.

Environmental protection, a task of chemical engineering

Energy Technology Data Exchange (ETDEWEB)

Schlachter, H

1980-12-01

The environmental burden in air and water in Germany is surveyed. The terms 'eco-unobjectionable technology' and 'disposal technology' are then considered with the aid of examples. These are fundamental chemical engineering approaches for reducing or eliminating environmental burdens due to industrial production processes. 'Eco-unobjectionable processes' are those in which undesired pollutants are not even formed, i.e. when possible emissions are eliminated at source. If this is only partly possible, or impossible, then disposal measures are adopted. This means removal of unavoidable pollutants from waste gases and waste water, and the disposal of other wastes.

The effects of environmental chemical carcinogens on the microRNA machinery.

Science.gov (United States)

Izzotti, A; Pulliero, A

2014-07-01

The first evidence that microRNA expression is early altered by exposure to environmental chemical carcinogens in still healthy organisms was obtained for cigarette smoke. To date, the cumulative experimental data indicate that similar effects are caused by a variety of environmental carcinogens, including polycyclic aromatic hydrocarbons, nitropyrenes, endocrine disruptors, airborne mixtures, carcinogens in food and water, and carcinogenic drugs. Accordingly, the alteration of miRNA expression is a general mechanism that plays an important pathogenic role in linking exposure to environmental toxic agents with their pathological consequences, mainly including cancer development. This review summarizes the existing experimental evidence concerning the effects of chemical carcinogens on the microRNA machinery. For each carcinogen, the specific microRNA alteration signature, as detected in experimental studies, is reported. These data are useful for applying microRNA alterations as early biomarkers of biological effects in healthy organisms exposed to environmental carcinogens. However, microRNA alteration results in carcinogenesis only if accompanied by other molecular damages. As an example, microRNAs altered by chemical carcinogens often inhibits the expression of mutated oncogenes. The long-term exposure to chemical carcinogens causes irreversible suppression of microRNA expression thus allowing the transduction into proteins of mutated oncogenes. This review also analyzes the existing knowledge regarding the mechanisms by which environmental carcinogens alter microRNA expression. The underlying molecular mechanism involves p53-microRNA interconnection, microRNA adduct formation, and alterations of Dicer function. On the whole, reported findings provide evidence that microRNA analysis is a molecular toxicology tool that can elucidate the pathogenic mechanisms activated by environmental carcinogens. Copyright © 2014 Elsevier GmbH. All rights reserved.

Development of estrogen receptor beta binding prediction model using large sets of chemicals.

Science.gov (United States)

Sakkiah, Sugunadevi; Selvaraj, Chandrabose; Gong, Ping; Zhang, Chaoyang; Tong, Weida; Hong, Huixiao

2017-11-03

We developed an ER β binding prediction model to facilitate identification of chemicals specifically bind ER β or ER α together with our previously developed ER α binding model. Decision Forest was used to train ER β binding prediction model based on a large set of compounds obtained from EADB. Model performance was estimated through 1000 iterations of 5-fold cross validations. Prediction confidence was analyzed using predictions from the cross validations. Informative chemical features for ER β binding were identified through analysis of the frequency data of chemical descriptors used in the models in the 5-fold cross validations. 1000 permutations were conducted to assess the chance correlation. The average accuracy of 5-fold cross validations was 93.14% with a standard deviation of 0.64%. Prediction confidence analysis indicated that the higher the prediction confidence the more accurate the predictions. Permutation testing results revealed that the prediction model is unlikely generated by chance. Eighteen informative descriptors were identified to be important to ER β binding prediction. Application of the prediction model to the data from ToxCast project yielded very high sensitivity of 90-92%. Our results demonstrated ER β binding of chemicals could be accurately predicted using the developed model. Coupling with our previously developed ER α prediction model, this model could be expected to facilitate drug development through identification of chemicals that specifically bind ER β or ER α .

Assessment of chemical exposures: calculation methods for environmental professionals

National Research Council Canada - National Science Library

Daugherty, Jack E

1997-01-01

... on by scientists, businessmen, and policymakers. Assessment of Chemical Exposures: Calculation Methods for Environmental Professionals addresses the expanding scope of exposure assessments in both the workplace and environment...

CMP [Chemicals, Metals, and Pesticides] Pits: Environmental information document

International Nuclear Information System (INIS)

Scott, S.C.; Kolb, N.L.; Price, V.; Bledsoe, H.W.

1986-12-01

This document provides environmental information on postulated closure options for the Chemicals, Metals, and Pesticides (CMP) Pits at the Savannah River Plant and was developed as background technical documentation for the Department of Energy's proposed Environmental Impact Statement (EIS) on waste management activities for groundwater protection at the plant. The results of groundwater and atmospheric pathway analyses, accident analysis, and other environmental assessments discussed in this document are based upon a conservative analysis of all foreseeable scenarios as defined by the National Environmental Policy Act (40 CFR 1500-1508). The scenarios do not necessarily represent actual environmental conditions. This document is not meant to be used as a regulatory closure plan or other regulatory document to comply with required federal or state environmental regulations

L-Area Oil and Chemical Basin: Environmental information document

International Nuclear Information System (INIS)

Pekkala, R.O.; Price, V.; Bledsoe, H.W.

1986-12-01

This document provides environmental information on postulated closure options for the L-Area Oil and Chemical Basin at the Savannah River Plant and was developed as background technical documentation for the Department of Energy's proposed Environmental Impact Statement (EIS) on waste management activities for groundwater protection at the plant. The results of groundwater and atmospheric pathway analyses, accident analysis, and other environmental assessments discussed in this document are based upon a conservative analysis of all foreseeable scenarios as defined by the National Environmental Policy Act (40 CFR 1500-1508). The scenarios do not necessarily represent actual environmental conditions. This document is not meant to be used as a regulatory closure plan or other regulatory document to comply with required federal or state environmental regulations

SeqAPASS: Predicting chemical susceptibility to threatened/endangered species

Science.gov (United States)

Conservation of a molecular target across species can be used as a line-of-evidence to predict the likelihood of chemical susceptibility. The web-based Sequence Alignment to Predict Across Species Susceptibility (SeqAPASS; https://seqapass.epa.gov/seqapass/) application was devel...

THE FUTURE OF TOXICOLOGY-PREDICTIVE TOXICOLOGY: AN EXPANDED VIEW OF CHEMICAL TOXICITY

Science.gov (United States)

A chemistry approach to predictive toxicology relies on structure−activity relationship (SAR) modeling to predict biological activity from chemical structure. Such approaches have proven capabilities when applied to well-defined toxicity end points or regions of chemical space. T...

Integrated environmental risk assessment and whole-process management system in chemical industry parks.

Science.gov (United States)

Shao, Chaofeng; Yang, Juan; Tian, Xiaogang; Ju, Meiting; Huang, Lei

2013-04-19

Chemical industry parks in China are considered high-risk areas because they present numerous risks that can damage the environment, such as pollution incidents. In order to identify the environmental risks and the principal risk factors in these areas, we have developed a simple physical model of a regional environmental risk field (ERF) using existing dispersal patterns and migration models. The regional ERF zoning was also conducted and a reference value for diagnostic methods was developed to determine risk-acceptable, risk-warning, and risk-mitigation zones, which can provide a risk source layout for chemical industry parks. In accordance with the environmental risk control requirements, this study focused on the three stages of control and management of environmental risk and established an environmental risk management system including risk source identification and assessment, environmental safety planning, early risk warning, emergency management, assessment of environmental effects, and environmental remediation of pollution accidents. By using this model, the environmental risks in Tianjin Binhai New Area, the largest chemical industry park in China, were assessed and the environmental risk zoning map was drawn, which suggested the existence of many unacceptable environmental risks in this area. Thus, relevant suggestions have been proposed from the perspective of the adjustment of risk source layout, intensified management of environmental risk control and so on.

Integrated Environmental Risk Assessment and Whole-Process Management System in Chemical Industry Parks

Science.gov (United States)

Shao, Chaofeng; Yang, Juan; Tian, Xiaogang; Ju, Meiting; Huang, Lei

2013-01-01

Chemical industry parks in China are considered high-risk areas because they present numerous risks that can damage the environment, such as pollution incidents. In order to identify the environmental risks and the principal risk factors in these areas, we have developed a simple physical model of a regional environmental risk field (ERF) using existing dispersal patterns and migration models. The regional ERF zoning was also conducted and a reference value for diagnostic methods was developed to determine risk-acceptable, risk-warning, and risk-mitigation zones, which can provide a risk source layout for chemical industry parks. In accordance with the environmental risk control requirements, this study focused on the three stages of control and management of environmental risk and established an environmental risk management system including risk source identification and assessment, environmental safety planning, early risk warning, emergency management, assessment of environmental effects, and environmental remediation of pollution accidents. By using this model, the environmental risks in Tianjin Binhai New Area, the largest chemical industry park in China, were assessed and the environmental risk zoning map was drawn, which suggested the existence of many unacceptable environmental risks in this area. Thus, relevant suggestions have been proposed from the perspective of the adjustment of risk source layout, intensified management of environmental risk control and so on. PMID:23603866

Integrated Environmental Risk Assessment and Whole-Process Management System in Chemical Industry Parks

Directory of Open Access Journals (Sweden)

Lei Huang

2013-04-01

Full Text Available Chemical industry parks in China are considered high-risk areas because they present numerous risks that can damage the environment, such as pollution incidents. In order to identify the environmental risks and the principal risk factors in these areas, we have developed a simple physical model of a regional environmental risk field (ERF using existing dispersal patterns and migration models. The regional ERF zoning was also conducted and a reference value for diagnostic methods was developed to determine risk-acceptable, risk-warning, and risk-mitigation zones, which can provide a risk source layout for chemical industry parks. In accordance with the environmental risk control requirements, this study focused on the three stages of control and management of environmental risk and established an environmental risk management system including risk source identification and assessment, environmental safety planning, early risk warning, emergency management, assessment of environmental effects, and environmental remediation of pollution accidents. By using this model, the environmental risks in Tianjin Binhai New Area, the largest chemical industry park in China, were assessed and the environmental risk zoning map was drawn, which suggested the existence of many unacceptable environmental risks in this area. Thus, relevant suggestions have been proposed from the perspective of the adjustment of risk source layout, intensified management of environmental risk control and so on.

Antarctic environmental specimen bank. A tool for chemical monitoring

Energy Technology Data Exchange (ETDEWEB)

Soggia, F.; Dalla Riva, S.; Abelmoschi, M.L.; Frache, R. [Genoa Univ., Genoa (Italy). Dipt. di Chimica e Chimica Industriale

2000-02-01

The work illustrates the project on Antarctic Environmental Specimen Bank (BCAA), which is an integral part of the Italian project on the micropollutants chemistry (sector on chemical contamination of the Italian Antarctic Research program, PNRA), begun in 1994 when the BCAA was installed in the department of chemistry and industrial chemistry (Genoa University, Italy). Its objective underlines an emphasis on environmental chemistry and the establishment of baselines similar to the approaches followed by the other environmental specimen banks, begun at the end of Sixties with the aim of long-term storage of representative environmental specimens in order to study the presence and the evolution of dangerous substances, but focus on the chemical characterization of samples. [Italian] Il lavoro illustra le finalita' del Progetto su una Banca Campioni Ambientali Antartici (BCAA), che e' parte integrante del progetto Chmica dei microinquinannti del Settore Contaminazione chimica del Programma Nazionale di ricerche in Antartide (ONRA), nata nel 1994 presso il dipartimento di chimicia e chimica industriale dell'universita' di Genova. A differenza di altri progetti internazionali che enfatizzano gli aspetti biologici, ecologici e medici, il progetto BCAA enfatizza la chimica ambientale.

The Chemical Technology Division at Argonne National Laboratory: Applying chemical innovation to environmental problems

International Nuclear Information System (INIS)

1995-01-01

The Chemical Technology Division is one of the largest technical divisions at Argonne National Laboratory, a leading center for research and development related to energy and environmental issues. Since its inception in 1948, the Division has pioneered in developing separations processes for the nuclear industry. The current scope of activities includes R ampersand D on methods for disposing of radioactive and hazardous wastes and on energy conversion processes with improved efficiencies, lower costs, and reduced environmental impact. Many of the technologies developed by CMT can be applied to solve manufacturing as well as environmental problems of industry

ENVIRONMENTAL ANDROGENS AND ANTIANDROGENS: AN EXPANDING CHEMICAL UNIVERSE

Science.gov (United States)

Within the last ten years, awareness has grown about environmental chemicals that display antiandrogenic or androgenic activity. While studies in the early 1990s focused on pesticides that acted as androgen receptor (AR) antagonists, it soon became evident that this was not the ...

Chemical elements in invertebrate orders for environmental quality studies

Energy Technology Data Exchange (ETDEWEB)

Magalhaes, Marcelo R.L.; Franca, Elvis J.; Paiva, Jose D.S.; Hazin, Clovis A., E-mail: marcelo_rlm@hotmail.com, E-mail: ejfranca@cnen.gov.br, E-mail: dan-paiva@hotmail.com, E-mail: chazin@cnen.gov.br [Centro Regional de Ciencias Nucleares do Nordeste (CRCN-NE/CNEN-PE), Recife, PE (Brazil); Fonseca, Felipe Y.; Fernandes, Elisabete A. de Nadai; Bacchi, Marcio A., E-mail: felipe-yamada@hotmail.com, E-mail: lis@cena.usp.br, E-mail: mabacchi@cena.usp.br [Centro de Energia Nuclear na Agricultura (CENA/USP), Piracicaba, SP (Brazil)

2013-07-01

Among the biomonitors of environmental quality, there is a lack of studies on using invertebrates to evaluate quantitatively chemical elements in ecosystems. This group of animals is quite numerous, widely distributed and adaptable to the most diverse environmental conditions. These features are very useful for the environmental quality assessment, as well as the several occurring insect-plant interactions performing essential functions in ecosystems. The objective of this work is to study the variability of chemical composition of invertebrate orders for using in environmental quality monitoring studies. Instrumental neutron activation analysis - INAA was applied to determine some nutrients and trace elements in invertebrate samples. Sampling by pitfall traps was carried out in riverine ecosystems from the urban area from the Piracicaba Municipality, State of Sao Paulo, Brazil. Invertebrate and reference material samples were irradiated in the nuclear research reactor IEA-R1, Instituto de Pesquisas Energeticas e Nucleares - IPEN/CNEN. Fragments of a Ni-Cr alloy were irradiated for monitoring the thermal neutron flux. Hymenoptera order was considered the most representative according to the total number of sampled species (about 60%). Significant amounts of Ba, Br, Fe and Sc were found in invertebrates of the order Opiliones. Potassium, rubidium and zinc were highly accumulated in species from Blattodea order, indicating a consistent pattern of accumulation for this invertebrate order. Taking into account the abundance of Hymenoptera order, the chemical composition of its species was significant different at the 95% confidence level for Br and Na in the sampled locals. (author)

Chemical elements in invertebrate orders for environmental quality studies

International Nuclear Information System (INIS)

Magalhaes, Marcelo R.L.; Franca, Elvis J.; Paiva, Jose D.S.; Hazin, Clovis A.; Fonseca, Felipe Y.; Fernandes, Elisabete A. de Nadai; Bacchi, Marcio A.

2013-01-01

Among the biomonitors of environmental quality, there is a lack of studies on using invertebrates to evaluate quantitatively chemical elements in ecosystems. This group of animals is quite numerous, widely distributed and adaptable to the most diverse environmental conditions. These features are very useful for the environmental quality assessment, as well as the several occurring insect-plant interactions performing essential functions in ecosystems. The objective of this work is to study the variability of chemical composition of invertebrate orders for using in environmental quality monitoring studies. Instrumental neutron activation analysis - INAA was applied to determine some nutrients and trace elements in invertebrate samples. Sampling by pitfall traps was carried out in riverine ecosystems from the urban area from the Piracicaba Municipality, State of Sao Paulo, Brazil. Invertebrate and reference material samples were irradiated in the nuclear research reactor IEA-R1, Instituto de Pesquisas Energeticas e Nucleares - IPEN/CNEN. Fragments of a Ni-Cr alloy were irradiated for monitoring the thermal neutron flux. Hymenoptera order was considered the most representative according to the total number of sampled species (about 60%). Significant amounts of Ba, Br, Fe and Sc were found in invertebrates of the order Opiliones. Potassium, rubidium and zinc were highly accumulated in species from Blattodea order, indicating a consistent pattern of accumulation for this invertebrate order. Taking into account the abundance of Hymenoptera order, the chemical composition of its species was significant different at the 95% confidence level for Br and Na in the sampled locals. (author)

Using deuterated PAH amendments to validate chemical extraction methods to predict PAH bioavailability in soils

International Nuclear Information System (INIS)

Gomez-Eyles, Jose L.; Collins, Chris D.; Hodson, Mark E.

2011-01-01

Validating chemical methods to predict bioavailable fractions of polycyclic aromatic hydrocarbons (PAHs) by comparison with accumulation bioassays is problematic. Concentrations accumulated in soil organisms not only depend on the bioavailable fraction but also on contaminant properties. A historically contaminated soil was freshly spiked with deuterated PAHs (dPAHs). dPAHs have a similar fate to their respective undeuterated analogues, so chemical methods that give good indications of bioavailability should extract the fresh more readily available dPAHs and historic more recalcitrant PAHs in similar proportions to those in which they are accumulated in the tissues of test organisms. Cyclodextrin and butanol extractions predicted the bioavailable fraction for earthworms (Eisenia fetida) and plants (Lolium multiflorum) better than the exhaustive extraction. The PAHs accumulated by earthworms had a larger dPAH:PAH ratio than that predicted by chemical methods. The isotope ratio method described here provides an effective way of evaluating other chemical methods to predict bioavailability. - Research highlights: → Isotope ratios can be used to evaluate chemical methods to predict bioavailability. → Chemical methods predicted bioavailability better than exhaustive extractions. → Bioavailability to earthworms was still far from that predicted by chemical methods. - A novel method using isotope ratios to assess the ability of chemical methods to predict PAH bioavailability to soil biota.

Using deuterated PAH amendments to validate chemical extraction methods to predict PAH bioavailability in soils

Energy Technology Data Exchange (ETDEWEB)

Gomez-Eyles, Jose L., E-mail: j.l.gomezeyles@reading.ac.uk [University of Reading, School of Human and Environmental Sciences, Soil Research Centre, Reading, RG6 6DW Berkshire (United Kingdom); Collins, Chris D.; Hodson, Mark E. [University of Reading, School of Human and Environmental Sciences, Soil Research Centre, Reading, RG6 6DW Berkshire (United Kingdom)

2011-04-15

Validating chemical methods to predict bioavailable fractions of polycyclic aromatic hydrocarbons (PAHs) by comparison with accumulation bioassays is problematic. Concentrations accumulated in soil organisms not only depend on the bioavailable fraction but also on contaminant properties. A historically contaminated soil was freshly spiked with deuterated PAHs (dPAHs). dPAHs have a similar fate to their respective undeuterated analogues, so chemical methods that give good indications of bioavailability should extract the fresh more readily available dPAHs and historic more recalcitrant PAHs in similar proportions to those in which they are accumulated in the tissues of test organisms. Cyclodextrin and butanol extractions predicted the bioavailable fraction for earthworms (Eisenia fetida) and plants (Lolium multiflorum) better than the exhaustive extraction. The PAHs accumulated by earthworms had a larger dPAH:PAH ratio than that predicted by chemical methods. The isotope ratio method described here provides an effective way of evaluating other chemical methods to predict bioavailability. - Research highlights: > Isotope ratios can be used to evaluate chemical methods to predict bioavailability. > Chemical methods predicted bioavailability better than exhaustive extractions. > Bioavailability to earthworms was still far from that predicted by chemical methods. - A novel method using isotope ratios to assess the ability of chemical methods to predict PAH bioavailability to soil biota.

Quantitative structure-activity relationships for predicting potential ecological hazard of organic chemicals for use in regulatory risk assessments.

Science.gov (United States)

Comber, Mike H I; Walker, John D; Watts, Chris; Hermens, Joop

2003-08-01

The use of quantitative structure-activity relationships (QSARs) for deriving the predicted no-effect concentration of discrete organic chemicals for the purposes of conducting a regulatory risk assessment in Europe and the United States is described. In the United States, under the Toxic Substances Control Act (TSCA), the TSCA Interagency Testing Committee and the U.S. Environmental Protection Agency (U.S. EPA) use SARs to estimate the hazards of existing and new chemicals. Within the Existing Substances Regulation in Europe, QSARs may be used for data evaluation, test strategy indications, and the identification and filling of data gaps. To illustrate where and when QSARs may be useful and when their use is more problematic, an example, methyl tertiary-butyl ether (MTBE), is given and the predicted and experimental data are compared. Improvements needed for new QSARs and tools for developing and using QSARs are discussed.

The Industrial Toxics Project: Targeting chemicals for environmental results

International Nuclear Information System (INIS)

Burch, W.M.

1991-01-01

In September, 1990, the Administrator of the US Environmental Protection Agency committed the Agency to a program of targeting chemicals for multi-media risk reduction activities through pollution prevention. The Industrial Toxics Project will place emphasis on obtaining voluntary commitments from industry to reduce releases of toxic chemicals to the air, water, and land with a goal of reducing releases nationwide by 33% by 1992 and 50% by 1995. An initial list of 18 chemicals have been selected based on recommendations from each Agency program. The chemicals selected are subject to reporting under the Toxic Chemical Release Inventory Program which will provide the basis for tracking progress. The chemicals are characterized by high production volume, toxicity and releases and present the potential for significant risk reduction through pollution prevention. This presentation will discuss the focus and direction of this new initiative

Why small and medium chemical companies continue to pose severe environmental risks in rural China

International Nuclear Information System (INIS)

He, Guizhen; Zhang, Lei; Mol, Arthur P.J.; Wang, Tieyu; Lu, Yonglong

2014-01-01

In China, rural chemical SMEs are often believed to still largely operate below the sustainability radar. This paper investigates to what extent and how chemical SMEs are already experiencing pressure to improve their environmental performance, using an in-depth case study in Jasmine County, Hebei province. The results show that local residents had rather low trust in the environmental improvement promises made by the enterprises and the local government, and disagreed with the proposed improvement plans. Although the power of local residents to influence decision making remained limited, the chemical SMEs started to feel increasing pressures to clean up their business, from governments, local communities and civil society, and international value chain stakeholders. Notwithstanding these mounting pressures chemical SME's environmental behavior and performance has not changed radically for the better. The strong economic ties between local county governments and chemical SMEs continue to be a major barrier for stringent environmental regulation. -- Highlights: • Rural chemical SMEs are often below the sustainability radar in China. • Close local government-SMEs tie remained as a barrier for effective environmental enforcement. • Rural communities proved unable to collectively raise their voice. • National government must adopt environment-oriented political incentives. -- The paper provides a major understanding of how and why the large number of existing chemical SMEs in rural China still form major chemical risks

Allium-test as a tool for toxicity testing of environmental radioactive-chemical mixtures

Science.gov (United States)

Oudalova, A. A.; Geras'kin, S. A.; Dikareva, N. S.; Pyatkova, S. V.

2017-01-01

Bioassay-based approaches have been propagated to assess toxicity of unknown mixtures of environmental contaminants, but it was rarely applied in cases of chemicals with radionuclides combinations. Two Allium-test studies were performed to assess environmental impact from potential sources of combined radioactive-chemical pollution. Study sites were located at nuclear waste storage facilities in European and in Far-Eastern parts of Russia. As environmental media under impact, waters from monitor wells and nearby water bodies were tested. Concentrations of some chemicals and radionuclides in the samples collected enhanced the permitted limits. Cytogenetic and cytotoxic effects were used as biological endpoints, namely, frequency and spectrum of chromosome aberrations and mitotic abnormalities in anatelophase cells as well as mitotic activity in Allium root tips. Sample points were revealed where waters have an enhanced mutagenic potential. The findings obtained could be used to optimize monitoring system and advance decision making on management and rehabilitation of industrial sites. The Allium-test could be recommended and applied as an effective tool for toxicity testing in case of combined contamination of environmental compartments with radionuclides and chemical compounds.

Bitter or not? BitterPredict, a tool for predicting taste from chemical structure.

Science.gov (United States)

Dagan-Wiener, Ayana; Nissim, Ido; Ben Abu, Natalie; Borgonovo, Gigliola; Bassoli, Angela; Niv, Masha Y

2017-09-21

Bitter taste is an innately aversive taste modality that is considered to protect animals from consuming toxic compounds. Yet, bitterness is not always noxious and some bitter compounds have beneficial effects on health. Hundreds of bitter compounds were reported (and are accessible via the BitterDB http://bitterdb.agri.huji.ac.il/dbbitter.php ), but numerous additional bitter molecules are still unknown. The dramatic chemical diversity of bitterants makes bitterness prediction a difficult task. Here we present a machine learning classifier, BitterPredict, which predicts whether a compound is bitter or not, based on its chemical structure. BitterDB was used as the positive set, and non-bitter molecules were gathered from literature to create the negative set. Adaptive Boosting (AdaBoost), based on decision trees machine-learning algorithm was applied to molecules that were represented using physicochemical and ADME/Tox descriptors. BitterPredict correctly classifies over 80% of the compounds in the hold-out test set, and 70-90% of the compounds in three independent external sets and in sensory test validation, providing a quick and reliable tool for classifying large sets of compounds into bitter and non-bitter groups. BitterPredict suggests that about 40% of random molecules, and a large portion (66%) of clinical and experimental drugs, and of natural products (77%) are bitter.

Predicting soil formation on the basis of transport-limited chemical weathering

Science.gov (United States)

Yu, Fang; Hunt, Allen Gerhard

2018-01-01

Soil production is closely related to chemical weathering. It has been shown that, under the assumption that chemical weathering is limited by solute transport, the process of soil production is predictable. However, solute transport in soil cannot be described by Gaussian transport. In this paper, we propose an approach based on percolation theory describing non-Gaussian transport of solute to predict soil formation (the net production of soil) by considering both soil production from chemical weathering and removal of soil from erosion. Our prediction shows agreement with observed soil depths in the field. Theoretical soil formation rates are also compared with published rates predicted using soil age-profile thickness (SAST) method. Our formulation can be incorporated directly into landscape evolution models on a point-to-point basis as long as such models account for surface water routing associated with overland flow. Further, our treatment can be scaled-up to address complications associated with continental-scale applications, including those from climate change, such as changes in vegetation, or surface flow organization. The ability to predict soil formation rates has implications for understanding Earth's climate system on account of the relationship to chemical weathering of silicate minerals with the associated drawdown of atmospheric carbon, but it is also important in geomorphology for understanding landscape evolution, including for example, the shapes of hillslopes, and the net transport of sediments to sedimentary basins.

Modelling Chemical Reasoning to Predict and Invent Reactions.

Science.gov (United States)

Segler, Marwin H S; Waller, Mark P

2017-05-02

The ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing links in a knowledge graph. We have constructed a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions, which represents the bulk of all chemical reactions ever published in the scientific literature. Our model outperforms a rule-based expert system in the reaction prediction task for 180 000 randomly selected binary reactions. The data-driven model generalises even beyond known reaction types, and is thus capable of effectively (re-)discovering novel transformations (even including transition metal-catalysed reactions). Our model enables computers to infer hypotheses about reactivity and reactions by only considering the intrinsic local structure of the graph and because each single reaction prediction is typically achieved in a sub-second time frame, the model can be used as a high-throughput generator of reaction hypotheses for reaction discovery. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chemical and radiation environmental risk management at the crossroads: Case studies

International Nuclear Information System (INIS)

Tran, N.; Burke, T.; Locke, P.

1999-01-01

Although many of the major environmental risk management decisions we face today require the simultaneous evaluation and control of both radiological and chemical risks, the separation of radiation and chemical risk management persists along legal, regulatory, programmatic, training and professional practice levels. In June 1998, a panel of 40 chemical and radiation risk experts met at an interactive workshop entitled 'Addressing the Similarities and Differences in Chemical and Radiation Environmental Risk Management,' in Annapolis, Maryland to discuss several perspectives on harmonizing chemical and radiation risk management approaches. At the conclusion of the meeting, workshop participants recommended that case studies of clean-up sites at which radioactive materials and hazardous chemical risks were addressed, be developed to help educate participants in the harmonization dialogue about their counterpart's issues, stimulate discussion and sharpen issues in a way that they can be resolved. Several key risk management issues that were highlighted from the discussion at the Annapolis meeting are being evaluated in the case studies. They include: decision criteria, costs and public/stakeholder input. This paper presents these key issues and the approach taken in the case studies. (author)

Microsynthesis of C-14 labelled environmental chemicals

International Nuclear Information System (INIS)

Attar, A.; Bieniek, D.; Klein, W.; Korte, F.

1982-01-01

Intention of these studies was to produce C-14 labelled environmental chemicals by means of optimizing the reaction conditions of any individual known synthesis step and to reduce the portion of not usable side-products to a minimum. By means of appropriate working techniques it was possible to largely avoid losses during preparation analysis (extraction, evaporation of diluting solutions, dehydration of reaction products etc.). (orig./HBr) [de

Role of Environmental Chemicals in Obesity: A Systematic Review on the Current Evidence

Directory of Open Access Journals (Sweden)

Roya Kelishadi

2013-01-01

Full Text Available The purpose of this paper is to systematically review the experimental and human studies on obesogenic chemicals and their mechanisms of action to provide a comprehensive view on the multifactorial aspects of obesity. The literatures were searched in available databases. The relevant papers were selected in three phases. After quality assessment, two reviewers extracted the data while another checked their extracted data. In this review, we summarized information regarding environmental chemicals that can be associated with obesity. Most evidence comes from experimental and laboratory studies; however a growing number of human studies also support the role of obesogenic chemicals. The current evidence proposes that the systemic responses to exposure to environmental factors could potentially increase the risk of excess weight. The effects of exposure to these chemicals are of crucial importance during developmental phases of life, when preprogramming for an adipogenic outcome may occur. By considering the adverse transgenerational effects of obesogen chemicals on human health, the global obesity epidemic should be considered as a multifactorial complex disorder necessitating the emphasis of public health interventions for environmental protection.

Identification of environmentally relevant chemicals in bibliographic databases: a comparative analysis

DEFF Research Database (Denmark)

Ellegaard, Ole; Wallin, Johan Albert

2013-01-01

takes as its starting point environmentally important chemicals and the retrieval of selectively chosen substances in the four databases: SciFinder, Web of Science (WoS), Scopus and Google Scholar. The way chemical data are stored in the databases plays a major role in the recovery process...

PREDICTING EVAPORATION RATES AND TIMES FOR SPILLS OF CHEMICAL MIXTURES

Science.gov (United States)

Spreadsheet and short-cut methods have been developed for predicting evaporation rates and evaporation times for spills (and constrained baths) of chemical mixtures. Steady-state and time-varying predictions of evaporation rates can be made for six-component mixtures, includ...

Why small and medium chemical companies continue to pose severe environmental risks in rural China.

Science.gov (United States)

He, Guizhen; Zhang, Lei; Mol, Arthur P J; Wang, Tieyu; Lu, Yonglong

2014-02-01

In China, rural chemical SMEs are often believed to still largely operate below the sustainability radar. This paper investigates to what extent and how chemical SMEs are already experiencing pressure to improve their environmental performance, using an in-depth case study in Jasmine County, Hebei province. The results show that local residents had rather low trust in the environmental improvement promises made by the enterprises and the local government, and disagreed with the proposed improvement plans. Although the power of local residents to influence decision making remained limited, the chemical SMEs started to feel increasing pressures to clean up their business, from governments, local communities and civil society, and international value chain stakeholders. Notwithstanding these mounting pressures chemical SME's environmental behavior and performance has not changed radically for the better. The strong economic ties between local county governments and chemical SMEs continue to be a major barrier for stringent environmental regulation. Copyright © 2013 Elsevier Ltd. All rights reserved.

In silico prediction of potential chemical reactions mediated by human enzymes.

Science.gov (United States)

Yu, Myeong-Sang; Lee, Hyang-Mi; Park, Aaron; Park, Chungoo; Ceong, Hyithaek; Rhee, Ki-Hyeong; Na, Dokyun

2018-06-13

Administered drugs are often converted into an ineffective or activated form by enzymes in our body. Conventional in silico prediction approaches focused on therapeutically important enzymes such as CYP450. However, there are more than thousands of different cellular enzymes that potentially convert administered drug into other forms. We developed an in silico model to predict which of human enzymes including metabolic enzymes as well as CYP450 family can catalyze a given chemical compound. The prediction is based on the chemical and physical similarity between known enzyme substrates and a query chemical compound. Our in silico model was developed using multiple linear regression and the model showed high performance (AUC = 0.896) despite of the large number of enzymes. When evaluated on a test dataset, it also showed significantly high performance (AUC = 0.746). Interestingly, evaluation with literature data showed that our model can be used to predict not only enzymatic reactions but also drug conversion and enzyme inhibition. Our model was able to predict enzymatic reactions of a query molecule with a high accuracy. This may foster to discover new metabolic routes and to accelerate the computational development of drug candidates by enabling the prediction of the potential conversion of administered drugs into active or inactive forms.

Performance predictions for solar-chemical converters based on photoelectrochemical I-V curves

Energy Technology Data Exchange (ETDEWEB)

Luttmer, J.D.; Trachtenberg, I.

1985-06-01

Texas Instruments' solar energy system contains a solar-chemical converter (SCC) which converts solar energy into chemical energy via the electrolysis of hydrobromic acid (HBr) into hydrogen (H/sub 2/) and bromine (Br/sub 2/). Previous predictions of SCC performance have employed electrical dry-probe data and a computer simulation model to predict the H/sub 2/ generation rates. The method of prediction described here makes use of the photoelectrochemical Icurves to determine the ''wet'' probe parameters of V /SUB oc/ J /SUB sc/ FF, and efficiency for anodes and cathodes. The advantages of this technique over the dry-probe/computer simulation method are discussed. A comparison of predicted and measured H/sub 2/ generation rates is presented. Solar to chemical efficiencies of 8.6% have been both predicted and measured for the electrolysis of 48% HBr to hydrogen and bromine by a full anode/cathode array. Individual cathode solar to hydrogen efficiencies of 9.5% have been obtained.

In Vitro Screening of Environmental Chemicals for Targeted Testing Prioritization: The ToxCast Project

OpenAIRE

Judson, Richard S.; Houck, Keith A.; Kavlock, Robert J.; Knudsen, Thomas B.; Martin, Matthew T.; Mortensen, Holly M.; Reif, David M.; Rotroff, Daniel M.; Shah, Imran; Richard, Ann M.; Dix, David J.

2009-01-01

Background Chemical toxicity testing is being transformed by advances in biology and computer modeling, concerns over animal use, and the thousands of environmental chemicals lacking toxicity data. The U.S. Environmental Protection Agency?s ToxCast program aims to address these concerns by screening and prioritizing chemicals for potential human toxicity using in vitro assays and in silico approaches. Objectives This project aims to evaluate the use of in vitro assays for understanding the ty...

Allium -test as a tool for toxicity testing of environmental radioactive-chemical mixtures

International Nuclear Information System (INIS)

Oudalova, A A; Pyatkova, S V; Geras’kin, S A; Dikareva, N S

2017-01-01

Bioassay-based approaches have been propagated to assess toxicity of unknown mixtures of environmental contaminants, but it was rarely applied in cases of chemicals with radionuclides combinations. Two Allium -test studies were performed to assess environmental impact from potential sources of combined radioactive-chemical pollution. Study sites were located at nuclear waste storage facilities in European and in Far-Eastern parts of Russia. As environmental media under impact, waters from monitor wells and nearby water bodies were tested. Concentrations of some chemicals and radionuclides in the samples collected enhanced the permitted limits. Cytogenetic and cytotoxic effects were used as biological endpoints, namely, frequency and spectrum of chromosome aberrations and mitotic abnormalities in anatelophase cells as well as mitotic activity in Allium root tips. Sample points were revealed where waters have an enhanced mutagenic potential. The findings obtained could be used to optimize monitoring system and advance decision making on management and rehabilitation of industrial sites. The Allium -test could be recommended and applied as an effective tool for toxicity testing in case of combined contamination of environmental compartments with radionuclides and chemical compounds. (paper)

Predicting People's Environmental Behaviour: Theory of Planned Behaviour and Model of Responsible Environmental Behaviour

Science.gov (United States)

Chao, Yu-Long

2012-01-01

Using different measures of self-reported and other-reported environmental behaviour (EB), two important theoretical models explaining EB--Hines, Hungerford and Tomera's model of responsible environmental behaviour (REB) and Ajzen's theory of planned behaviour (TPB)--were compared regarding the fit between model and data, predictive ability,…

Environmental Influences on Reproductive Health, the Importance of Chemical Exposures

Science.gov (United States)

Wang, Aolin; Padula, Amy; Sirota, Marina; Woodruff, Tracey J.

2016-01-01

Unstructured Abstract Chemical exposures during pregnancy can have a profound and life-long impact on human health. Due to the omnipresence of chemicals in our daily life, there is continuous contact with chemicals in food, water, air and consumer products. Consequently, human biomonitoring studies show that pregnant women around the globe are exposed to a variety of chemicals. In this review, we provide a summary of current data on maternal and fetal exposure as well as health consequences from these exposures. We review several chemical classes including polychlorinated biphenyls (PCBs), perfluoroalkyl substances (PFAS), polybrominated diphenyl ethers (PBDEs), phenols, phthalates, pesticides, and metals. Additionally, we discuss environmental disparities and vulnerable populations, and future research directions. We conclude by providing some recommendations for prevention of chemical exposure and its adverse reproductive health consequences. PMID:27513554

Prediction of soil properties for agricultural and environmental applications from infrared and X-ray soil spectral properties

International Nuclear Information System (INIS)

Towett, Erick Kibet

2013-01-01

Many of today's most pressing problems facing developing countries, such as food security, climate change, and environmental protection, require large area data on soil functional capacity. Conventional assessments (methods and measurements) of soil capacity to perform specific agricultural and environmental functions are time consuming and expensive. In addition, repeatability, reproducibility and accuracy of conventional soil analytical data are major challenges. New, rapid methods to quantify soil properties are needed, especially in developing countries where reliable data on soil properties is sparse, and to take advantage of new opportunities for digital soil mapping. Mid infrared diffuse reflectance spectroscopy (MIR) has already shown promise as a rapid analytical tool and there are new opportunities to include other high-throughput techniques, such as total X-ray fluorescence (TXRF), and X-ray diffraction (XRD) spectroscopy. In this study TXRF and XRD were tested in conjunction with IR to provide powerful diagnostic capabilities for the direct prediction of key soil properties for agricultural and environmental applications especially for Sub-Saharan Africa (SSA) soils. Optimal combinations of spectral methods for use in pedotransfer functions for low cost, rapid prediction of chemical and physical properties of African soils as well as prediction models for soil organic carbon and soil fertility properties (soil extractable nutrients, pH and exchangeable acidity) were tested in this study. This study has developed and tested a method for the use of TXRF for direct quantification of total element concentrations in soils using a TXRF (S2 PICOFOX trademark) spectrometer and demonstrated that TXRF could be used as a rapid screening tool for total element concentrations in soils assuming sufficient calibration measures are followed. The results of the current study have shown that TXRF can provide efficient chemical fingerprinting which could be further

Prediction of soil properties for agricultural and environmental applications from infrared and X-ray soil spectral properties

Energy Technology Data Exchange (ETDEWEB)

Towett, Erick Kibet

2013-12-09

Many of today's most pressing problems facing developing countries, such as food security, climate change, and environmental protection, require large area data on soil functional capacity. Conventional assessments (methods and measurements) of soil capacity to perform specific agricultural and environmental functions are time consuming and expensive. In addition, repeatability, reproducibility and accuracy of conventional soil analytical data are major challenges. New, rapid methods to quantify soil properties are needed, especially in developing countries where reliable data on soil properties is sparse, and to take advantage of new opportunities for digital soil mapping. Mid infrared diffuse reflectance spectroscopy (MIR) has already shown promise as a rapid analytical tool and there are new opportunities to include other high-throughput techniques, such as total X-ray fluorescence (TXRF), and X-ray diffraction (XRD) spectroscopy. In this study TXRF and XRD were tested in conjunction with IR to provide powerful diagnostic capabilities for the direct prediction of key soil properties for agricultural and environmental applications especially for Sub-Saharan Africa (SSA) soils. Optimal combinations of spectral methods for use in pedotransfer functions for low cost, rapid prediction of chemical and physical properties of African soils as well as prediction models for soil organic carbon and soil fertility properties (soil extractable nutrients, pH and exchangeable acidity) were tested in this study. This study has developed and tested a method for the use of TXRF for direct quantification of total element concentrations in soils using a TXRF (S2 PICOFOX trademark) spectrometer and demonstrated that TXRF could be used as a rapid screening tool for total element concentrations in soils assuming sufficient calibration measures are followed. The results of the current study have shown that TXRF can provide efficient chemical fingerprinting which could be further

Consensus models to predict endocrine disruption for all ...

Science.gov (United States)

Humans are potentially exposed to tens of thousands of man-made chemicals in the environment. It is well known that some environmental chemicals mimic natural hormones and thus have the potential to be endocrine disruptors. Most of these environmental chemicals have never been tested for their ability to disrupt the endocrine system, in particular, their ability to interact with the estrogen receptor. EPA needs tools to prioritize thousands of chemicals, for instance in the Endocrine Disruptor Screening Program (EDSP). Collaborative Estrogen Receptor Activity Prediction Project (CERAPP) was intended to be a demonstration of the use of predictive computational models on HTS data including ToxCast and Tox21 assays to prioritize a large chemical universe of 32464 unique structures for one specific molecular target – the estrogen receptor. CERAPP combined multiple computational models for prediction of estrogen receptor activity, and used the predicted results to build a unique consensus model. Models were developed in collaboration between 17 groups in the U.S. and Europe and applied to predict the common set of chemicals. Structure-based techniques such as docking and several QSAR modeling approaches were employed, mostly using a common training set of 1677 compounds provided by U.S. EPA, to build a total of 42 classification models and 8 regression models for binding, agonist and antagonist activity. All predictions were evaluated on ToxCast data and on an exte

About Using Predictive Models and Tools To Assess Chemicals under TSCA

Science.gov (United States)

As part of EPA's effort to promote chemical safety, OPPT provides public access to predictive models and tools which can help inform the public on the hazards and risks of substances and improve chemical management decisions.

Sampling and chemical analysis in environmental samples around Nuclear Power Plants and some environmental samples

Energy Technology Data Exchange (ETDEWEB)

Cho, Yong Woo; Han, Man Jung; Cho, Seong Won; Cho, Hong Jun; Oh, Hyeon Kyun; Lee, Jeong Min; Chang, Jae Sook [KORTIC, Taejon (Korea, Republic of)

2002-12-15

Twelve kinds of environmental samples such as soil, seawater, underground water, etc. around Nuclear Power Plants(NPPs) were collected. Tritium chemical analysis was tried for the samples of rain water, pine-needle, air, seawater, underground water, chinese cabbage, a grain of rice and milk sampled around NPPs, and surface seawater and rain water sampled over the country. Strontium in the soil that sere sampled at 60 point of district in Korea were analyzed. Tritium were sampled at 60 point of district in Korea were analyzed. Tritium were analyzed in 21 samples of surface seawater around the Korea peninsular that were supplied from KFRDI(National Fisheries Research and Development Institute). Sampling and chemical analysis environmental samples around Kori, Woolsung, Youngkwang, Wooljin Npps and Taeduk science town for tritium and strontium analysis was managed according to plans. Succeed to KINS after all samples were tried.

Analysis of Innovation and Its Environmental Impacts on the Chemical Industry

Directory of Open Access Journals (Sweden)

Dusan Schreiber

2016-01-01

Full Text Available Globalization of the economy and the need to achieve competitiveness drive organizations to invest in technology and in innovation, in order to find solutions that will provide advantages in an ever-more competitive market. The conflict between dwindling natural resources and the demand for economic growth has created a growing need to find means for making environmental conservation compatible with economic growth. The objective of this study is to contribute to the debate by analyzing the innovations implemented by chemical companies in the Sinos Valley region, Rio Grande do Sul, Brazil, and by identifying the motivations that drive them to develop environmental technologies. The study is exploratory and descriptive, with a quantitative data collection component in the form of a survey sent to all chemical companies in the Sinos Valley region, listed in a local business association database. The study results indicate that development of innovations is predominantly of an incremental nature and that novelty is generally restricted to the new-for-firm level. The environmental technologies implemented are generally designed to prevent or remedy environmental damage and are primarily motivated by the need to comply with environmental standards and legislation.

Identifying populations sensitive to environmental chemicals by simulating toxicokinetic variability.

Science.gov (United States)

Ring, Caroline L; Pearce, Robert G; Setzer, R Woodrow; Wetmore, Barbara A; Wambaugh, John F

2017-09-01

The thousands of chemicals present in the environment (USGAO, 2013) must be triaged to identify priority chemicals for human health risk research. Most chemicals have little of the toxicokinetic (TK) data that are necessary for relating exposures to tissue concentrations that are believed to be toxic. Ongoing efforts have collected limited, in vitro TK data for a few hundred chemicals. These data have been combined with biomonitoring data to estimate an approximate margin between potential hazard and exposure. The most "at risk" 95th percentile of adults have been identified from simulated populations that are generated either using standard "average" adult human parameters or very specific cohorts such as Northern Europeans. To better reflect the modern U.S. population, we developed a population simulation using physiologies based on distributions of demographic and anthropometric quantities from the most recent U.S. Centers for Disease Control and Prevention National Health and Nutrition Examination Survey (NHANES) data. This allowed incorporation of inter-individual variability, including variability across relevant demographic subgroups. Variability was analyzed with a Monte Carlo approach that accounted for the correlation structure in physiological parameters. To identify portions of the U.S. population that are more at risk for specific chemicals, physiologic variability was incorporated within an open-source high-throughput (HT) TK modeling framework. We prioritized 50 chemicals based on estimates of both potential hazard and exposure. Potential hazard was estimated from in vitro HT screening assays (i.e., the Tox21 and ToxCast programs). Bioactive in vitro concentrations were extrapolated to doses that produce equivalent concentrations in body tissues using a reverse dosimetry approach in which generic TK models are parameterized with: 1) chemical-specific parameters derived from in vitro measurements and predicted from chemical structure; and 2) with

Power generation from chemically cleaned coals: do environmental benefits of firing cleaner coal outweigh environmental burden of cleaning?

DEFF Research Database (Denmark)

Ryberg, Morten W.; Owsianiak, Mikolaj; Laurent, Alexis

2015-01-01

Power generation from high-ash coals is a niche technology for power generation, but coal cleaning is deemed necessary to avoid problems associated with low combustion efficiencies and to minimize environmental burdens associated with emissions of pollutants originating from ash. Here, chemical...... beneficiation of coals using acid and alkali–acid leaching procedures is evaluated as a potential coal cleaning technology employing life cycle assessment (LCA). Taking into account the environmental benefits from firing cleaner coal in pulverized coal power plants and the environmental burden of the cleaning...... itself, it is demonstrated that for a wide range of cleaning procedures and types of coal, chemical cleaning generally performs worse than combustion of the raw coals and physical cleaning using dense medium separation. These findings apply for many relevant impact categories, including climate change...

WAR DSS: A DECISION SUPPORT SYSTEM FOR ENVIRONMENTALLY CONSCIOUS CHEMICAL PROCESS DESIGN

Science.gov (United States)

The second generation of the Waste Reduction (WAR) Algorithm is constructed as a decision support system (DSS) in the design of chemical manufacturing facilities. The WAR DSS is a software tool that can help reduce the potential environmental impacts (PEIs) of industrial chemical...

Improvements to enforcement of multilateral environmental agreements to control international shipments of chemicals and wastes.

Science.gov (United States)

Liu, Ning; Somboon, Vira; Wun'gaeo, Surichai; Middleton, Carl; Tingsabadh, Charit; Limjirakan, Sangchan

2016-06-01

Illegal trade in hazardous waste and harmful chemicals has caused severe damage on human health and the environment, and brought big challenges to countries to meet their commitments to related multilateral environmental agreements. Synergy-building, like organising law enforcement operations, is critical to address illegal trade in waste and chemicals, and further improve the effectiveness of environmental enforcement. This article discusses how and why law enforcement operations can help countries to implement chemical and waste-related multilateral environmental agreements in a more efficient and effective way. The research explores key barriers and factors for organising law enforcement operations, and recommends methods to improve law enforcement operations to address illegal trade in hazardous waste and harmful chemicals. © The Author(s) 2016.

In Silico Prediction of Toxicokinetic Parameters for Environmentally Relevant Chemicals for Risk-Based Prioritization

Science.gov (United States)

Toxicokinetic (TK) models can address an important component of chemical risk assessments by helping bridge the gap between chemical exposure and measured toxicity endpoints. The metabolic clearance rate (CLint) and fraction of a chemical unbound by plasma proteins (Fub) are crit...

In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods.

Science.gov (United States)

Cheng, Feixiong; Shen, Jie; Yu, Yue; Li, Weihua; Liu, Guixia; Lee, Philip W; Tang, Yun

2011-03-01

There is an increasing need for the rapid safety assessment of chemicals by both industries and regulatory agencies throughout the world. In silico techniques are practical alternatives in the environmental hazard assessment. It is especially true to address the persistence, bioaccumulative and toxicity potentials of organic chemicals. Tetrahymena pyriformis toxicity is often used as a toxic endpoint. In this study, 1571 diverse unique chemicals were collected from the literature and composed of the largest diverse data set for T. pyriformis toxicity. Classification predictive models of T. pyriformis toxicity were developed by substructure pattern recognition and different machine learning methods, including support vector machine (SVM), C4.5 decision tree, k-nearest neighbors and random forest. The results of a 5-fold cross-validation showed that the SVM method performed better than other algorithms. The overall predictive accuracies of the SVM classification model with radial basis functions kernel was 92.2% for the 5-fold cross-validation and 92.6% for the external validation set, respectively. Furthermore, several representative substructure patterns for characterizing T. pyriformis toxicity were also identified via the information gain analysis methods. Copyright © 2010 Elsevier Ltd. All rights reserved.

Evaluation of environmental impacts during chemical mechanical polishing (CMP) for sustainable manufacturing

Energy Technology Data Exchange (ETDEWEB)

Lee, Hyun Seop; Park, Sun Joon; Jeong, Hae Do [Pusan National University, Busan (Korea, Republic of)

2013-02-15

Reducing energy consumption has become a critical issue in manufacturing. The semiconductor industry in particular is confronted with environmental regulations on pollution associated with electric energy, chemical, and ultrapure water (UPW) consumptions. This paper presents the results of an evaluation of the environmental impacts during chemical mechanical polishing (CMP), a key process for planarization of dielectrics and metal films in ultra-large-scale integrated circuits. The steps in the CMP process are idling, conditioning, wetting, wafer loading/unloading, head dropping, polishing, and rinsing. The electric energy, CMP slurry, and UPW consumptions associated with the process and their impacts on global warming are evaluated from an environmental standpoint. The estimates of electric energy, slurry, and UPW consumptions as well as the associated greenhouse gas emissions presented in this paper will provide a technical aid for reducing the environmental burden associated with electricity consumption during the CMP process.

Climate-based archetypes for the environmental fate assessment of chemicals.

Science.gov (United States)

Ciuffo, Biagio; Sala, Serenella

2013-11-15

Emissions of chemicals have been on the rise for years, and their impacts are greatly influenced by spatial differentiation. Chemicals are usually emitted locally but their impact can be felt both locally and globally, due to their chemical properties and persistence. The variability of environmental parameters in the emission compartment may affect the chemicals' fate and the exposure at different orders of magnitude. The assessment of the environmental fate of chemicals and the inherent spatial differentiation requires the use of multimedia models at various levels of complexity (from a simple box model to complex computational and high-spatial-resolution models). The objective of these models is to support ecological and human health risk assessment, by reducing the uncertainty of chemical impact assessments. The parameterisation of spatially resolved multimedia models is usually based on scenarios of evaluative environments, or on geographical resolutions related to administrative boundaries (e.g. countries/continents) or landscape areas (e.g. watersheds, eco-regions). The choice of the most appropriate scale and scenario is important from a management perspective, as a balance should be reached between a simplified approach and computationally intensive multimedia models. In this paper, which aims to go beyond the more traditional approach based on scale/resolution (cell, country, and basin), we propose and assess climate-based archetypes for the impact assessment of chemicals released in air. We define the archetypes based on the main drivers of spatial variability, which we systematically identify by adopting global sensitivity analysis techniques. A case study that uses the high resolution multimedia model MAPPE (Multimedia Assessment of Pollutant Pathways in the Environment) is presented. Results of the analysis showed that suitable archetypes should be both climate- and chemical-specific, as different chemicals (or groups of them) have different traits

The U.S. National Health and Nutrition Examination Survey and human exposure to environmental chemicals.

Science.gov (United States)

Calafat, Antonia M

2012-02-01

Researchers are increasingly interested in using human biomonitoring - the measurement of chemicals, their metabolites or specific reaction products in biological specimens/body fluids - for investigating exposure to environmental chemicals. General population human biomonitoring programs are useful for investigating human exposure to environmental chemicals and an important tool for integrating environment and health. One of these programs, the National Health and Nutrition Examination Survey (NHANES), conducted in the United States is designed to collect data on the health and nutritional status of the noninstitutionalized, civilian U.S. population. NHANES includes a physical examination, collecting a detailed medical history, and collecting biological specimens (i.e., blood and urine). These biological specimens can be used to assess exposure to environmental chemicals. NHANES human biomonitoring data can be used to establish reference ranges for selected chemicals, provide exposure data for risk assessment, and monitor exposure trends. Published by Elsevier GmbH.

Environmental high resolution electron microscopy and applications to chemical science

OpenAIRE

Boyes, Edward; Gai, Pratibha

2017-01-01

An environmental cell high resolution electron microscope (EHREM) has been developed for in situ studies of dynamic chemical reactions on the atomic scale. It allows access to metastable intermediate phases of catalysts and to sequences of reversible microstructural and chemical development associated with the activation, deactivation and poisoning of a catalyst. Materials transported through air can be restored or recreated and samples damaged, e.g. by dehydration, by the usual vacuum enviro...

Environmental Chemical Exposures and Autism Spectrum Disorders: A Review of the Epidemiological Evidence

Science.gov (United States)

Kalkbrenner, Amy E.; Schmidt, Rebecca J.; Penlesky, Annie C.

2016-01-01

In the past decade, the number of epidemiological publications addressing environmental chemical exposures and autism has grown tremendously. These studies are important because it is now understood that environmental factors play a larger role in causing autism than previously thought and because they address modifiable risk factors that may open up avenues for the primary prevention of the disability associated with autism. In this review, we covered studies of autism and estimates of exposure to tobacco, air pollutants, volatile organic compounds and solvents, metals (from air, occupation, diet, dental amalgams, and thimerosal-containing vaccines), pesticides, and organic endocrine-disrupting compounds such as flame retardants, non-stick chemicals, phthalates, and bisphenol A. We included studies that had individual-level data on autism, exposure measures pertaining to pregnancy or the 1st year of life, valid comparison groups, control for confounders, and adequate sample sizes. Despite the inherent error in the measurement of many of these environmental exposures, which is likely to attenuate observed associations, some environmental exposures showed associations with autism, especially traffic-related air pollutants, some metals, and several pesticides, with suggestive trends for some volatile organic compounds (e.g., methylene chloride, trichloroethylene, and styrene) and phthalates. Whether any of these play a causal role requires further study. Given the limited scope of these publications, other environmental chemicals cannot be ruled out, but have not yet been adequately studied. Future research that addresses these and additional environmental chemicals, including their most common routes of exposures, with accurate exposure measurement pertaining to several developmental windows, is essential to guide efforts for the prevention of the neurodevelopmental damage that manifests in autism symptoms. PMID:25199954

Environmental Chemical Assessment in Clinical Practice: Unveiling the Elephant in the Room

Directory of Open Access Journals (Sweden)

Nicole Bijlsma

2016-02-01

Full Text Available A growing body of evidence suggests chemicals present in air, water, soil, food, building materials and household products are toxicants that contribute to the many chronic diseases typically seen in routine medical practice. Yet, despite calls from numerous organisations to provide clinicians with more training and awareness in environmental health, there are multiple barriers to the clinical assessment of toxic environmental exposures. Recent developments in the fields of systems biology, innovative breakthroughs in biomedical research encompassing the “-omics” fields, and advances in mobile sensing, peer-to-peer networks and big data, provide tools that future clinicians can use to assess environmental chemical exposures in their patients. There is also a need for concerted action at all levels, including actions by individual patients, clinicians, medical educators, regulators, government and non-government organisations, corporations and the wider civil society, to understand the “exposome” and minimise the extent of toxic exposures on current and future generations. Clinical environmental chemical risk assessment may provide a bridge between multiple disciplines that uses new technologies to herald in a new era in personalised medicine that unites clinicians, patients and civil society in the quest to understand and master the links between the environment and human health.

Mercapturic acids as biomarkers of exposure to electrophilic chemicals: applications to environmental and industrial chemicals.

NARCIS (Netherlands)

de Rooij, B.M.; Commandeur, J.N.M.; Vermeulen, N.P.E.

1998-01-01

The use of mercapturic acids (N-acetyl-L-cysteine S-conjugates, MAs) in the biological monitoring of human exposure to environmental and industrial chemicals is receiving more and more attention. Mercapturic acids (MAs) are formed from glutathione (GSH) S-conjugates via the MA-pathway. Although this

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

The Matthew effect in environmental science publication: a bibliometric analysis of chemical substances in journal articles.

Science.gov (United States)

Grandjean, Philippe; Eriksen, Mette L; Ellegaard, Ole; Wallin, Johan A

2011-11-10

While environmental research addresses scientific questions of possible societal relevance, it is unclear to what degree research focuses on environmental chemicals in need of documentation for risk assessment purposes. In a bibliometric analysis, we used SciFinder to extract Chemical Abstract Service (CAS) numbers for chemicals addressed by publications in the 78 major environmental science journals during 2000-2009. The Web of Science was used to conduct title searches to determine long-term trends for prominent substances and substances considered in need of research attention. The 119,636 journal articles found had 760,056 CAS number links during 2000-2009. The top-20 environmental chemicals consisted of metals, (chlorinated) biphenyls, polyaromatic hydrocarbons, benzene, and ethanol and contributed 12% toward the total number of links- Each of the top-20 substances was covered by 2,000-10,000 articles during the decade. The numbers for the 10-year period were similar to the total numbers of pre-2000 articles on the same chemicals. However, substances considered a high priority from a regulatory viewpoint, due to lack of documentation, showed very low publication rates. The persistence in the scientific literature of the top-20 chemicals was only weakly related to their publication in journals with a high impact factor, but some substances achieved high citation rates. The persistence of some environmental chemicals in the scientific literature may be due to a 'Matthew' principle of maintaining prominence for the very reason of having been well researched. Such bias detracts from the societal needs for documentation on less well known environmental hazards, and it may also impact negatively on the potentials for innovation and discovery in research.

Predicting Formation Damage in Aquifer Thermal Energy Storage Systems Utilizing a Coupled Hydraulic-Thermal-Chemical Reservoir Model

Science.gov (United States)

Müller, Daniel; Regenspurg, Simona; Milsch, Harald; Blöcher, Guido; Kranz, Stefan; Saadat, Ali

2014-05-01

In aquifer thermal energy storage (ATES) systems, large amounts of energy can be stored by injecting hot water into deep or intermediate aquifers. In a seasonal production-injection cycle, water is circulated through a system comprising the porous aquifer, a production well, a heat exchanger and an injection well. This process involves large temperature and pressure differences, which shift chemical equilibria and introduce or amplify mechanical processes. Rock-fluid interaction such as dissolution and precipitation or migration and deposition of fine particles will affect the hydraulic properties of the porous medium and may lead to irreversible formation damage. In consequence, these processes determine the long-term performance of the ATES system and need to be predicted to ensure the reliability of the system. However, high temperature and pressure gradients and dynamic feedback cycles pose challenges on predicting the influence of the relevant processes. Within this study, a reservoir model comprising a coupled hydraulic-thermal-chemical simulation was developed based on an ATES demonstration project located in the city of Berlin, Germany. The structural model was created with Petrel, based on data available from seismic cross-sections and wellbores. The reservoir simulation was realized by combining the capabilities of multiple simulation tools. For the reactive transport model, COMSOL Multiphysics (hydraulic-thermal) and PHREEQC (chemical) were combined using the novel interface COMSOL_PHREEQC, developed by Wissmeier & Barry (2011). It provides a MATLAB-based coupling interface between both programs. Compared to using COMSOL's built-in reactive transport simulator, PHREEQC additionally calculates adsorption and reaction kinetics and allows the selection of different activity coefficient models in the database. The presented simulation tool will be able to predict the most important aspects of hydraulic, thermal and chemical transport processes relevant to

Environmental impact of industrial sludge stabilization/solidification products: chemical or ecotoxicological hazard evaluation?

Science.gov (United States)

Silva, Marcos A R; Testolin, Renan C; Godinho-Castro, Alcione P; Corrêa, Albertina X R; Radetski, Claudemir M

2011-09-15

Nowadays, the classification of industrial solid wastes is not based on risk analysis, thus the aim of this study was to compare the toxicity classifications based on the chemical and ecotoxicological characterization of four industrial sludges submitted to a two-step stabilization/solidification (S/S) processes. To classify S/S products as hazardous or non-hazardous, values cited in Brazilian chemical waste regulations were adopted and compared to the results obtained with a battery of biotests (bacteria, alga and daphnids) which were carried out with soluble and leaching fractions. In some cases the hazardous potential of industrial sludge was underestimated, since the S/S products obtained from the metal-mechanics and automotive sludges were chemically classified as non-hazardous (but non-inert) when the ecotoxicity tests showed toxicity values for leaching and soluble fractions. In other cases, the environmental impact was overestimated, since the S/S products of the textile sludges were chemically classified as non-inert (but non-hazardous) while ecotoxicity tests did not reveal any effects on bacteria, daphnids and algae. From the results of the chemical and ecotoxicological analyses we concluded that: (i) current regulations related to solid waste classification based on leachability and solubility tests do not ensure reliable results with respect to environmental protection; (ii) the two-step process was very effective in terms of metal immobilization, even at higher metal-concentrations. Considering that S/S products will be subject to environmental conditions, it is of great interest to test the ecotoxicity potential of the contaminants release from these products with a view to avoiding environmental impact given the unreliability of ecotoxicological estimations originating from chemical analysis. Copyright © 2011 Elsevier B.V. All rights reserved.

The UKC2 regional coupled environmental prediction system

Science.gov (United States)

Lewis, Huw W.; Castillo Sanchez, Juan Manuel; Graham, Jennifer; Saulter, Andrew; Bornemann, Jorge; Arnold, Alex; Fallmann, Joachim; Harris, Chris; Pearson, David; Ramsdale, Steven; Martínez-de la Torre, Alberto; Bricheno, Lucy; Blyth, Eleanor; Bell, Victoria A.; Davies, Helen; Marthews, Toby R.; O'Neill, Clare; Rumbold, Heather; O'Dea, Enda; Brereton, Ashley; Guihou, Karen; Hines, Adrian; Butenschon, Momme; Dadson, Simon J.; Palmer, Tamzin; Holt, Jason; Reynard, Nick; Best, Martin; Edwards, John; Siddorn, John

2018-01-01

It is hypothesized that more accurate prediction and warning of natural hazards, such as of the impacts of severe weather mediated through various components of the environment, require a more integrated Earth System approach to forecasting. This hypothesis can be explored using regional coupled prediction systems, in which the known interactions and feedbacks between different physical and biogeochemical components of the environment across sky, sea and land can be simulated. Such systems are becoming increasingly common research tools. This paper describes the development of the UKC2 regional coupled research system, which has been delivered under the UK Environmental Prediction Prototype project. This provides the first implementation of an atmosphere-land-ocean-wave modelling system focussed on the United Kingdom and surrounding seas at km-scale resolution. The UKC2 coupled system incorporates models of the atmosphere (Met Office Unified Model), land surface with river routing (JULES), shelf-sea ocean (NEMO) and ocean waves (WAVEWATCH III). These components are coupled, via OASIS3-MCT libraries, at unprecedentedly high resolution across the UK within a north-western European regional domain. A research framework has been established to explore the representation of feedback processes in coupled and uncoupled modes, providing a new research tool for UK environmental science. This paper documents the technical design and implementation of UKC2, along with the associated evaluation framework. An analysis of new results comparing the output of the coupled UKC2 system with relevant forced control simulations for six contrasting case studies of 5-day duration is presented. Results demonstrate that performance can be achieved with the UKC2 system that is at least comparable to its component control simulations. For some cases, improvements in air temperature, sea surface temperature, wind speed, significant wave height and mean wave period highlight the potential

The UKC2 regional coupled environmental prediction system

Directory of Open Access Journals (Sweden)

H. W. Lewis

2018-01-01

Full Text Available It is hypothesized that more accurate prediction and warning of natural hazards, such as of the impacts of severe weather mediated through various components of the environment, require a more integrated Earth System approach to forecasting. This hypothesis can be explored using regional coupled prediction systems, in which the known interactions and feedbacks between different physical and biogeochemical components of the environment across sky, sea and land can be simulated. Such systems are becoming increasingly common research tools. This paper describes the development of the UKC2 regional coupled research system, which has been delivered under the UK Environmental Prediction Prototype project. This provides the first implementation of an atmosphere–land–ocean–wave modelling system focussed on the United Kingdom and surrounding seas at km-scale resolution. The UKC2 coupled system incorporates models of the atmosphere (Met Office Unified Model, land surface with river routing (JULES, shelf-sea ocean (NEMO and ocean waves (WAVEWATCH III. These components are coupled, via OASIS3-MCT libraries, at unprecedentedly high resolution across the UK within a north-western European regional domain. A research framework has been established to explore the representation of feedback processes in coupled and uncoupled modes, providing a new research tool for UK environmental science. This paper documents the technical design and implementation of UKC2, along with the associated evaluation framework. An analysis of new results comparing the output of the coupled UKC2 system with relevant forced control simulations for six contrasting case studies of 5-day duration is presented. Results demonstrate that performance can be achieved with the UKC2 system that is at least comparable to its component control simulations. For some cases, improvements in air temperature, sea surface temperature, wind speed, significant wave height and mean wave period

An Extended Chemical Plant Environmental Protection Game on Addressing Uncertainties of Human Adversaries

Science.gov (United States)

Wang, Rongxiao; Chen, Feiran; Wang, Yiping; Qiu, Xiaogang

2018-01-01

Chemical production activities in industrial districts pose great threats to the surrounding atmospheric environment and human health. Therefore, developing appropriate and intelligent pollution controlling strategies for the management team to monitor chemical production processes is significantly essential in a chemical industrial district. The literature shows that playing a chemical plant environmental protection (CPEP) game can force the chemical plants to be more compliant with environmental protection authorities and reduce the potential risks of hazardous gas dispersion accidents. However, results of the current literature strictly rely on several perfect assumptions which rarely hold in real-world domains, especially when dealing with human adversaries. To address bounded rationality and limited observability in human cognition, the CPEP game is extended to generate robust schedules of inspection resources for inspection agencies. The present paper is innovative on the following contributions: (i) The CPEP model is extended by taking observation frequency and observation cost of adversaries into account, and thus better reflects the industrial reality; (ii) Uncertainties such as attackers with bounded rationality, attackers with limited observation and incomplete information (i.e., the attacker’s parameters) are integrated into the extended CPEP model; (iii) Learning curve theory is employed to determine the attacker’s observability in the game solver. Results in the case study imply that this work improves the decision-making process for environmental protection authorities in practical fields by bringing more rewards to the inspection agencies and by acquiring more compliance from chemical plants. PMID:29584679

An Extended Chemical Plant Environmental Protection Game on Addressing Uncertainties of Human Adversaries.

Science.gov (United States)

Zhu, Zhengqiu; Chen, Bin; Qiu, Sihang; Wang, Rongxiao; Chen, Feiran; Wang, Yiping; Qiu, Xiaogang

2018-03-27

Chemical production activities in industrial districts pose great threats to the surrounding atmospheric environment and human health. Therefore, developing appropriate and intelligent pollution controlling strategies for the management team to monitor chemical production processes is significantly essential in a chemical industrial district. The literature shows that playing a chemical plant environmental protection (CPEP) game can force the chemical plants to be more compliant with environmental protection authorities and reduce the potential risks of hazardous gas dispersion accidents. However, results of the current literature strictly rely on several perfect assumptions which rarely hold in real-world domains, especially when dealing with human adversaries. To address bounded rationality and limited observability in human cognition, the CPEP game is extended to generate robust schedules of inspection resources for inspection agencies. The present paper is innovative on the following contributions: (i) The CPEP model is extended by taking observation frequency and observation cost of adversaries into account, and thus better reflects the industrial reality; (ii) Uncertainties such as attackers with bounded rationality, attackers with limited observation and incomplete information (i.e., the attacker's parameters) are integrated into the extended CPEP model; (iii) Learning curve theory is employed to determine the attacker's observability in the game solver. Results in the case study imply that this work improves the decision-making process for environmental protection authorities in practical fields by bringing more rewards to the inspection agencies and by acquiring more compliance from chemical plants.

An Extended Chemical Plant Environmental Protection Game on Addressing Uncertainties of Human Adversaries

Directory of Open Access Journals (Sweden)

Zhengqiu Zhu

2018-03-01

Full Text Available Chemical production activities in industrial districts pose great threats to the surrounding atmospheric environment and human health. Therefore, developing appropriate and intelligent pollution controlling strategies for the management team to monitor chemical production processes is significantly essential in a chemical industrial district. The literature shows that playing a chemical plant environmental protection (CPEP game can force the chemical plants to be more compliant with environmental protection authorities and reduce the potential risks of hazardous gas dispersion accidents. However, results of the current literature strictly rely on several perfect assumptions which rarely hold in real-world domains, especially when dealing with human adversaries. To address bounded rationality and limited observability in human cognition, the CPEP game is extended to generate robust schedules of inspection resources for inspection agencies. The present paper is innovative on the following contributions: (i The CPEP model is extended by taking observation frequency and observation cost of adversaries into account, and thus better reflects the industrial reality; (ii Uncertainties such as attackers with bounded rationality, attackers with limited observation and incomplete information (i.e., the attacker’s parameters are integrated into the extended CPEP model; (iii Learning curve theory is employed to determine the attacker’s observability in the game solver. Results in the case study imply that this work improves the decision-making process for environmental protection authorities in practical fields by bringing more rewards to the inspection agencies and by acquiring more compliance from chemical plants.

Prediction of rodent carcinogenic potential of naturally occurring chemicals in the human diet using high-throughput QSAR predictive modeling

International Nuclear Information System (INIS)

Valerio, Luis G.; Arvidson, Kirk B.; Chanderbhan, Ronald F.; Contrera, Joseph F.

2007-01-01

Consistent with the U.S. Food and Drug Administration (FDA) Critical Path Initiative, predictive toxicology software programs employing quantitative structure-activity relationship (QSAR) models are currently under evaluation for regulatory risk assessment and scientific decision support for highly sensitive endpoints such as carcinogenicity, mutagenicity and reproductive toxicity. At the FDA's Center for Food Safety and Applied Nutrition's Office of Food Additive Safety and the Center for Drug Evaluation and Research's Informatics and Computational Safety Analysis Staff (ICSAS), the use of computational SAR tools for both qualitative and quantitative risk assessment applications are being developed and evaluated. One tool of current interest is MDL-QSAR predictive discriminant analysis modeling of rodent carcinogenicity, which has been previously evaluated for pharmaceutical applications by the FDA ICSAS. The study described in this paper aims to evaluate the utility of this software to estimate the carcinogenic potential of small, organic, naturally occurring chemicals found in the human diet. In addition, a group of 19 known synthetic dietary constituents that were positive in rodent carcinogenicity studies served as a control group. In the test group of naturally occurring chemicals, 101 were found to be suitable for predictive modeling using this software's discriminant analysis modeling approach. Predictions performed on these compounds were compared to published experimental evidence of each compound's carcinogenic potential. Experimental evidence included relevant toxicological studies such as rodent cancer bioassays, rodent anti-carcinogenicity studies, genotoxic studies, and the presence of chemical structural alerts. Statistical indices of predictive performance were calculated to assess the utility of the predictive modeling method. Results revealed good predictive performance using this software's rodent carcinogenicity module of over 1200 chemicals

Predicting the Chemical composition of herbaceous legumes using ...

African Journals Online (AJOL)

Predicting the Chemical composition of herbaceous legumes using Near Infrared Reflectance Spectroscopy. J F Mupangwa, N Berardo, N T Ngongoni, J H Topps, H Hamudikuwanda, M Ordoardi. Abstract. (Journal of Applied Science in Southern Africa: 2000 6(2): 107-114). http://dx.doi.org/10.4314/jassa.v6i2.16844.

Chemical Fingerprinting of Materials Developed Due To Environmental Issues

Science.gov (United States)

Smith, Doris A.; McCool, A. (Technical Monitor)

2000-01-01

This paper presents viewgraphs on chemical fingerprinting of materials developed due to environmental issues. Some of the topics include: 1) Aerospace Materials; 2) Building Blocks of Capabilities; 3) Spectroscopic Techniques; 4) Chromatographic Techniques; 5) Factors that Determine Fingerprinting Approach; and 6) Fingerprinting: Combination of instrumental analysis methods that diagnostically characterize a material.

Calculation of the disease burden associated with environmental chemical exposures

DEFF Research Database (Denmark)

Grandjean, Philippe; Bellanger, Martine

2017-01-01

neurotoxicants, air pollution, and endocrine disrupting chemicals, where sufficient data were available to determine dose-dependent adverse effects. Environmental exposure information allowed cost estimates for the U.S. and the EU, for OECD countries, though less comprehensive for industrializing countries...

Molecular building blocks and their architecture in biologically/environmentally compatible soft matter chemical machinery.

Science.gov (United States)

Toyota, Taro; Banno, Taisuke; Nitta, Sachiko; Takinoue, Masahiro; Nomoto, Tomonori; Natsume, Yuno; Matsumura, Shuichi; Fujinami, Masanori

2014-01-01

This review briefly summarizes recent developments in the construction of biologically/environmentally compatible chemical machinery composed of soft matter. Since environmental and living systems are open systems, chemical machinery must continuously fulfill its functions not only through the influx and generation of molecules but also via the degradation and dissipation of molecules. If the degradation or dissipation of soft matter molecular building blocks and biomaterial molecules/polymers can be achieved, soft matter particles composed of them can be used to realize chemical machinery such as selfpropelled droplets, drug delivery carriers, tissue regeneration scaffolds, protocell models, cell-/tissuemarkers, and molecular computing systems.

Use of computer-assisted prediction of toxic effects of chemical substances

International Nuclear Information System (INIS)

Simon-Hettich, Brigitte; Rothfuss, Andreas; Steger-Hartmann, Thomas

2006-01-01

The current revision of the European policy for the evaluation of chemicals (REACH) has lead to a controversy with regard to the need of additional animal safety testing. To avoid increases in animal testing but also to save time and resources, alternative in silico or in vitro tests for the assessment of toxic effects of chemicals are advocated. The draft of the original document issued in 29th October 2003 by the European Commission foresees the use of alternative methods but does not give further specification on which methods should be used. Computer-assisted prediction models, so-called predictive tools, besides in vitro models, will likely play an essential role in the proposed repertoire of 'alternative methods'. The current discussion has urged the Advisory Committee of the German Toxicology Society to present its position on the use of predictive tools in toxicology. Acceptable prediction models already exist for those toxicological endpoints which are based on well-understood mechanism, such as mutagenicity and skin sensitization, whereas mechanistically more complex endpoints such as acute, chronic or organ toxicities currently cannot be satisfactorily predicted. A potential strategy to assess such complex toxicities will lie in their dissection into models for the different steps or pathways leading to the final endpoint. Integration of these models should result in a higher predictivity. Despite these limitations, computer-assisted prediction tools already today play a complementary role for the assessment of chemicals for which no data is available or for which toxicological testing is impractical due to the lack of availability of sufficient compounds for testing. Furthermore, predictive tools offer support in the screening and the subsequent prioritization of compound for further toxicological testing, as expected within the scope of the European REACH program. This program will also lead to the collection of high-quality data which will broaden the

Prediction of novel synthetic pathways for the production of desired chemicals

Directory of Open Access Journals (Sweden)

Park Jin

2010-03-01

Full Text Available Abstract Background There have been several methods developed for the prediction of synthetic metabolic pathways leading to the production of desired chemicals. In these approaches, novel pathways were predicted based on chemical structure changes, enzymatic information, and/or reaction mechanisms, but the approaches generating a huge number of predicted results are difficult to be applied to real experiments. Also, some of these methods focus on specific pathways, and thus are limited to expansion to the whole metabolism. Results In the present study, we propose a system framework employing a retrosynthesis model with a prioritization scoring algorithm. This new strategy allows deducing the novel promising pathways for the synthesis of a desired chemical together with information on enzymes involved based on structural changes and reaction mechanisms present in the system database. The prioritization scoring algorithm employing Tanimoto coefficient and group contribution method allows examination of structurally qualified pathways to recognize which pathway is more appropriate. In addition, new concepts of binding site covalence, estimation of pathway distance and organism specificity were taken into account to identify the best synthetic pathway. Parameters of these factors can be evolutionarily optimized when a newly proven synthetic pathway is registered. As the proofs of concept, the novel synthetic pathways for the production of isobutanol, 3-hydroxypropionate, and butyryl-CoA were predicted. The prediction shows a high reliability, in which experimentally verified synthetic pathways were listed within the top 0.089% of the identified pathway candidates. Conclusions It is expected that the system framework developed in this study would be useful for the in silico design of novel metabolic pathways to be employed for the efficient production of chemicals, fuels and materials.

Biomarkers of DNA and cytogenetic damages induced by environmental chemicals or radiation

International Nuclear Information System (INIS)

1999-01-01

This paper presents and discusses results from the studies on various biomarkers of the DNA and cytogenetic damages induced by environmental chemicals or radiation. Results of the biomonitoring studies have shown that particularly in the condition of Poland, health hazard from radiation exposure is overestimated in contradistinction to the environmental hazard

ICPP [Idaho Chemical Processing Plant] environmental monitoring report, CY-1988

International Nuclear Information System (INIS)

Krivanek, K.R.

1989-08-01

Summarized in this report are the data collected through Environmental Monitoring programs conducted at the Idaho Chemical Processing Plant (ICPP) by the Environmental Engineering (EE) Section of the Nuclear and Industrial Safety (N and IS) Department. The ICPP is responsible for complying with all applicable Federal, State, Local and DOE Rules, Regulations and Orders. Radiological effluent and emissions are regulated by the DOE. The Environmental Protection Agency (EPA) regulates all nonradiological waste resulting from the ICPP operations including all airborne, liquid, and solid waste. The EE subsection completed a Quality Assurance (QA) Plan for Environmental Monitoring activities during the third quarter of 1986. QA activities have resulted in the ICPP's implementation of the Environmental Protection Agency rules and guidelines pertaining to the collection, analyses, and reporting of environmentally related samples. Where no approved methods for analyses existed for radionuclides, currently used methods were submitted for the EPA approval. 33 figs., 14 tabs

Predicting chemical environments of bacteria from receptor signaling.

Directory of Open Access Journals (Sweden)

Diana Clausznitzer

2014-10-01

Full Text Available Sensory systems have evolved to respond to input stimuli of certain statistical properties, and to reliably transmit this information through biochemical pathways. Hence, for an experimentally well-characterized sensory system, one ought to be able to extract valuable information about the statistics of the stimuli. Based on dose-response curves from in vivo fluorescence resonance energy transfer (FRET experiments of the bacterial chemotaxis sensory system, we predict the chemical gradients chemotactic Escherichia coli cells typically encounter in their natural environment. To predict average gradients cells experience, we revaluate the phenomenological Weber's law and its generalizations to the Weber-Fechner law and fold-change detection. To obtain full distributions of gradients we use information theory and simulations, considering limitations of information transmission from both cell-external and internal noise. We identify broad distributions of exponential gradients, which lead to log-normal stimuli and maximal drift velocity. Our results thus provide a first step towards deciphering the chemical nature of complex, experimentally inaccessible cellular microenvironments, such as the human intestine.

The Matthew effect in environmental science publication: A bibliometric analysis of chemical substances in journal articles

Directory of Open Access Journals (Sweden)

Grandjean Philippe

2011-11-01

Full Text Available Abstract Background While environmental research addresses scientific questions of possible societal relevance, it is unclear to what degree research focuses on environmental chemicals in need of documentation for risk assessment purposes. Methods In a bibliometric analysis, we used SciFinder to extract Chemical Abstract Service (CAS numbers for chemicals addressed by publications in the 78 major environmental science journals during 2000-2009. The Web of Science was used to conduct title searches to determine long-term trends for prominent substances and substances considered in need of research attention. Results The 119,636 journal articles found had 760,056 CAS number links during 2000-2009. The top-20 environmental chemicals consisted of metals, (chlorinated biphenyls, polyaromatic hydrocarbons, benzene, and ethanol and contributed 12% toward the total number of links- Each of the top-20 substances was covered by 2,000-10,000 articles during the decade. The numbers for the 10-year period were similar to the total numbers of pre-2000 articles on the same chemicals. However, substances considered a high priority from a regulatory viewpoint, due to lack of documentation, showed very low publication rates. The persistence in the scientific literature of the top-20 chemicals was only weakly related to their publication in journals with a high impact factor, but some substances achieved high citation rates. Conclusions The persistence of some environmental chemicals in the scientific literature may be due to a 'Matthew' principle of maintaining prominence for the very reason of having been well researched. Such bias detracts from the societal needs for documentation on less well known environmental hazards, and it may also impact negatively on the potentials for innovation and discovery in research.

Endocrine-Disrupting Chemicals and Oil and Natural Gas Operations: Potential Environmental Contamination and Recommendations to Assess Complex Environmental Mixtures.

Science.gov (United States)

Kassotis, Christopher D; Tillitt, Donald E; Lin, Chung-Ho; McElroy, Jane A; Nagel, Susan C

2016-03-01

Hydraulic fracturing technologies, developed over the last 65 years, have only recently been combined with horizontal drilling to unlock oil and gas reserves previously deemed inaccessible. Although these technologies have dramatically increased domestic oil and natural gas production, they have also raised concerns for the potential contamination of local water supplies with the approximately 1,000 chemicals that are used throughout the process, including many known or suspected endocrine-disrupting chemicals. We discuss the need for an endocrine component to health assessments for drilling-dense regions in the context of hormonal and antihormonal activities for chemicals used. We discuss the literature on a) surface and groundwater contamination by oil and gas extraction operations, and b) potential human exposure, particularly in the context of the total hormonal and antihormonal activities present in surface and groundwater from natural and anthropogenic sources; we also discuss initial analytical results and critical knowledge gaps. In light of the potential for environmental release of oil and gas chemicals that can disrupt hormone receptor systems, we recommend methods for assessing complex hormonally active environmental mixtures. We describe a need for an endocrine-centric component for overall health assessments and provide information supporting the idea that using such a component will help explain reported adverse health trends as well as help develop recommendations for environmental impact assessments and monitoring programs.

Endocrine-disrupting chemicals and oil and natural gas operations: Potential environmental contamination and recommendations to assess complex environmental mixtures

Science.gov (United States)

Kassotis, Christopher D.; Tillitt, Donald E.; Lin, Chung-Ho; McElroy, Jane A.; Nagel, Susan C.

2016-01-01

Background: Hydraulic fracturing technologies, developed over the last 65 years, have only recently been combined with horizontal drilling to unlock oil and gas reserves previously deemed inaccessible. While these technologies have dramatically increased domestic oil and natural gas production, they have also raised concerns for the potential contamination of local water supplies with the approximately 1,000 chemicals used throughout the process, including many known or suspected endocrine-disrupting chemicals.Objectives: We discuss the need for an endocrine component to health assessments for drilling-dense regions in the context of hormonal and anti-hormonal activities for chemicals used.Methods: We discuss the literature on 1) surface and ground water contamination by oil and gas extraction operations, and 2) potential human exposure, particularly in context of the total hormonal and anti-hormonal activities present in surface and ground water from natural and anthropogenic sources, with initial analytical results and critical knowledge gaps discussed.Discussion: In light of the potential for environmental release of oil and gas chemicals that can disrupt hormone receptor systems, we recommend methods for assessing complex hormonally active environmental mixtures.Conclusions: We describe a need for an endocrine-centric component for overall health assessments and provide supporting information that using this may help explain reported adverse health trends as well as help develop recommendations for environmental impact assessments and monitoring programs.

AI AND SAR APPROACHES FOR PREDICTING CHEMICAL CARCINOGENICITY: SURVEY AND STATUS REPORT

Science.gov (United States)

A wide variety of artificial intelligence (AI) and structure-activity relationship (SAR approaches have been applied to tackling the general problem of predicting rodent chemical carcinogenicity. Given the diversity of chemical structures and mechanisms relative to this endpoin...

Quantum chemical aided prediction of the thermal decomposition mechanisms and temperatures of ionic liquids

International Nuclear Information System (INIS)

Kroon, Maaike C.; Buijs, Wim; Peters, Cor J.; Witkamp, Geert-Jan

2007-01-01

The long-term thermal stability of ionic liquids is of utmost importance for their industrial application. Although the thermal decomposition temperatures of various ionic liquids have been measured previously, experimental data on the thermal decomposition mechanisms and kinetics are scarce. It is desirable to develop quantitative chemical tools that can predict thermal decomposition mechanisms and temperatures (kinetics) of ionic liquids. In this work ab initio quantum chemical calculations (DFT-B3LYP) have been used to predict thermal decomposition mechanisms, temperatures and the activation energies of the thermal breakdown reactions. These quantum chemical calculations proved to be an excellent method to predict the thermal stability of various ionic liquids

Chemical structure and dynamics. Annual report 1994

Energy Technology Data Exchange (ETDEWEB)

Colson, S.D.

1995-07-01

The Chemical Structure and Dynamics program was organized as a major component of Pacific Northwest Laboratory`s Environmental and Molecular Sciences Laboratory (EMSL), a state-of-the-art collaborative facility for studies of chemical structure and dynamics. Our program responds to the need for a fundamental, molecular-level understanding of chemistry at the wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces, and (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage. This research effort was initiated in 1989 and will continue to evolve over the next few years into a program of rigorous studies of fundamental molecular processes in model systems, such as well-characterized surfaces, single-component solutions, clusters, and biological molecules; and studies of complex systems found in the environment (multispecies, multiphase solutions; solid/liquid, liquid/liquid, and gas/surface interfaces; colloidal dispersions; ultrafine aerosols; and functioning biological systems). The success of this program will result in the achievement of a quantitative understanding of chemical reactions at interfaces, and more generally in condensed media, that is comparable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for predictions of macroscopic chemical behavior in condensed and heterogeneous media, adding significantly to the value of field-scale environmental models, the prediction of short- and long-term nuclear waste storage stabilities, and other problems related to the primary missions of the DOE.

UK Environmental Prediction - integration and evaluation at the convective scale

Science.gov (United States)

Fallmann, Joachim; Lewis, Huw; Castillo, Juan Manuel; Pearson, David; Harris, Chris; Saulter, Andy; Bricheno, Lucy; Blyth, Eleanor

2016-04-01

Traditionally, the simulation of regional ocean, wave and atmosphere components of the Earth System have been considered separately, with some information on other components provided by means of boundary or forcing conditions. More recently, the potential value of a more integrated approach, as required for global climate and Earth System prediction, for regional short-term applications has begun to gain increasing research effort. In the UK, this activity is motivated by an understanding that accurate prediction and warning of the impacts of severe weather requires an integrated approach to forecasting. The substantial impacts on individuals, businesses and infrastructure of such events indicate a pressing need to understand better the value that might be delivered through more integrated environmental prediction. To address this need, the Met Office, NERC Centre for Ecology & Hydrology and NERC National Oceanography Centre have begun to develop the foundations of a coupled high resolution probabilistic forecast system for the UK at km-scale. This links together existing model components of the atmosphere, coastal ocean, land surface and hydrology. Our initial focus has been on a 2-year Prototype project to demonstrate the UK coupled prediction concept in research mode. This presentation will provide an update on UK environmental prediction activities. We will present the results from the initial implementation of an atmosphere-land-ocean coupled system, including a new eddy-permitting resolution ocean component, and discuss progress and initial results from further development to integrate wave interactions in this relatively high resolution system. We will discuss future directions and opportunities for collaboration in environmental prediction, and the challenges to realise the potential of integrated regional coupled forecasting for improving predictions and applications.

Mechanisms of environmental chemicals that enable the cancer hallmark of evasion of growth suppression.

Science.gov (United States)

Nahta, Rita; Al-Mulla, Fahd; Al-Temaimi, Rabeah; Amedei, Amedeo; Andrade-Vieira, Rafaela; Bay, Sarah N; Brown, Dustin G; Calaf, Gloria M; Castellino, Robert C; Cohen-Solal, Karine A; Colacci, Annamaria; Cruickshanks, Nichola; Dent, Paul; Di Fiore, Riccardo; Forte, Stefano; Goldberg, Gary S; Hamid, Roslida A; Krishnan, Harini; Laird, Dale W; Lasfar, Ahmed; Marignani, Paola A; Memeo, Lorenzo; Mondello, Chiara; Naus, Christian C; Ponce-Cusi, Richard; Raju, Jayadev; Roy, Debasish; Roy, Rabindra; Ryan, Elizabeth P; Salem, Hosni K; Scovassi, A Ivana; Singh, Neetu; Vaccari, Monica; Vento, Renza; Vondráček, Jan; Wade, Mark; Woodrick, Jordan; Bisson, William H

2015-06-01

As part of the Halifax Project, this review brings attention to the potential effects of environmental chemicals on important molecular and cellular regulators of the cancer hallmark of evading growth suppression. Specifically, we review the mechanisms by which cancer cells escape the growth-inhibitory signals of p53, retinoblastoma protein, transforming growth factor-beta, gap junctions and contact inhibition. We discuss the effects of selected environmental chemicals on these mechanisms of growth inhibition and cross-reference the effects of these chemicals in other classical cancer hallmarks. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Evaluation of Haddam Neck (Connecticut Yankee) Nuclear Power Plant, environmental impact prediction, based on monitoring programs

International Nuclear Information System (INIS)

Gore, K.L.; Thomas, J.M.; Kannberg, L.D.; Mahaffey, J.A.; Waton, D.G.

1976-12-01

A study was undertaken by the U.S. Nuclear Regulatory Commission (NRC) to evaluate the nonradiological environmental data obtained from three nuclear power plants operating for a period of one year or longer. The document presented reports the second of three nuclear power plants to be evaluated in detail by Battelle, Pacific Northwest Laboratories. Haddam Neck (Connecticut Yankee) Nuclear Power Plant nonradiological monitoring data were assessed to determine their effectiveness in the measurement of environmental impacts. Efforts were made to determine if: (1) monitoring programs, as designed, can detect environmental impacts, (2) appropriate statistical analyses were performed and if they were sensitive enough to detect impacts, (3) predicted impacts could be verified by monitoring programs, and (4) monitoring programs satisfied the requirements of the Environmental Technical Specifications. Both preoperational and operational monitoring data were examined to test the usefulness of baseline information in evaluating impacts. This included an examination of the methods used to measure ecological, chemical, and physical parameters, and an assessment of sampling periodicity and sensitivity where appropriate data sets were available. From this type of analysis, deficiencies in both preoperational and operational monitoring programs may be identified and provide a basis for suggested improvement

Biochar physico-chemical properties as affected by environmental exposure

International Nuclear Information System (INIS)

Sorrenti, Giovambattista; Masiello, Caroline A.; Dugan, Brandon; Toselli, Moreno

2016-01-01

To best use biochar as a sustainable soil management and carbon (C) sequestration technique, we must understand the effect of environmental exposure on its physical and chemical properties because they likely vary with time. These properties play an important role in biochar's environmental behavior and delivery of ecosystem services. We measured biochar before amendment and four years after amendment to a commercial nectarine orchard at rates of 5, 15 and 30 t ha −1 . We combined two pycnometry techniques to measure skeletal (ρ s ) and envelope (ρ e ) density and to estimate the total pore volume of biochar particles. We also examined imbibition, which can provide information about soil hydraulic conductivity. Finally, we investigated the chemical properties, surface, inner layers atomic composition and C1s bonding state of biochar fragments through X-ray photoelectron spectroscopy (XPS). Ageing increased biochar skeletal density and reduced the water imbibition rate within fragments as a consequence of partial pore clogging. However, porosity and the volume of water stored in particles remained unchanged. Exposure reduced biochar pH, EC, and total C, but enhanced total N, nitrate-N, and ammonium-N. X-ray photoelectron spectroscopy analyses showed an increase of O, Si, N, Na, Al, Ca, Mn, and Fe surface (0–5 nm) atomic composition (at%) and a reduction of C and K in aged particles, confirming the interactions of biochar with soil inorganic and organic phases. Oxidation of aged biochar fragments occurred mainly in the particle surface, and progressively decreased down to 75 nm. Biochar surface chemistry changes included the development of carbonyl and carboxylate functional groups, again mainly on the particle surface. However, changes were noticeable down to 75 nm, while no significant changes were measured in the deepest layer, up to 110 nm. Results show unequivocal shifts in biochar physical and chemical properties/characteristics over short (~ years

Predictions of models for environmental radiological assessment

International Nuclear Information System (INIS)

Peres, Sueli da Silva; Lauria, Dejanira da Costa; Mahler, Claudio Fernando

2011-01-01

In the field of environmental impact assessment, models are used for estimating source term, environmental dispersion and transfer of radionuclides, exposure pathway, radiation dose and the risk for human beings Although it is recognized that the specific information of local data are important to improve the quality of the dose assessment results, in fact obtaining it can be very difficult and expensive. Sources of uncertainties are numerous, among which we can cite: the subjectivity of modelers, exposure scenarios and pathways, used codes and general parameters. The various models available utilize different mathematical approaches with different complexities that can result in different predictions. Thus, for the same inputs different models can produce very different outputs. This paper presents briefly the main advances in the field of environmental radiological assessment that aim to improve the reliability of the models used in the assessment of environmental radiological impact. The intercomparison exercise of model supplied incompatible results for 137 Cs and 60 Co, enhancing the need for developing reference methodologies for environmental radiological assessment that allow to confront dose estimations in a common comparison base. The results of the intercomparison exercise are present briefly. (author)

Human AP Endonuclease 1: A Potential Marker for the Prediction of Environmental Carcinogenesis Risk

Directory of Open Access Journals (Sweden)

Jae Sung Park

2014-01-01

Full Text Available Human apurinic/apyrimidinic endonuclease 1 (APE1 functions mainly in DNA repair as an enzyme removing AP sites and in redox signaling as a coactivator of various transcription factors. Based on these multifunctions of APE1 within cells, numerous studies have reported that the alteration of APE1 could be a crucial factor in development of human diseases such as cancer and neurodegeneration. In fact, the study on the combination of an individual’s genetic make-up with environmental factors (gene-environment interaction is of great importance to understand the development of diseases, especially lethal diseases including cancer. Recent reports have suggested that the human carcinogenic risk following exposure to environmental toxicants is affected by APE1 alterations in terms of gene-environment interactions. In this review, we initially outline the critical APE1 functions in the various intracellular mechanisms including DNA repair and redox regulation and its roles in human diseases. Several findings demonstrate that the change in expression and activity as well as genetic variability of APE1 caused by environmental chemical (e.g., heavy metals and cigarette smoke and physical carcinogens (ultraviolet and ionizing radiation is likely associated with various cancers. These enable us to ultimately suggest APE1 as a vital marker for the prediction of environmental carcinogenesis risk.

System for prediction of environmental emergency dose information

International Nuclear Information System (INIS)

Moriuchi, Shigeru

1989-01-01

According to the national research program revised by the Japan Nuclear Safety Commission after the TMI-2 reactor accident JAERI started the development of a computer code system for the real-time prediction of environmental consequences following a nuclear reactor accident, and in 1985 the basic development of the System for Prediction of Environmental Emergency Dose Information SPEEDI was completed. The system consists of three-dimensional models of wind field calculation (WIND04), dispersion calculation (PRWDA) and internal and external dose calculation (CIDE), and is designed to speedily predict radioactive concentration in the air, the ground deposition and radiation doses of upto 100 km range by simulation calculation when the radioactive materials are accidentally released from a reactor. At Chernobyl accident the calculational domain of SPEEDI were extended tentatively upto 2000 km, and simulation calculations of the movement of radioactive cloud were executed, and the estimation of the amounts of released radioactivities were made using calculated results and observed data. The calculated distribution and the movement of plume well agreed with the distribution patterns evaluated from observation data, and the estimated source term agreed approximately with data reported from USSR and other countries. (author)

Environmental profiles on chemicals (EPC): A substitution tool i.a. used in the textile industry

DEFF Research Database (Denmark)

Larsen, Henrik Fred; Hansen, John; Laursen, Søren E.

2002-01-01

When dealing with cleaner technology and product development within industries using a lot of different chemicals, substitution is essential. In many cases substitution of hazardous chemicals with less hazardous ones will diminish the environmental impact from the industry in question. But among...... many different chemicals it can be difficult to prioritize and evaluate areas for substitution. The EPC-tool was thus developed and it has been used successfully within the Danish printing industry and the Polish textile industry. The EPC tool combines key emission and key consumption figures...... with hazard assessments of the chemicals used in production and thus creates an environmental profile of the industry, process or product in question. The preceding EPCs are used for pointing out hazardous chemicals used in relatively high quantities and therefore candidates for substitution. The EPCs created...

Evaluating the reliability of predictions made using environmental transfer models

International Nuclear Information System (INIS)

1989-01-01

The development and application of mathematical models for predicting the consequences of releases of radionuclides into the environment from normal operations in the nuclear fuel cycle and in hypothetical accident conditions has increased dramatically in the last two decades. This Safety Practice publication has been prepared to provide guidance on the available methods for evaluating the reliability of environmental transfer model predictions. It provides a practical introduction of the subject and a particular emphasis has been given to worked examples in the text. It is intended to supplement existing IAEA publications on environmental assessment methodology. 60 refs, 17 figs, 12 tabs

The environmental injustice of beauty: framing chemical exposures from beauty products as a health disparities concern.

Science.gov (United States)

Zota, Ami R; Shamasunder, Bhavna

2017-10-01

The obstetrics-gynecology community has issued a call to action to prevent toxic environmental chemical exposures and their threats to healthy human reproduction. Recent committee opinions recognize that vulnerable and underserved women may be impacted disproportionately by environmental chemical exposures and recommend that reproductive health professionals champion policies that secure environmental justice. Beauty product use is an understudied source of environmental chemical exposures. Beauty products can include reproductive and developmental toxicants such as phthalates and heavy metals; however, disclosure requirements are limited and inconsistent. Compared with white women, women of color have higher levels of beauty product-related environmental chemicals in their bodies, independent of socioeconomic status. Even small exposures to toxic chemicals during critical periods of development (such as pregnancy) can trigger adverse health consequences (such as impacts on fertility and pregnancy, neurodevelopment, and cancer). In this commentary, we seek to highlight the connections between environmental justice and beauty product-related chemical exposures. We describe racial/ethnic differences in beauty product use (such as skin lighteners, hair straighteners, and feminine hygiene products) and the potential chemical exposures and health risks that are associated with these products. We also discuss how targeted advertising can take advantage of mainstream beauty norms to influence the use of these products. Reproductive health professionals can use this information to advance environmental justice by being prepared to counsel patients who have questions about toxic environmental exposures from beauty care products and other sources. Researchers and healthcare providers can also promote health-protective policies such as improved ingredient testing and disclosure for the beauty product industry. Future clinical and public health research should consider beauty

Environmental Decontamination of a Chemical Warfare Simulant Utilizing a Membrane Vesicle-Encapsulated Phosphotriesterase.

Science.gov (United States)

Alves, Nathan J; Moore, Martin; Johnson, Brandy J; Dean, Scott N; Turner, Kendrick B; Medintz, Igor L; Walper, Scott A

2018-05-09

While technologies for the remediation of chemical contaminants continue to emerge, growing interest in green technologies has led researchers to explore natural catalytic mechanisms derived from microbial species. One such method, enzymatic degradation, offers an alternative to harsh chemical catalysts and resins. Recombinant enzymes, however, are often too labile or show limited activity when challenged with nonideal environmental conditions that may vary in salinity, pH, or other physical properties. Here, we demonstrate how phosphotriesterase encapsulated in a bacterial outer membrane vesicle can be used to degrade the organophosphate chemical warfare agent (CWA) simulant paraoxon in environmental water samples. We also carried out remediation assays on solid surfaces, including glass, painted metal, and fabric, that were selected as representative materials, which could potentially be contaminated with a CWA.

Safety, health and environmental committee (JKSHE): Establishing chemical hazard management

International Nuclear Information System (INIS)

Shyen, A.K.S.; Noriah Mod Ali; Sangau, J.K.

2012-01-01

Most of the laboratories in Malaysian Nuclear Agency are using chemicals in their research activities. However, it is known that using of chemicals without proper knowledge especially on the material characteristics as well as safe handling procedure may cause great harm to the workers. Therefore, Safety, Health and Environmental Committee (JKSHE) sees the need to establish a good chemical hazard management to ensure that a safe and healthy workplace and environment is provided. One of the elements in chemical hazard management is to carry out Chemical Hazard Risk Assessment (CHRA). The assessment was done so that decision can be made on suitable control measures upon use of such chemicals, such as induction and training courses to be given to the workers and health surveillance activities that may be needed to protect the workers. For this, JKSHE has recommended to conduct CHRA for one of the laboratories at Secondary Standard Dosimetry Laboratory (SSDL) namely Film Dosimeter Processing Room (dark room) as the initial effort towards a better chemical hazard management. This paper presents the case study where CHRA was conducted to identify the chemical hazards at the selected laboratory, the adequacy of existing control measures and finally the recommendation for more effective control measures. (author)

Local environmental quality positively predicts breastfeeding in the UK's Millennium Cohort Study.

Science.gov (United States)

Brown, Laura J; Sear, Rebecca

2017-01-01

Background and Objectives: Breastfeeding is an important form of parental investment with clear health benefits. Despite this, rates remain low in the UK; understanding variation can therefore help improve interventions. Life history theory suggests that environmental quality may pattern maternal investment, including breastfeeding. We analyse a nationally representative dataset to test two predictions: (i) higher local environmental quality predicts higher likelihood of breastfeeding initiation and longer duration; (ii) higher socioeconomic status (SES) provides a buffer against the adverse influences of low local environmental quality. Methodology: We ran factor analysis on a wide range of local-level environmental variables. Two summary measures of local environmental quality were generated by this analysis-one 'objective' (based on an independent assessor's neighbourhood scores) and one 'subjective' (based on respondent's scores). We used mixed-effects regression techniques to test our hypotheses. Results: Higher objective, but not subjective, local environmental quality predicts higher likelihood of starting and maintaining breastfeeding over and above individual SES and area-level measures of environmental quality. Higher individual SES is protective, with women from high-income households having relatively high breastfeeding initiation rates and those with high status jobs being more likely to maintain breastfeeding, even in poor environmental conditions. Conclusions and Implications: Environmental quality is often vaguely measured; here we present a thorough investigation of environmental quality at the local level, controlling for individual- and area-level measures. Our findings support a shift in focus away from individual factors and towards altering the landscape of women's decision making contexts when considering behaviours relevant to public health.

Vehicle navigation in populated areas using predictive control with environmental uncertainty handling

Directory of Open Access Journals (Sweden)

Skrzypczyk Krzysztof

2017-06-01

Full Text Available This paper addresses the problem of navigating an autonomous vehicle using environmental dynamics prediction. The usefulness of the Game Against Nature formalism adapted to modelling environmental prediction uncertainty is discussed. The possibility of the control law synthesis on the basis of strategies against Nature is presented. The properties and effectiveness of the approach presented are verified by simulations carried out in MATLAB.

Research review. Interactions between environmental chemicals and drug biotransformation in man.

Science.gov (United States)

Alvares, A P

1978-01-01

Many factors influence the metabolism of drugs in man. Besides genetic factors, environmental factors may play a significant role in explaining the variation observed in the rates of drug metabolism between different individuals. Intentional or unintentional exposure to environmental chemicals could enhance or inhibit the activity of hepatic mixed function oxidases that metabolise drugs and other foreign chemicals, as well as endogenous substrates such as steroid hormones. A major source of such exposure may be occupational. Exposure to the heavy metal, lead, has been shown to inhibit drug metabolism; whereas intensive exposure to chlorinated insecticides, and other halogenated hydrocarbons such as polychlorinated biphenyls, has been shown to enhance the metabolism of test drugs such as antipyrine and phenylbutazone. An intentional source of exposure to foreign chemicals is cigarette smoke. Cigarette smoke contains polycyclic hydrocarbons, which are known inducers of hepatic mixed function oxidases. A number of studies have shown that cigarette smoking can alter the pharmacological action and/or the metabolism of some drugs. Pharmacokinetic studies have shown that cigarette smoking decreases the bioavailability of phenacetin and increases dosage requirements of theophylline by enhancing their rate of metabolism. Data, which are not very conclusive, indicate that heavy marijuana use may have an inhibitory effect on metabolism of some drugs and an inducing effect on others such as theophylline. Dietary factors may also play a significant role in the regulation of drug metabolism. Charcoal broiling which introduces polycyclic hydrocarbons into foods has been shown to enhance the metabolism of the test drug, antipyrine, and of such commonly used drugs as phenacetin and theophylline. Such intentional or unintentional exposure to environmental chemicals which may alter the rates of drug metabolism in man indicates the importance of individualisation of drug therapy.

Evaluation of Monticello Nuclear Power Plant, Environmental Impact Prediction, based on monitoring programs

International Nuclear Information System (INIS)

Gore, K.L.; Thomas, J.M.; Kannberg, L.D.; Watson, D.G.

1976-11-01

This report evaluates quantitatively the nonradiological environmental monitoring programs at Monticello Nuclear Generating Plant. The general objective of the study is to assess the effectiveness of monitoring programs in the measurement of environmental impacts. Specific objectives include the following: (1) Assess the validity of environmental impact predictions made in the Environmental Statement by analysis of nonradiological monitoring data; (2) evaluate the general adequacy of environmental monitoring programs for detecting impacts and their responsiveness to Technical Specifications objectives; (3) assess the adequacy of preoperational monitoring programs in providing a sufficient data base for evaluating operational impacts; (4) identify possible impacts that were not predicted in the environmental statement and identify monitoring activities that need to be added, modified or deleted; and (5) assist in identifying environmental impacts, monitoring methods, and measurement problems that need additional research before quantitative predictions can be attempted. Preoperational as well as operational monitoring data were examined to test the usefulness of baseline information in evaluating impacts. This included an examination of the analytical methods used to measure ecological and physical parameters, and an assessment of sampling periodicity and sensitivity where appropriate data were available

New approach to predict photoallergic potentials of chemicals based on murine local lymph node assay.

Science.gov (United States)

Maeda, Yosuke; Hirosaki, Haruka; Yamanaka, Hidenori; Takeyoshi, Masahiro

2018-05-23

Photoallergic dermatitis, caused by pharmaceuticals and other consumer products, is a very important issue in human health. However, S10 guidelines of the International Conference on Harmonization do not recommend the existing prediction methods for photoallergy because of their low predictability in human cases. We applied local lymph node assay (LLNA), a reliable, quantitative skin sensitization prediction test, to develop a new photoallergy prediction method. This method involves a three-step approach: (1) ultraviolet (UV) absorption analysis; (2) determination of no observed adverse effect level for skin phototoxicity based on LLNA; and (3) photoallergy evaluation based on LLNA. Photoallergic potential of chemicals was evaluated by comparing lymph node cell proliferation among groups treated with chemicals with minimal effect levels of skin sensitization and skin phototoxicity under UV irradiation (UV+) or non-UV irradiation (UV-). A case showing significant difference (P < .05) in lymph node cell proliferation rates between UV- and UV+ groups was considered positive for photoallergic reaction. After testing 13 chemicals, seven human photoallergens tested positive and the other six, with no evidence of causing photoallergic dermatitis or UV absorption, tested negative. Among these chemicals, both doxycycline hydrochloride and minocycline hydrochloride were tetracycline antibiotics with different photoallergic properties, and the new method clearly distinguished between the photoallergic properties of these chemicals. These findings suggested high predictability of our method; therefore, it is promising and effective in predicting human photoallergens. Copyright © 2018 John Wiley & Sons, Ltd.

SPEEDI: system for prediction of environmental emergency dose information

International Nuclear Information System (INIS)

Chino, Masamichi; Ishikawa, Hirohiko; Kai, Michiaki

1984-03-01

In this report a computer code system for prediction of environmental emergency dose information , i.e., SPEEDI for short, is presented. In case of an accidental release of radioactive materials from a nuclear plant, it is very important for an emergency planning to predict the concentration and dose caused by the materials. The SPEEDI code system has been developed for this purpose and it has features to predict by calculation the released nuclides, wind fields, concentrations and dose based on release information, actual weather and topographical data. (author)

CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals.

Science.gov (United States)

Bhhatarai, Barun; Teetz, Wolfram; Liu, Tao; Öberg, Tomas; Jeliazkova, Nina; Kochev, Nikolay; Pukalov, Ognyan; Tetko, Igor V; Kovarich, Simona; Papa, Ester; Gramatica, Paola

2011-03-14

Quantitative structure property relationship (QSPR) studies on per- and polyfluorinated chemicals (PFCs) on melting point (MP) and boiling point (BP) are presented. The training and prediction chemicals used for developing and validating the models were selected from Syracuse PhysProp database and literatures. The available experimental data sets were split in two different ways: a) random selection on response value, and b) structural similarity verified by self-organizing-map (SOM), in order to propose reliable predictive models, developed only on the training sets and externally verified on the prediction sets. Individual linear and non-linear approaches based models developed by different CADASTER partners on 0D-2D Dragon descriptors, E-state descriptors and fragment based descriptors as well as consensus model and their predictions are presented. In addition, the predictive performance of the developed models was verified on a blind external validation set (EV-set) prepared using PERFORCE database on 15 MP and 25 BP data respectively. This database contains only long chain perfluoro-alkylated chemicals, particularly monitored by regulatory agencies like US-EPA and EU-REACH. QSPR models with internal and external validation on two different external prediction/validation sets and study of applicability-domain highlighting the robustness and high accuracy of the models are discussed. Finally, MPs for additional 303 PFCs and BPs for 271 PFCs were predicted for which experimental measurements are unknown. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Environmental chemicals and DNA methylation in adults: a systematic review of the epidemiologic evidence

Science.gov (United States)

Current evidence supports the notion that environmental exposures are associated with DNA-methylation and expression changes that can impact human health. Our objective was to conduct a systematic review of epidemiologic studies evaluating the association between environmental chemicals with DNA met...

Economic model predictive control theory, formulations and chemical process applications

CERN Document Server

Ellis, Matthew; Christofides, Panagiotis D

2017-01-01

This book presents general methods for the design of economic model predictive control (EMPC) systems for broad classes of nonlinear systems that address key theoretical and practical considerations including recursive feasibility, closed-loop stability, closed-loop performance, and computational efficiency. Specifically, the book proposes: Lyapunov-based EMPC methods for nonlinear systems; two-tier EMPC architectures that are highly computationally efficient; and EMPC schemes handling explicitly uncertainty, time-varying cost functions, time-delays and multiple-time-scale dynamics. The proposed methods employ a variety of tools ranging from nonlinear systems analysis, through Lyapunov-based control techniques to nonlinear dynamic optimization. The applicability and performance of the proposed methods are demonstrated through a number of chemical process examples. The book presents state-of-the-art methods for the design of economic model predictive control systems for chemical processes. In addition to being...

Parental Concern about Environmental Chemical Exposures and Children's Urinary Concentrations of Phthalates and Phenols.

Science.gov (United States)

Pell, Tripler; Eliot, Melissa; Chen, Aimin; Lanphear, Bruce P; Yolton, Kimberly; Sathyanarayana, Sheela; Braun, Joseph M

2017-07-01

To examine whether parents' concerns about environmental chemical exposures were associated with urinary phthalate and phenol concentrations in their school-age children. In a prospective cohort of 218 mother-child pairs from Cincinnati, Ohio (2010-2014), we measured 11 phthalate metabolites and 5 phenols in urine samples when children were age 8 years and used questionnaire data from caregivers. We estimated the covariate-adjusted percent difference in phthalates and phenols among children of parents who expressed concern about environmental chemical exposures compared with children whose parents did not. Concentrations of 4 phthalates, bisphenol S, and bisphenol A were lower among children whose parents expressed concern about environmental chemicals (n = 122) compared with those who did not (n = 96). Di-2-ethylhexyl phthalate metabolites, bisphenol S, and bisphenol A concentrations were 23% (95% CI -38, -5), 37% (95% CI -49, -21), and 13% (95% CI -26, 3) lower, respectively, among children whose parents expressed concern compared with those whose parents did not. Triclosan concentrations were 35% greater (95% CI -2, 87) among children whose parents expressed concern compared with children whose parents did not. Parental concern about environmental chemicals was associated with lower childhood urine concentrations of several phthalates and phenols; unexpectedly, parental concern was associated with greater triclosan concentrations. These results suggest that parental concern may be an important factor in mitigating children's phthalate and phenol exposures. Copyright © 2017 Elsevier Inc. All rights reserved.

Predictive control techniques for energy and indoor environmental quality management in buildings

Energy Technology Data Exchange (ETDEWEB)

Kolokotsa, D. [Technological Educational Institute of Crete, Department of Natural Resources and Environment, 3, Romanou str., 73133, Hania, Crete (Greece); Pouliezos, A. [Technical University of Crete, Department of Production Engineering and Management, University Campus, Kounoupidiana, 73100 Hania (Greece); Stavrakakis, G.; Lazos, C. [Technical University of Crete, Department of Electronics and Computer Engineering, University Campus, Kounoupidiana, 73100 Hania (Greece)

2009-09-15

The aim of the present paper is to present a model-based predictive controller, combined with a Building Energy Management System (BEMS). The overall system predicts the indoor environmental conditions of a specific building and selects the most appropriate actions so as to reach the set points and contribute to the indoor environmental quality by minimizing energy costs. The controller is tested using a BEMS installation in Hania, Crete, Greece. (author)

Consumer Product Chemical Weight Fractions from Ingredient Lists

Data.gov (United States)

U.S. Environmental Protection Agency — Data and model predictions supporting the manuscript: Isaacs K.K., Phillips K.A., Biryol D., Dionisio K.L., and Price P. Consumer product chemical weight fractions...

Chemical Safety Alert: First Responders’ Environmental Liability Due To Mass Decontamination Runoff

Science.gov (United States)

CERCLA's good Samaritan provisions protect responders such as the Chemical Weapons Improved Response Team during lifesaving actions. Once imminent threats are addressed, responders should contain contamination and avoid/mitigate environmental consequences.

National differences in environmental concern and performance are predicted by country age.

Science.gov (United States)

Hershfield, Hal E; Bang, H Min; Weber, Elke U

2014-01-01

There are obvious economic predictors of ability and willingness to invest in environmental sustainability. Yet, given that environmental decisions represent trade-offs between present sacrifices and uncertain future benefits, psychological factors may also play a role in country-level environmental behavior. Gott's principle suggests that citizens may use perceptions of their country's age to predict its future continuation, with longer pasts predicting longer futures. Using country- and individual-level analyses, we examined whether longer perceived pasts result in longer perceived futures, which in turn motivate concern for continued environmental quality. Study 1 found that older countries scored higher on an environmental performance index, even when the analysis controlled for country-level differences in gross domestic product and governance. Study 2 showed that when the United States was framed as an old country (vs. a young one), participants were willing to donate more money to an environmental organization. The findings suggest that framing a country as a long-standing entity may effectively prompt proenvironmental behavior.

Children's environmental chemical exposures in the USA, NHANES 2003-2012.

Science.gov (United States)

Hendryx, Michael; Luo, Juhua

2018-02-01

Children are vulnerable to environmental chemical exposures, but little is known about the extent of multiple chemical exposures among children. We analyzed biomonitoring data from five cycles (2003-2012) of the National Health and Nutrition Examination Survey (NHANES) to describe multiple chemical exposures in US children, examine levels of chemical concentrations present over time, and examine differences in chemical exposures by selected demographic groups. We analyzed data for 36 chemical analytes across five chemical classes in a sample of 4299 children aged 6-18. Classes included metals, pesticides, phthalates, phenols, and polycyclic aromatic hydrocarbons. We calculated the number and percent of chemicals detected and tested for secular trends over time in chemical concentrations. We compared log concentrations among groups defined by age, sex, race/ethnicity, and poverty using multiple linear regression models and report adjusted geometric means. Among a smaller subgroup of 733 children with data across chemical classes, we calculated the linear correlations within and between classes and conducted a principal component analysis. The percentage of children with detectable concentrations of an individual chemical ranged from 26 to 100%; the average was 93%, and 29 of 36 were detected in more than 90% of children. Concentrations of most tested chemicals were either unchanged or declined from earlier to more recent years. Many differences in concentrations were present by age, sex, poverty, and race/ethnicity categories. Within and between class correlations were all significant and positive, and the principal component analysis suggested a one factor solution, indicating that children exposed to higher levels of one chemical were exposed to higher levels of other chemicals. In conclusion, children in the USA are exposed to multiple simultaneous chemicals at uneven risk across socioeconomic and demographic groups. Further efforts to understand the effects of

Interactions between toxic chemicals and natural environmental factors--a meta-analysis and case studies.

Science.gov (United States)

Laskowski, Ryszard; Bednarska, Agnieszka J; Kramarz, Paulina E; Loureiro, Susana; Scheil, Volker; Kudłek, Joanna; Holmstrup, Martin

2010-08-15

The paper addresses problems arising from effects of natural environmental factors on toxicity of pollutants to organisms. Most studies on interactions between toxicants and natural factors, including those completed in the EU project NoMiracle (Novel Methods for Integrated Risk Assessment of Cumulative Stressors in Europe) described herein, showed that effects of toxic chemicals on organisms can differ vastly depending purely on external conditions. We compiled data from 61 studies on effects of temperature, moisture and dissolved oxygen on toxicity of a range of chemicals representing pesticides, polycyclic aromatic hydrocarbons, plant protection products of bacterial origin and trace metals. In 62.3% cases significant interactions (pnatural factors and chemicals were found, reaching 100% for the effect of dissolved oxygen on toxicity of waterborne chemicals. The meta-analysis of the 61 studies showed that the null hypothesis assuming no interactions between toxic chemicals and natural environmental factors should be rejected at p=2.7 x 10(-82) (truncated product method probability). In a few cases of more complex experimental designs, also second-order interactions were found, indicating that natural factors can modify interactions among chemicals. Such data emphasize the necessity of including information on natural factors and their variation in time and across geographic regions in ecological risk assessment. This can be done only if appropriate ecotoxicological test designs are used, in which test organisms are exposed to toxicants at a range of environmental conditions. We advocate designing such tests for the second-tier ecological risk assessment procedures. Copyright 2010 Elsevier B.V. All rights reserved.

Biochar physico-chemical properties as affected by environmental exposure

Energy Technology Data Exchange (ETDEWEB)

Sorrenti, Giovambattista, E-mail: g.sorrenti@unibo.it [Department of Agricultural Sciences, University of Bologna, viale G. Fanin 44, 40127 Bologna (Italy); Masiello, Caroline A., E-mail: masiello@rice.edu [Departments of Earth Science, BioSciences, and Chemistry, Rice University, Houston, TX 77005 (United States); Dugan, Brandon, E-mail: dugan@rice.edu [Department of Earth Science, Rice University, Houston, TX 77005 (United States); Toselli, Moreno, E-mail: moreno.toselli@unibo.it [Department of Agricultural Sciences, University of Bologna, viale G. Fanin 44, 40127 Bologna (Italy)

2016-09-01

To best use biochar as a sustainable soil management and carbon (C) sequestration technique, we must understand the effect of environmental exposure on its physical and chemical properties because they likely vary with time. These properties play an important role in biochar's environmental behavior and delivery of ecosystem services. We measured biochar before amendment and four years after amendment to a commercial nectarine orchard at rates of 5, 15 and 30 t ha{sup −1}. We combined two pycnometry techniques to measure skeletal (ρ{sub s}) and envelope (ρ{sub e}) density and to estimate the total pore volume of biochar particles. We also examined imbibition, which can provide information about soil hydraulic conductivity. Finally, we investigated the chemical properties, surface, inner layers atomic composition and C1s bonding state of biochar fragments through X-ray photoelectron spectroscopy (XPS). Ageing increased biochar skeletal density and reduced the water imbibition rate within fragments as a consequence of partial pore clogging. However, porosity and the volume of water stored in particles remained unchanged. Exposure reduced biochar pH, EC, and total C, but enhanced total N, nitrate-N, and ammonium-N. X-ray photoelectron spectroscopy analyses showed an increase of O, Si, N, Na, Al, Ca, Mn, and Fe surface (0–5 nm) atomic composition (at%) and a reduction of C and K in aged particles, confirming the interactions of biochar with soil inorganic and organic phases. Oxidation of aged biochar fragments occurred mainly in the particle surface, and progressively decreased down to 75 nm. Biochar surface chemistry changes included the development of carbonyl and carboxylate functional groups, again mainly on the particle surface. However, changes were noticeable down to 75 nm, while no significant changes were measured in the deepest layer, up to 110 nm. Results show unequivocal shifts in biochar physical and chemical properties/characteristics over

Learning to predict chemical reactions.

Science.gov (United States)

Kayala, Matthew A; Azencott, Chloé-Agathe; Chen, Jonathan H; Baldi, Pierre

2011-09-26

Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning. Previous approaches at these poles, respectively, are not high throughput, are not generalizable or scalable, and lack sufficient data and structure to be implemented. We propose a new approach to reaction prediction utilizing elements from each pole. Using a physically inspired conceptualization, we describe single mechanistic reactions as interactions between coarse approximations of molecular orbitals (MOs) and use topological and physicochemical attributes as descriptors. Using an existing rule-based system (Reaction Explorer), we derive a restricted chemistry data set consisting of 1630 full multistep reactions with 2358 distinct starting materials and intermediates, associated with 2989 productive mechanistic steps and 6.14 million unproductive mechanistic steps. And from machine learning, we pose identifying productive mechanistic steps as a statistical ranking, information retrieval problem: given a set of reactants and a description of conditions, learn a ranking model over potential filled-to-unfilled MO interactions such that the top-ranked mechanistic steps yield the major products. The machine learning implementation follows a two-stage approach, in which we first train atom level reactivity filters to prune 94.00% of nonproductive reactions with a 0.01% error rate. Then, we train an ensemble of ranking models on pairs of interacting MOs to learn a relative productivity function over mechanistic steps in a given system. Without the use of explicit transformation patterns, the ensemble perfectly ranks the productive mechanism at the top 89.05% of the time, rising to 99.86% of the time when the top four are considered. Furthermore, the system

Learning to Predict Chemical Reactions

Science.gov (United States)

Kayala, Matthew A.; Azencott, Chloé-Agathe; Chen, Jonathan H.

2011-01-01

Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning. Previous approaches at these poles respectively are not high-throughput, are not generalizable or scalable, or lack sufficient data and structure to be implemented. We propose a new approach to reaction prediction utilizing elements from each pole. Using a physically inspired conceptualization, we describe single mechanistic reactions as interactions between coarse approximations of molecular orbitals (MOs) and use topological and physicochemical attributes as descriptors. Using an existing rule-based system (Reaction Explorer), we derive a restricted chemistry dataset consisting of 1630 full multi-step reactions with 2358 distinct starting materials and intermediates, associated with 2989 productive mechanistic steps and 6.14 million unproductive mechanistic steps. And from machine learning, we pose identifying productive mechanistic steps as a statistical ranking, information retrieval, problem: given a set of reactants and a description of conditions, learn a ranking model over potential filled-to-unfilled MO interactions such that the top ranked mechanistic steps yield the major products. The machine learning implementation follows a two-stage approach, in which we first train atom level reactivity filters to prune 94.00% of non-productive reactions with a 0.01% error rate. Then, we train an ensemble of ranking models on pairs of interacting MOs to learn a relative productivity function over mechanistic steps in a given system. Without the use of explicit transformation patterns, the ensemble perfectly ranks the productive mechanism at the top 89.05% of the time, rising to 99.86% of the time when the top four are considered. Furthermore, the system

Fast and accurate covalent bond predictions using perturbation theory in chemical space

Science.gov (United States)

Chang, Kuang-Yu; von Lilienfeld, Anatole

I will discuss the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among systems of different chemical composition. We have investigated single, double, and triple bonds occurring in small sets of iso-valence-electronic molecular species with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order estimates of covalent bonding potentials can achieve chemical accuracy (within 1 kcal/mol) if the alchemical interpolation is vertical (fixed geometry) among chemical elements from third and fourth row of the periodic table. When applied to nonbonded systems of molecular dimers or solids such as III-V semiconductors, alanates, alkali halides, and transition metals, similar observations hold, enabling rapid predictions of van der Waals energies, defect energies, band-structures, crystal structures, and lattice constants.

Predicting acute aquatic toxicity of structurally diverse chemicals in fish using artificial intelligence approaches.

Science.gov (United States)

Singh, Kunwar P; Gupta, Shikha; Rai, Premanjali

2013-09-01

The research aims to develop global modeling tools capable of categorizing structurally diverse chemicals in various toxicity classes according to the EEC and European Community directives, and to predict their acute toxicity in fathead minnow using set of selected molecular descriptors. Accordingly, artificial intelligence approach based classification and regression models, such as probabilistic neural networks (PNN), generalized regression neural networks (GRNN), multilayer perceptron neural network (MLPN), radial basis function neural network (RBFN), support vector machines (SVM), gene expression programming (GEP), and decision tree (DT) were constructed using the experimental toxicity data. Diversity and non-linearity in the chemicals' data were tested using the Tanimoto similarity index and Brock-Dechert-Scheinkman statistics. Predictive and generalization abilities of various models constructed here were compared using several statistical parameters. PNN and GRNN models performed relatively better than MLPN, RBFN, SVM, GEP, and DT. Both in two and four category classifications, PNN yielded a considerably high accuracy of classification in training (95.85 percent and 90.07 percent) and validation data (91.30 percent and 86.96 percent), respectively. GRNN rendered a high correlation between the measured and model predicted -log LC50 values both for the training (0.929) and validation (0.910) data and low prediction errors (RMSE) of 0.52 and 0.49 for two sets. Efficiency of the selected PNN and GRNN models in predicting acute toxicity of new chemicals was adequately validated using external datasets of different fish species (fathead minnow, bluegill, trout, and guppy). The PNN and GRNN models showed good predictive and generalization abilities and can be used as tools for predicting toxicities of structurally diverse chemical compounds. Copyright © 2013 Elsevier Inc. All rights reserved.

Environmental Pollution, Toxicity Profile and Treatment Approaches for Tannery Wastewater and Its Chemical Pollutants.

Science.gov (United States)

Saxena, Gaurav; Chandra, Ram; Bharagava, Ram Naresh

Leather industries are key contributors in the economy of many developing countries, but unfortunately they are facing serious challenges from the public and governments due to the associated environmental pollution. There is a public outcry against the industry due to the discharge of potentially toxic wastewater having alkaline pH, dark brown colour, unpleasant odour, high biological and chemical oxygen demand, total dissolved solids and a mixture of organic and inorganic pollutants. Various environment protection agencies have prioritized several chemicals as hazardous and restricted their use in leather processing however; many of these chemicals are used and discharged in wastewater. Therefore, it is imperative to adequately treat/detoxify the tannery wastewater for environmental safety. This paper provides a detail review on the environmental pollution and toxicity profile of tannery wastewater and chemicals. Furthermore, the status and advances in the existing treatment approaches used for the treatment and/or detoxification of tannery wastewater at both laboratory and pilot/industrial scale have been reviewed. In addition, the emerging treatment approaches alone or in combination with biological treatment approaches have also been considered. Moreover, the limitations of existing and emerging treatment approaches have been summarized and potential areas for further investigations have been discussed. In addition, the clean technologies for waste minimization, control and management are also discussed. Finally, the international legislation scenario on discharge limits for tannery wastewater and chemicals has also been discussed country wise with discharge standards for pollution prevention due to tannery wastewater.

Advancing alternatives analysis: The role of predictive toxicology in selecting safer chemical products and processes.

Science.gov (United States)

Malloy, Timothy; Zaunbrecher, Virginia; Beryt, Elizabeth; Judson, Richard; Tice, Raymond; Allard, Patrick; Blake, Ann; Cote, Ila; Godwin, Hilary; Heine, Lauren; Kerzic, Patrick; Kostal, Jakub; Marchant, Gary; McPartland, Jennifer; Moran, Kelly; Nel, Andre; Ogunseitan, Oladele; Rossi, Mark; Thayer, Kristina; Tickner, Joel; Whittaker, Margaret; Zarker, Ken

2017-09-01

Alternatives analysis (AA) is a method used in regulation and product design to identify, assess, and evaluate the safety and viability of potential substitutes for hazardous chemicals. It requires toxicological data for the existing chemical and potential alternatives. Predictive toxicology uses in silico and in vitro approaches, computational models, and other tools to expedite toxicological data generation in a more cost-effective manner than traditional approaches. The present article briefly reviews the challenges associated with using predictive toxicology in regulatory AA, then presents 4 recommendations for its advancement. It recommends using case studies to advance the integration of predictive toxicology into AA, adopting a stepwise process to employing predictive toxicology in AA beginning with prioritization of chemicals of concern, leveraging existing resources to advance the integration of predictive toxicology into the practice of AA, and supporting transdisciplinary efforts. The further incorporation of predictive toxicology into AA would advance the ability of companies and regulators to select alternatives to harmful ingredients, and potentially increase the use of predictive toxicology in regulation more broadly. Integr Environ Assess Manag 2017;13:915-925. © 2017 SETAC. © 2017 SETAC.

Effect-based tools for monitoring and predicting the ecotoxicological effects of chemicals in the aquatic environment.

Science.gov (United States)

Connon, Richard E; Geist, Juergen; Werner, Inge

2012-01-01

Ecotoxicology faces the challenge of assessing and predicting the effects of an increasing number of chemical stressors on aquatic species and ecosystems. Herein we review currently applied tools in ecological risk assessment, combining information on exposure with expected biological effects or environmental water quality standards; currently applied effect-based tools are presented based on whether exposure occurs in a controlled laboratory environment or in the field. With increasing ecological relevance the reproducibility, specificity and thus suitability for standardisation of methods tends to diminish. We discuss the use of biomarkers in ecotoxicology including ecotoxicogenomics-based endpoints, which are becoming increasingly important for the detection of sublethal effects. Carefully selected sets of biomarkers allow an assessment of exposure to and effects of toxic chemicals, as well as the health status of organisms and, when combined with chemical analysis, identification of toxicant(s). The promising concept of "adverse outcome pathways (AOP)" links mechanistic responses on the cellular level with whole organism, population, community and potentially ecosystem effects and services. For most toxic mechanisms, however, practical application of AOPs will require more information and the identification of key links between responses, as well as key indicators, at different levels of biological organization, ecosystem functioning and ecosystem services.

Effect-Based Tools for Monitoring and Predicting the Ecotoxicological Effects of Chemicals in the Aquatic Environment

Directory of Open Access Journals (Sweden)

Richard E. Connon

2012-09-01

Full Text Available Ecotoxicology faces the challenge of assessing and predicting the effects of an increasing number of chemical stressors on aquatic species and ecosystems. Herein we review currently applied tools in ecological risk assessment, combining information on exposure with expected biological effects or environmental water quality standards; currently applied effect-based tools are presented based on whether exposure occurs in a controlled laboratory environment or in the field. With increasing ecological relevance the reproducibility, specificity and thus suitability for standardisation of methods tends to diminish. We discuss the use of biomarkers in ecotoxicology including ecotoxicogenomics-based endpoints, which are becoming increasingly important for the detection of sublethal effects. Carefully selected sets of biomarkers allow an assessment of exposure to and effects of toxic chemicals, as well as the health status of organisms and, when combined with chemical analysis, identification of toxicant(s. The promising concept of “adverse outcome pathways (AOP” links mechanistic responses on the cellular level with whole organism, population, community and potentially ecosystem effects and services. For most toxic mechanisms, however, practical application of AOPs will require more information and the identification of key links between responses, as well as key indicators, at different levels of biological organization, ecosystem functioning and ecosystem services.

TALOS+: a hybrid method for predicting protein backbone torsion angles from NMR chemical shifts

Energy Technology Data Exchange (ETDEWEB)

Shen Yang; Delaglio, Frank [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States); Cornilescu, Gabriel [National Magnetic Resonance Facility (United States); Bax, Ad [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)], E-mail: bax@nih.gov

2009-08-15

NMR chemical shifts in proteins depend strongly on local structure. The program TALOS establishes an empirical relation between {sup 13}C, {sup 15}N and {sup 1}H chemical shifts and backbone torsion angles {phi} and {psi} (Cornilescu et al. J Biomol NMR 13 289-302, 1999). Extension of the original 20-protein database to 200 proteins increased the fraction of residues for which backbone angles could be predicted from 65 to 74%, while reducing the error rate from 3 to 2.5%. Addition of a two-layer neural network filter to the database fragment selection process forms the basis for a new program, TALOS+, which further enhances the prediction rate to 88.5%, without increasing the error rate. Excluding the 2.5% of residues for which TALOS+ makes predictions that strongly differ from those observed in the crystalline state, the accuracy of predicted {phi} and {psi} angles, equals {+-}13{sup o}. Large discrepancies between predictions and crystal structures are primarily limited to loop regions, and for the few cases where multiple X-ray structures are available such residues are often found in different states in the different structures. The TALOS+ output includes predictions for individual residues with missing chemical shifts, and the neural network component of the program also predicts secondary structure with good accuracy.

Disruptive environmental chemicals and cellular mechanisms that confer resistance to cell death.

Science.gov (United States)

Narayanan, Kannan Badri; Ali, Manaf; Barclay, Barry J; Cheng, Qiang Shawn; D'Abronzo, Leandro; Dornetshuber-Fleiss, Rita; Ghosh, Paramita M; Gonzalez Guzman, Michael J; Lee, Tae-Jin; Leung, Po Sing; Li, Lin; Luanpitpong, Suidjit; Ratovitski, Edward; Rojanasakul, Yon; Romano, Maria Fiammetta; Romano, Simona; Sinha, Ranjeet K; Yedjou, Clement; Al-Mulla, Fahd; Al-Temaimi, Rabeah; Amedei, Amedeo; Brown, Dustin G; Ryan, Elizabeth P; Colacci, Annamaria; Hamid, Roslida A; Mondello, Chiara; Raju, Jayadev; Salem, Hosni K; Woodrick, Jordan; Scovassi, A Ivana; Singh, Neetu; Vaccari, Monica; Roy, Rabindra; Forte, Stefano; Memeo, Lorenzo; Kim, Seo Yun; Bisson, William H; Lowe, Leroy; Park, Hyun Ho

2015-06-01

Cell death is a process of dying within biological cells that are ceasing to function. This process is essential in regulating organism development, tissue homeostasis, and to eliminate cells in the body that are irreparably damaged. In general, dysfunction in normal cellular death is tightly linked to cancer progression. Specifically, the up-regulation of pro-survival factors, including oncogenic factors and antiapoptotic signaling pathways, and the down-regulation of pro-apoptotic factors, including tumor suppressive factors, confers resistance to cell death in tumor cells, which supports the emergence of a fully immortalized cellular phenotype. This review considers the potential relevance of ubiquitous environmental chemical exposures that have been shown to disrupt key pathways and mechanisms associated with this sort of dysfunction. Specifically, bisphenol A, chlorothalonil, dibutyl phthalate, dichlorvos, lindane, linuron, methoxychlor and oxyfluorfen are discussed as prototypical chemical disruptors; as their effects relate to resistance to cell death, as constituents within environmental mixtures and as potential contributors to environmental carcinogenesis. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Integrating Sustainable Development in Chemical Engineering Education: The Application of an Environmental Management System

Science.gov (United States)

Montanes, M. T.; Palomares, A. E.; Sanchez-Tovar, R.

2012-01-01

The principles of sustainable development have been integrated in chemical engineering education by means of an environmental management system. These principles have been introduced in the teaching laboratories where students perform their practical classes. In this paper, the implementation of the environmental management system, the problems…

Environmental chemical exposures and breast cancer

Directory of Open Access Journals (Sweden)

E. Stanley

2016-02-01

Full Text Available As a hormone-sensitive condition with no single identifiable cause, breast cancer is a major health problem. It is characterized by a wide range of contributing factors and exposures occurring in different combinations and strengths across a lifetime that may be amplified during periods of enhanced developmental susceptibility and impacted by reproductive patterns and behaviours. The vast majority of cases are oestrogen-receptor positive and occur in women with no family history of the disease suggesting that modifiable risk factors are involved. A substantial body of evidence now links oestrogen-positive breast cancer with environmental exposures. Synthetic chemicals capable of oestrogen mimicry are characteristic of industrial development and have been individually and extensively assessed as risk factors for oestrogen-sensitive cancers. Existing breast cancer risk assessment tools do not take such factors into account. In the absence of consensus on causation and in order to better understand the problem of escalating incidence globally, an expanded, integrated approach broadening the inquiry into individual susceptibility breast cancer is proposed. Applying systems thinking to existing data on oestrogen-modulating environmental exposures and other oestrogenic factors characteristic of Westernisation and their interactions in the exposure, encompassing social, behavioural, environmental, hormonal and genetic factors, can assist in understanding cancer risks and the pursuit of prevention strategies. A new conceptual framework based on a broader understanding of the “system” that underlies the development of breast cancer over a period of many years, incorporating the factors known to contribute to breast cancer risk, could provide a new platform from which government and regulators can promulgate enhanced and more effective prevention strategies.

PREDICTION METRICS FOR CHEMICAL DETECTION IN LONG-WAVE INFRARED HYPERSPECTRAL IMAGERY

Energy Technology Data Exchange (ETDEWEB)

Chilton, M.; Walsh, S.J.; Daly, D.S.

2009-01-01

Natural and man-made chemical processes generate gaseous plumes that may be detected by hyperspectral imaging, which produces a matrix of spectra affected by the chemical constituents of the plume, the atmosphere, the bounding background surface and instrument noise. A physics-based model of observed radiance shows that high chemical absorbance and low background emissivity result in a larger chemical signature. Using simulated hyperspectral imagery, this study investigated two metrics which exploited this relationship. The objective was to explore how well the chosen metrics predicted when a chemical would be more easily detected when comparing one background type to another. The two predictor metrics correctly rank ordered the backgrounds for about 94% of the chemicals tested as compared to the background rank orders from Whitened Matched Filtering (a detection algorithm) of the simulated spectra. These results suggest that the metrics provide a reasonable summary of how the background emissivity and chemical absorbance interact to produce the at-sensor chemical signal. This study suggests that similarly effective predictors that account for more general physical conditions may be derived.

Integrating mechanistic and polymorphism data to characterize human genetic susceptibility for environmental chemical risk assessment in the 21st century

International Nuclear Information System (INIS)

Mortensen, Holly M.; Euling, Susan Y.

2013-01-01

Response to environmental chemicals can vary widely among individuals and between population groups. In human health risk assessment, data on susceptibility can be utilized by deriving risk levels based on a study of a susceptible population and/or an uncertainty factor may be applied to account for the lack of information about susceptibility. Defining genetic susceptibility in response to environmental chemicals across human populations is an area of interest in the NAS' new paradigm of toxicity pathway-based risk assessment. Data from high-throughput/high content (HT/HC), including -omics (e.g., genomics, transcriptomics, proteomics, metabolomics) technologies, have been integral to the identification and characterization of drug target and disease loci, and have been successfully utilized to inform the mechanism of action for numerous environmental chemicals. Large-scale population genotyping studies may help to characterize levels of variability across human populations at identified target loci implicated in response to environmental chemicals. By combining mechanistic data for a given environmental chemical with next generation sequencing data that provides human population variation information, one can begin to characterize differential susceptibility due to genetic variability to environmental chemicals within and across genetically heterogeneous human populations. The integration of such data sources will be informative to human health risk assessment

Integrating environmental and genetic effects to predict responses of tree populations to climate.

Science.gov (United States)

Wang, Tongli; O'Neill, Gregory A; Aitken, Sally N

2010-01-01

Climate is a major environmental factor affecting the phenotype of trees and is also a critical agent of natural selection that has molded among-population genetic variation. Population response functions describe the environmental effect of planting site climates on the performance of a single population, whereas transfer functions describe among-population genetic variation molded by natural selection for climate. Although these approaches are widely used to predict the responses of trees to climate change, both have limitations. We present a novel approach that integrates both genetic and environmental effects into a single "universal response function" (URF) to better predict the influence of climate on phenotypes. Using a large lodgepole pine (Pinus contorta Dougl. ex Loud.) field transplant experiment composed of 140 populations planted on 62 sites to demonstrate the methodology, we show that the URF makes full use of data from provenance trials to: (1) improve predictions of climate change impacts on phenotypes; (2) reduce the size and cost of future provenance trials without compromising predictive power; (3) more fully exploit existing, less comprehensive provenance tests; (4) quantify and compare environmental and genetic effects of climate on population performance; and (5) predict the performance of any population growing in any climate. Finally, we discuss how the last attribute allows the URF to be used as a mechanistic model to predict population and species ranges for the future and to guide assisted migration of seed for reforestation, restoration, or afforestation and genetic conservation in a changing climate.

In vivo ultrasound and biometric measurements predict the empty body chemical composition in Nellore cattle.

Science.gov (United States)

Castilhos, A M; Francisco, C L; Branco, R H; Bonilha, S F M; Mercadante, M E Z; Meirelles, P R L; Pariz, C M; Jorge, A M

2018-05-04

Evaluation of the body chemical composition of beef cattle can only be measured postmortem and those data cannot be used in real production scenarios to adjust nutritional plans. The objective of this study was to develop multiple linear regression equations from in vivo measurements, such as ultrasound parameters [backfat thickness (uBFT, mm), rump fat thickness (uRF, mm), and ribeye area (uLMA, cm2)], shrunk body weight (SBW, kg), age (AG, d), hip height (HH, m), as well as from postmortem measurements (composition of the 9th to 11th rib section) to predict the empty body and carcass chemical composition for Nellore cattle. Thirty-three young bulls were used (339 ± 36.15 kg and 448 ± 17.78 d for initial weight and age, respectively). Empty body chemical composition (protein, fat, water, and ash in kg) was obtained by combining noncarcass and carcass components. Data were analyzed using the PROC REG procedure of SAS software. Mallows' Cp values were close to the ideal value of number of independent variables in the prediction equations plus one. Equations to predict chemical components of both empty body and carcass using in vivo measurements presented higher R2 values than those determined by postmortem measurements. Chemical composition of the empty body using in vivo measurements was predicted with R2 > 0.73. Equations to predict chemical composition of the carcass from in vivo measurements showed R2 lower (R2Chemical compounds from components of the empty body of Nellore cattle can be calculated by the following equations: protein (kg) = 47.92 + 0.18 × SBW - 1.46 × uRF - 30.72 × HH (R2 = 0.94, RMSPE = 1.79); fat (kg) = 11.33 + 0.16 × SBW + 2.09 × uRF - 0.06 × AG (R2 = 0.74, RMSPE = 4.18); water (kg) = - 34.00 + 0.55 × SBW + 0.10 × AG - 2.34 × uRF (R2 = 0.96, RMSPE = 5.47). In conclusion, the coefficients of determination (for determining the chemical composition of the empty body) of the equations derived from in vivo measures were higher than those

Predicting the sensitivity of populations from individual exposure to chemicals: the role of ecological interactions.

Science.gov (United States)

Gabsi, Faten; Schäffer, Andreas; Preuss, Thomas G

2014-07-01

Population responses to chemical stress exposure are influenced by nonchemical, environmental processes such as species interactions. A realistic quantification of chemical toxicity to populations calls for the use of methodologies that integrate these multiple stress effects. The authors used an individual-based model for Daphnia magna as a virtual laboratory to determine the influence of ecological interactions on population sensitivity to chemicals with different modes of action on individuals. In the model, hypothetical chemical toxicity targeted different vital individual-level processes: reproduction, survival, feeding rate, or somatic growth rate. As for species interactions, predatory and competition effects on daphnid populations were implemented following a worst-case approach. The population abundance was simulated at different food levels and exposure scenarios, assuming exposure to chemical stress solely or in combination with either competition or predation. The chemical always targeted one vital endpoint. Equal toxicity-inhibition levels differently affected the population abundance with and without species interactions. In addition, population responses to chemicals were highly sensitive to the environmental stressor (predator or competitor) and to the food level. Results show that population resilience cannot be attributed to chemical stress only. Accounting for the relevant ecological interactions would reduce uncertainties when extrapolating effects of chemicals from individuals to the population level. Validated population models should be used for a more realistic risk assessment of chemicals. © 2014 SETAC.

In Silico Prediction of Toxicokinetic Parameters for Environmentally Relevant Chemicals with Application to Risk-Based Prioritization

Science.gov (United States)

Toxicokinetic (TK) models can help bridge the gap between chemical exposure and measured toxicity endpoints, thereby addressing an important component of chemical risk assessments. The fraction of a chemical unbound by plasma proteins (Fub) and metabolic clearance rate (CLint) ar...

Chemical mixtures and environmental effects: a pilot study to assess ecological exposure and effects in streams

Science.gov (United States)

Buxton, Herbert T.; Reilly, Timothy J.; Kuivila, Kathryn; Kolpin, Dana W.; Bradley, Paul M.; Villeneuve, Daniel L.; Mills, Marc A.

2015-01-01

Assessment and management of the risks of exposure to complex chemical mixtures in streams are priorities for human and environmental health organizations around the world. The current lack of information on the composition and variability of environmental mixtures and a limited understanding of their combined effects are fundamental obstacles to timely identification and prevention of adverse human and ecological effects of exposure. This report describes the design of a field-based study of the composition and biological activity of chemical mixtures in U.S. stream waters affected by a wide range of human activities and contaminant sources. The study is a collaborative effort by the U.S. Geological Survey and the U.S. Environmental Protection Agency. Scientists sampled 38 streams spanning 24 States and Puerto Rico. Thirty-four of the sites were located in watersheds impacted by multiple contaminant sources, including industrial and municipal wastewater discharges, crop and animal agricultural runoff, urban runoff, and other point and nonpoint contaminant sources. The remaining four sites were minimally development reference watersheds. All samples underwent comprehensive chemical and biological characterization, including sensitive and specific direct analysis for over 700 dissolved organic and inorganic chemicals and field parameters, identification of unknown contaminants (environmental diagnostics), and a variety of bioassays to evaluate biological activity and toxicity.

Predicting_Systemic_Toxicity_Effects_ArchTox_2017_Data

Data.gov (United States)

U.S. Environmental Protection Agency — In an effort to address a major challenge in chemical safety assessment, alternative approaches for characterizing systemic effect levels, a predictive model was...

Efficient first-principles prediction of solid stability: Towards chemical accuracy

Science.gov (United States)

Zhang, Yubo; Kitchaev, Daniil A.; Yang, Julia; Chen, Tina; Dacek, Stephen T.; Sarmiento-Pérez, Rafael A.; Marques, Maguel A. L.; Peng, Haowei; Ceder, Gerbrand; Perdew, John P.; Sun, Jianwei

2018-03-01

The question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science. The ability to evaluate chemical stability, i.e., whether a stoichiometry will persist in some chemical environment, and structure selection, i.e. what crystal structure a stoichiometry will adopt, is critical to the prediction of materials synthesis, reactivity and properties. Here, we demonstrate that density functional theory, with the recently developed strongly constrained and appropriately normed (SCAN) functional, has advanced to a point where both facets of the stability problem can be reliably and efficiently predicted for main group compounds, while transition metal compounds are improved but remain a challenge. SCAN therefore offers a robust model for a significant portion of the periodic table, presenting an opportunity for the development of novel materials and the study of fine phase transformations even in largely unexplored systems with little to no experimental data.

Modeling risk evolution of digestive tract functional violations when exposed to chemical environmental factors

Directory of Open Access Journals (Sweden)

M.R. Kamaltdinov

2015-06-01

Full Text Available Modern methods of health risk assessment are based on the representation of individual and public health as a dynamic process of “evolution”, which describes a continuous course of negative (and positive changes in the condition of the body. The article presents a conceptual diagram of multilevel health risk evolution modeling under the influence of environmental factors. The main aspects associated with the simulation of digestive processes in the “meso level” are considered. Some results of solving the problem of the flow in the digestive tract antroduodenal area taken into account tract motility. Further development ways of the model are outlines – account of biochemical reactions, secretory and absorptive functions tract. The proposed approach will enable not only to predict the risk of digestive system functional disorders, but also take into account basic physiological processes, mechanisms of income, distribution, excretion of chemicals.

Advancing Environmental Prediction Capabilities for the Polar Regions and Beyond during The Year of Polar Prediction

Science.gov (United States)

Werner, Kirstin; Goessling, Helge; Hoke, Winfried; Kirchhoff, Katharina; Jung, Thomas

2017-04-01

Environmental changes in polar regions open up new opportunities for economic and societal operations such as vessel traffic related to scientific, fishery and tourism activities, and in the case of the Arctic also enhanced resource development. The availability of current and accurate weather and environmental information and forecasts will therefore play an increasingly important role in aiding risk reduction and safety management around the poles. The Year of Polar Prediction (YOPP) has been established by the World Meteorological Organization's World Weather Research Programme as the key activity of the ten-year Polar Prediction Project (PPP; see more on www.polarprediction.net). YOPP is an internationally coordinated initiative to significantly advance our environmental prediction capabilities for the polar regions and beyond, supporting improved weather and climate services. Scheduled to take place from mid-2017 to mid-2019, the YOPP core phase covers an extended period of intensive observing, modelling, prediction, verification, user-engagement and education activities in the Arctic and Antarctic, on a wide range of time scales from hours to seasons. The Year of Polar Prediction will entail periods of enhanced observational and modelling campaigns in both polar regions. With the purpose to close the gaps in the conventional polar observing systems in regions where the observation network is sparse, routine observations will be enhanced during Special Observing Periods for an extended period of time (several weeks) during YOPP. This will allow carrying out subsequent forecasting system experiments aimed at optimizing observing systems in the polar regions and providing insight into the impact of better polar observations on forecast skills in lower latitudes. With various activities and the involvement of a wide range of stakeholders, YOPP will contribute to the knowledge base needed to managing the opportunities and risks that come with polar climate change.

Effectiveness and environmental considerations for non-dispersant chemical countermeasures

International Nuclear Information System (INIS)

Walker, A.H.; Kucklick, J.H.; Michel, J.

1999-01-01

Mechanical countermeasures for oil spill response have various effectiveness and operational limitations under certain spill situations. This has led to an interest in and use of alternative treatment methods. This chapter reviews the potential utility of one such group, nondispersant chemical countermeasures, in controlling the adverse impacts from marine oil spills. The types of nondispersant chemical countermeasures presented here include: herding agents, emulsion treating agents, solidifiers, elasticity modifiers, and shoreline cleaning agents. Each countermeasure group is discussed separately to provide a definition, mechanism of action, and effectiveness and environmental considerations for the group. Where ever possible, examples are given of countermeasure use during an actual spill. In addition to the groups mentioned above, a few other treating agents are briefly described under the section 'Miscellaneous Agents' to illustrate other, less prominent types of chemical countermeasures. Non-dispersant chemical countermeasures appear to have discrete response niches, i.e. situations where the countermeasures are well-suited and offer potential benefits. The key is matching conditions for optimal effectiveness with the appropriate incident-specific characteristics and window of opportunity. The practical aspects of logistics are not addressed because, if their potential utility can be demonstrated, the resolution of these issues would follow. (author)

Challenges to studying the health effects of early life environmental chemical exposures on children's health.

Science.gov (United States)

Braun, Joseph M; Gray, Kimberly

2017-12-01

Epidemiological studies play an important role in quantifying how early life environmental chemical exposures influence the risk of childhood diseases. These studies face at least four major challenges that can produce noise when trying to identify signals of associations between chemical exposure and childhood health. Challenges include accurately estimating chemical exposure, confounding from causes of both exposure and disease, identifying periods of heightened vulnerability to chemical exposures, and determining the effects of chemical mixtures. We provide recommendations that will aid in identifying these signals with more precision.

Predicting Dynamical Crime Distribution From Environmental and Social Influences

Directory of Open Access Journals (Sweden)

Simon Garnier

2018-05-01

Full Text Available Understanding how social and environmental factors contribute to the spatio-temporal distribution of criminal activities is a fundamental question in modern criminology. Thanks to the development of statistical techniques such as Risk Terrain Modeling (RTM, it is possible to evaluate precisely the criminogenic contribution of environmental features to a given location. However, the role of social information in shaping the distribution of criminal acts is largely understudied by the criminological research literature. In this paper we investigate the existence of spatio-temporal correlations between successive robbery events, after controlling for environmental influences as estimated by RTM. We begin by showing that a robbery event increases the likelihood of future robberies at and in the neighborhood of its location. This event-dependent influence decreases exponentially with time and as an inverse function of the distance to the original event. We then combine event-dependence and environmental influences in a simulation model to predict robbery patterns at the scale of a large city (Newark, NJ. We show that this model significantly improves upon the predictions of RTM alone and of a model taking into account event-dependence only when tested against real data that were not used to calibrate either model. We conclude that combining risk from exposure (past event and vulnerability (environment, following from the Theory of Risky Places, when modeling crime distribution can improve crime suppression and prevention efforts by providing more accurate forecasting of the most likely locations of criminal events.

Chemical Transformation System: Cloud Based Cheminformatic Services to Support Integrated Environmental Modeling

Science.gov (United States)

Integrated Environmental Modeling (IEM) systems that account for the fate/transport of organics frequently require physicochemical properties as well as transformation products. A myriad of chemical property databases exist but these can be difficult to access and often do not co...

High-Throughput Dietary Exposure Predictions for Chemical Migrants from Food Packaging Materials

Science.gov (United States)

United States Environmental Protection Agency researchers have developed a Stochastic Human Exposure and Dose Simulation High -Throughput (SHEDS-HT) model for use in prioritization of chemicals under the ExpoCast program. In this research, new methods were implemented in SHEDS-HT...

Developing a predictive model for the chemical composition of soot nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Violi, Angela [Univ. of Michigan, Ann Arbor, MI (United States); Michelsen, Hope [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Hansen, Nils [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Wilson, Kevin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

2017-04-07

In order to provide the scientific foundation to enable technology breakthroughs in transportation fuel, it is important to develop a combustion modeling capability to optimize the operation and design of evolving fuels in advanced engines for transportation applications. The goal of this proposal is to develop a validated predictive model to describe the chemical composition of soot nanoparticles in premixed and diffusion flames. Atomistic studies in conjunction with state-of-the-art experiments are the distinguishing characteristics of this unique interdisciplinary effort. The modeling effort has been conducted at the University of Michigan by Prof. A. Violi. The experimental work has entailed a series of studies using different techniques to analyze gas-phase soot precursor chemistry and soot particle production in premixed and diffusion flames. Measurements have provided spatial distributions of polycyclic aromatic hydrocarbons and other gas-phase species and size and composition of incipient soot nanoparticles for comparison with model results. The experimental team includes Dr. N. Hansen and H. Michelsen at Sandia National Labs' Combustion Research Facility, and Dr. K. Wilson as collaborator at Lawrence Berkeley National Lab's Advanced Light Source. Our results show that the chemical and physical properties of nanoparticles affect the coagulation behavior in soot formation, and our results on an experimentally validated, predictive model for the chemical composition of soot nanoparticles will not only enhance our understanding of soot formation since but will also allow the prediction of particle size distributions under combustion conditions. These results provide a novel description of soot formation based on physical and chemical properties of the particles for use in the next generation of soot models and an enhanced capability for facilitating the design of alternative fuels and the engines they will power.

Environmental compatible cooling water treatment chemicals; Umweltvertraegliche Chemikalien in der Kuehlwasserkonditionierung

Energy Technology Data Exchange (ETDEWEB)

Gartiser, S; Urich, E

2002-02-01

In Germany about 32 billion m{sup 3}/a cooling water are discharged from industrial plants and power industry. These are conditioned partly with biocides, scaling and corrosion inhibitors. Within the research project the significance of cooling water chemicals was evaluated, identifying the chemicals from product information, calculating their loads from consumption data of more than 180 cooling plants and investigating the basic data needed for an environmental hazard assessment. Additionally the effects of cooling water samples and products were determined in biological test systems. Batch tests were performed under defined conditions in order to measure the inactivation of cooling water biocides. (orig.)

Predicting in vivo effect levels for repeat-dose systemic toxicity using chemical, biological, kinetic and study covariates.

Science.gov (United States)

Truong, Lisa; Ouedraogo, Gladys; Pham, LyLy; Clouzeau, Jacques; Loisel-Joubert, Sophie; Blanchet, Delphine; Noçairi, Hicham; Setzer, Woodrow; Judson, Richard; Grulke, Chris; Mansouri, Kamel; Martin, Matthew

2018-02-01

In an effort to address a major challenge in chemical safety assessment, alternative approaches for characterizing systemic effect levels, a predictive model was developed. Systemic effect levels were curated from ToxRefDB, HESS-DB and COSMOS-DB from numerous study types totaling 4379 in vivo studies for 1247 chemicals. Observed systemic effects in mammalian models are a complex function of chemical dynamics, kinetics, and inter- and intra-individual variability. To address this complex problem, systemic effect levels were modeled at the study-level by leveraging study covariates (e.g., study type, strain, administration route) in addition to multiple descriptor sets, including chemical (ToxPrint, PaDEL, and Physchem), biological (ToxCast), and kinetic descriptors. Using random forest modeling with cross-validation and external validation procedures, study-level covariates alone accounted for approximately 15% of the variance reducing the root mean squared error (RMSE) from 0.96 log 10 to 0.85 log 10  mg/kg/day, providing a baseline performance metric (lower expectation of model performance). A consensus model developed using a combination of study-level covariates, chemical, biological, and kinetic descriptors explained a total of 43% of the variance with an RMSE of 0.69 log 10  mg/kg/day. A benchmark model (upper expectation of model performance) was also developed with an RMSE of 0.5 log 10  mg/kg/day by incorporating study-level covariates and the mean effect level per chemical. To achieve a representative chemical-level prediction, the minimum study-level predicted and observed effect level per chemical were compared reducing the RMSE from 1.0 to 0.73 log 10  mg/kg/day, equivalent to 87% of predictions falling within an order-of-magnitude of the observed value. Although biological descriptors did not improve model performance, the final model was enriched for biological descriptors that indicated xenobiotic metabolism gene expression, oxidative stress, and

Laser Applications to Chemical, Security, and Environmental Analysis: introduction to the feature issue

International Nuclear Information System (INIS)

Dreizler, Andreas; Fried, Alan; Gord, James R.

2007-01-01

This Applied Optics feature issue on Laser Applications to Chemical, Security,and Environmental Analysis (LACSEA) highlights papers presented at theLACSEA 2006 Tenth Topical Meeting sponsored by the Optical Society ofAmerica

Laser applications to chemical, security, and environmental analysis: introduction to the feature issue.

Science.gov (United States)

Seeger, Thomas; Dreier, Thomas; Chen, Weidong; Kearny, Sean; Kulatilaka, Waruna

2017-04-10

This Applied Optics feature issue on laser applications to chemical, security, and environmental analysis (LACSEA) highlights papers presented at the LACSEA 2016 Fifteenth Topical Meeting sponsored by the Optical Society of America.

Disruption of the ‘disease triangle’ by chemical and physical environmental change

Science.gov (United States)

A. H. Chappelka; N. E. Grulke; L. De Kok

2015-01-01

The physical and chemical environment of the Earth has changed rapidly over the last 100 years and is predicted to continue to change into the foreseeable future. One of the main concerns with potential alterations in climate is the propensity for increases in the magnitude and frequency of extremes to occur. Even though precipitation is predicted to increase in some...

Bioaccumulation Potential Of Air Contaminants: Combining Biological Allometry, Chemical Equilibrium And Mass-Balances To Predict Accumulation Of Air Pollutants In Various Mammals

Energy Technology Data Exchange (ETDEWEB)

Veltman, Karin; McKone, Thomas E.; Huijbregts, Mark A.J.; Hendriks, A. Jan

2009-03-01

In the present study we develop and test a uniform model intended for single compartment analysis in the context of human and environmental risk assessment of airborne contaminants. The new aspects of the model are the integration of biological allometry with fugacity-based mass-balance theory to describe exchange of contaminants with air. The developed model is applicable to various mammalian species and a range of chemicals, while requiring few and typically well-known input parameters, such as the adult mass and composition of the species, and the octanol-water and air-water partition coefficient of the chemical. Accumulation of organic chemicals is typically considered to be a function of the chemical affinity forlipid components in tissues. Here, we use a generic description of chemical affinity for neutral and polar lipids and proteins to estimate blood-air partition coefficients (Kba) and tissue-air partition coefficients (Kta) for various mammals. This provides a more accurate prediction of blood-air partition coefficients, as proteins make up a large fraction of total blood components. The results show that 75percent of the modeled inhalation and exhalation rate constants are within a factor of 2 from independent empirical values for humans, rats and mice, and 87percent of the predicted blood-air partition coefficients are within a factor of 5 from empirical data. At steady-state, the bioaccumulation potential of air pollutants is shown to be mainly a function of the tissue-air partition coefficient and the biotransformation capacity of the species and depends weakly on the ventilation rate and the cardiac output of mammals.

Predicting farm-level animal populations using environmental and socioeconomic variables.

Science.gov (United States)

van Andel, Mary; Jewell, Christopher; McKenzie, Joanna; Hollings, Tracey; Robinson, Andrew; Burgman, Mark; Bingham, Paul; Carpenter, Tim

2017-09-15

Accurate information on the geographic distribution of domestic animal populations helps biosecurity authorities to efficiently prepare for and rapidly eradicate exotic diseases, such as Foot and Mouth Disease (FMD). Developing and maintaining sufficiently high-quality data resources is expensive and time consuming. Statistical modelling of population density and distribution has only begun to be applied to farm animal populations, although it is commonly used in wildlife ecology. We developed zero-inflated Poisson regression models in a Bayesian framework using environmental and socioeconomic variables to predict the counts of livestock units (LSUs) and of cattle on spatially referenced farm polygons in a commercially available New Zealand farm database, Agribase. Farm-level counts of cattle and of LSUs varied considerably by region, because of the heterogeneous farming landscape in New Zealand. The amount of high quality pasture per farm was significantly associated with the presence of both cattle and LSUs. Internal model validation (predictive performance) showed that the models were able to predict the count of the animal population on groups of farms that were located in randomly selected 3km zones with a high level of accuracy. Predicting cattle or LSU counts on individual farms was less accurate. Predicted counts were statistically significantly more variable for farms that were contract grazing dry stock, such as replacement dairy heifers and dairy cattle not currently producing milk, compared with other farm types. This analysis presents a way to predict numbers of LSUs and cattle for farms using environmental and socio-economic data. The technique has the potential to be extrapolated to predicting other pastoral based livestock species. Copyright © 2017 Elsevier B.V. All rights reserved.

Environmental Comparison of Biobased Chemicals from Glutamic Acid with Their Petrochemical Equivalents

NARCIS (Netherlands)

Lammens, T.M.; Potting, J.; Sanders, J.P.M.; Boer, de I.J.M.

2011-01-01

Glutamic acid is an important constituent of waste streams from biofuels production. It is an interesting starting material for the synthesis of biobased chemicals, thereby decreasing the dependency on fossil fuels. The objective of this paper was to compare the environmental impact of four biobased

Environmental comparison of biobased chemicals from glutamic acid with their petrochemical equivalents

NARCIS (Netherlands)

Lammens, T.M.; Potting, J.; Sanders, J.P.M.; Boer, de I.J.M.

2012-01-01

Glutamic acid is an important constituent of waste streams from biofuels production. It is an interesting starting material for the synthesis of biobased chemicals, thereby decreasing the dependency on fossil fuels. The objective of this paper was to compare the environmental impact of four biobased

SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network

International Nuclear Information System (INIS)

Shen Yang; Bax, Ad

2010-01-01

NMR chemical shifts provide important local structural information for proteins and are key in recently described protein structure generation protocols. We describe a new chemical shift prediction program, SPARTA+, which is based on artificial neural networking. The neural network is trained on a large carefully pruned database, containing 580 proteins for which high-resolution X-ray structures and nearly complete backbone and 13 C β chemical shifts are available. The neural network is trained to establish quantitative relations between chemical shifts and protein structures, including backbone and side-chain conformation, H-bonding, electric fields and ring-current effects. The trained neural network yields rapid chemical shift prediction for backbone and 13 C β atoms, with standard deviations of 2.45, 1.09, 0.94, 1.14, 0.25 and 0.49 ppm for δ 15 N, δ 13 C', δ 13 C α , δ 13 C β , δ 1 H α and δ 1 H N , respectively, between the SPARTA+ predicted and experimental shifts for a set of eleven validation proteins. These results represent a modest but consistent improvement (2-10%) over the best programs available to date, and appear to be approaching the limit at which empirical approaches can predict chemical shifts.

Predictive performance of the human Cell Line Activation Test (h-CLAT) for lipophilic chemicals with high octanol-water partition coefficients.

Science.gov (United States)

Takenouchi, Osamu; Miyazawa, Masaaki; Saito, Kazutoshi; Ashikaga, Takao; Sakaguchi, Hitoshi

2013-01-01

To meet the urgent need for a reliable alternative test for predicting skin sensitizing potential of many chemicals, we have developed a cell-based in vitro test, human Cell Line Activation Test (h-CLAT). However, the predictive performance for lipophilic chemicals in the h-CLAT still remains relatively unknown. Moreover, it's suggested that low water solubility of chemicals might induce false negative outcomes. Thus, in this study, we tested relatively low water soluble 37 chemicals with log Kow values above and below 3.5 in the h-CLAT. The small-scale assessment resulted in nine false negative outcomes for chemicals with log Kow values greater than 3.5. We then created a dataset of 143 chemicals by combining the existing dataset of 106 chemicals and examined the predictive performance of the h-CLAT for chemicals with a log Kow of less than 3.5; a total of 112 chemicals from the 143 chemicals in the dataset. The sensitivity and overall accuracy for the 143 chemicals were 83% and 80%, respectively. In contrast, sensitivity and overall accuracy for the 112 chemicals with log Kow values below 3.5 improved to 94% and 88%, respectively. These data suggested that the h-CLAT could successfully detect sensitizers with log Kow values up to 3.5. When chemicals with log Kow values greater than 3.5 that were deemed positive by h-CLAT were included with the 112 chemicals, the sensitivity and accuracy in terms of the resulting applicable 128 chemicals out of the 143 chemicals became 95% and 88%, respectively. The use of log Kow values gave the h-CLAT a higher predictive performance. Our results demonstrated that the h-CLAT could predict sensitizing potential of various chemicals, which contain lipophilic chemicals using a large-scale chemical dataset.

A Proposal for Assessing Study Quality: Biomonitoring, Environmental Epidemiology, and Short-Lived Chemicals (BEES-C) Instrument

Science.gov (United States)

The quality of exposure assessment is a major determinant of the overall quality of any environmental epidemiology study. The use of biomonitoring as a tool for assessing exposure to ubiquitous chemicals with short physiologic half-lives began relatively recently. These chemicals...

Environmental Management Plan for the Chemical Engineering Laboratory (LIQ) of the National University of Colombia, Bogotá

OpenAIRE

Javier Gama Chávez; Martha Lozano García; Paulo César Narváez Rincón; Óscar Javier Suárez Medina

2004-01-01

An Enviromental Management Plan was formulated with the objective of improving the environmental performance of the Chemical Engineering Laboratory (LIQ). The plan was supported on the principles established by the ISO 140001 standard. In a first step, an environmental politic was proposed. Next, by means of an initial review of the laboratory, the most significant impacts related to the activities developed in the Laboratory were identified: dangerous chemical wastes accumulation, water cont...

Characterization and prediction of chemical functions and weight fractions in consumer products

Directory of Open Access Journals (Sweden)

Kristin K. Isaacs

Full Text Available Assessing exposures from the thousands of chemicals in commerce requires quantitative information on the chemical constituents of consumer products. Unfortunately, gaps in available composition data prevent assessment of exposure to chemicals in many products. Here we propose filling these gaps via consideration of chemical functional role. We obtained function information for thousands of chemicals from public sources and used a clustering algorithm to assign chemicals into 35 harmonized function categories (e.g., plasticizers, antimicrobials, solvents. We combined these functions with weight fraction data for 4115 personal care products (PCPs to characterize the composition of 66 different product categories (e.g., shampoos. We analyzed the combined weight fraction/function dataset using machine learning techniques to develop quantitative structure property relationship (QSPR classifier models for 22 functions and for weight fraction, based on chemical-specific descriptors (including chemical properties. We applied these classifier models to a library of 10196 data-poor chemicals. Our predictions of chemical function and composition will inform exposure-based screening of chemicals in PCPs for combination with hazard data in risk-based evaluation frameworks. As new information becomes available, this approach can be applied to other classes of products and the chemicals they contain in order to provide essential consumer product data for use in exposure-based chemical prioritization. Keywords: Chemical function, Exposure modeling, Chemical prioritization, Consumer products, Cosmetics, ExpoCast

Engineering Education: Environmental and Chemical Engineering or Technology Curricula--A European Perspective

Science.gov (United States)

Glavic, Peter; Lukman, Rebeka; Lozano, Rodrigo

2009-01-01

Over recent years, universities have been incorporating sustainable development (SD) into their systems, including their curricula. This article analyses the incorporation of SD into the curricula of chemical and environmental engineering or technology bachelor degrees at universities in the European Union (EU) and European Free Trade Association…

Environmental Management Plan for the Chemical Engineering Laboratory (LIQ of the National University of Colombia, Bogotá

Directory of Open Access Journals (Sweden)

Javier Gama Chávez

2004-01-01

Full Text Available An Enviromental Management Plan was formulated with the objective of improving the environmental performance of the Chemical Engineering Laboratory (LIQ. The plan was supported on the principles established by the ISO 140001 standard. In a first step, an environmental politic was proposed. Next, by means of an initial review of the laboratory, the most significant impacts related to the activities developed in the Laboratory were identified: dangerous chemical wastes accumulation, water contamination by effusions generation and air contamination. These impacts were the base for formulating following and control programs, furthermire, a training an communication program was done. All the programs, including the requiered documents and procedures, were published in the Environmental Management Plan and the Environmental Procedures Manual.

Development of computer program ENMASK for prediction of residual environmental masking-noise spectra, from any three independent environmental parameters

Energy Technology Data Exchange (ETDEWEB)

Chang, Y.-S.; Liebich, R. E.; Chun, K. C.

2000-03-31

Residual environmental sound can mask intrusive4 (unwanted) sound. It is a factor that can affect noise impacts and must be considered both in noise-impact studies and in noise-mitigation designs. Models for quantitative prediction of sensation level (audibility) and psychological effects of intrusive noise require an input with 1/3 octave-band spectral resolution of environmental masking noise. However, the majority of published residual environmental masking-noise data are given with either octave-band frequency resolution or only single A-weighted decibel values. A model has been developed that enables estimation of 1/3 octave-band residual environmental masking-noise spectra and relates certain environmental parameters to A-weighted sound level. This model provides a correlation among three environmental conditions: measured residual A-weighted sound-pressure level, proximity to a major roadway, and population density. Cited field-study data were used to compute the most probable 1/3 octave-band sound-pressure spectrum corresponding to any selected one of these three inputs. In turn, such spectra can be used as an input to models for prediction of noise impacts. This paper discusses specific algorithms included in the newly developed computer program ENMASK. In addition, the relative audibility of the environmental masking-noise spectra at different A-weighted sound levels is discussed, which is determined by using the methodology of program ENAUDIBL.

Mutagenic effect of ionizing radiation and chemical and environmental agents in Tradescantia

International Nuclear Information System (INIS)

Cebulska-Wasilewska, A.

1988-01-01

The studies covered the following problems: an influence of some environmental agents on the mutagenic effectiveness of ionizing radiation, interaction between ionizing radiation and chemical mutagens in the induction of somatic mutations and also an application of Tradescantia model system for biological monitoring. The studies showed that the pretreatment of Tradescantia plants with sodium fluoride or the modification of the soil composition with dolomite admixture, visibly influences plants radiosensitivity. The analysis of the changes in the dose-response curves suggested that the employed agents were influencing in different ways the repair processes of the DNA. The studies on the interaction between agents proved that the synergistic effect occurs in case of combined action of ionizing radiation with such chemical mutagens as ethyl methansulfonate or 1,2 dibromomethane. It was also discovered that in the range of low doses the effect was proportional to radiation dose and total exposition to chemical mutagen. The field application of Tradescantia method defined the mutagenicity of air pollution in the Cracow area. The highest frequencies of mutations were detected after the Chernobyl accident and after the damage of the filters in the Pharmaceutical Plant. The applied method was evaluated in respect of its usefulness for biological monitoring of environmental pollution. 163 refs. (author)

The Tox21 robotic platform for the assessment of environmental chemicals--from vision to reality.

Science.gov (United States)

Attene-Ramos, Matias S; Miller, Nicole; Huang, Ruili; Michael, Sam; Itkin, Misha; Kavlock, Robert J; Austin, Christopher P; Shinn, Paul; Simeonov, Anton; Tice, Raymond R; Xia, Menghang

2013-08-01

Since its establishment in 2008, the US Tox21 inter-agency collaboration has made great progress in developing and evaluating cellular models for the evaluation of environmental chemicals as a proof of principle. Currently, the program has entered its production phase (Tox21 Phase II) focusing initially on the areas of modulation of nuclear receptors and stress response pathways. During Tox21 Phase II, the set of chemicals to be tested has been expanded to nearly 10,000 (10K) compounds and a fully automated screening platform has been implemented. The Tox21 robotic system combined with informatics efforts is capable of screening and profiling the collection of 10K environmental chemicals in triplicate in a week. In this article, we describe the Tox21 screening process, compound library preparation, data processing, and robotic system validation. Published by Elsevier Ltd.

Prediction uncertainty of environmental change effects on temperate European biodiversity

NARCIS (Netherlands)

Dormann, C.; Schweiger, O.; Arens, P.F.P.; Augenstein, I.; Aviron, S.; Bailey, D.; Baudry, J.; Billeter, R.; Bugter, R.J.F.; Bukacek, R.; Burel, F.; Cerny, M.; Cock, de R.; Blust, de G.; DeFilippi, R.; Diekotter, T.; Dirksen, J.; Durka, W.; Edwards, P.J.; Frenzel, M.; Hamersky, R.; Hendrickx, F.; Herzog, F.; Klotz, S.; Koolstra, B.J.H.; Lausch, A.; Coeur, Le D.; Liira, J.; Maelfait, J.P.; Opdam, P.; Roubalova, M.; Schermann, A.; Schermann, N.; Schmidt, T.; Smulders, M.J.M.; Speelmans, M.; Simova, P.; Verboom, J.; Wingerden, van W.K.R.E.; Zobel, M.

2008-01-01

Observed patterns of species richness at landscape scale (gamma diversity) cannot always be attributed to a specific set of explanatory variables, but rather different alternative explanatory statistical models of similar quality may exist. Therefore predictions of the effects of environmental

Predicting invertebrate assemblage composition from harvesting pressure and environmental characteristics on tropical reef flats

Science.gov (United States)

Jimenez, H.; Dumas, P.; Ponton, D.; Ferraris, J.

2012-03-01

Invertebrates represent an essential component of coral reef ecosystems; they are ecologically important and a major resource, but their assemblages remain largely unknown, particularly on Pacific islands. Understanding their distribution and building predictive models of community composition as a function of environmental variables therefore constitutes a key issue for resource management. The goal of this study was to define and classify the main environmental factors influencing tropical invertebrate distributions in New Caledonian reef flats and to test the resulting predictive model. Invertebrate assemblages were sampled by visual counting during 2 years and 2 seasons, then coupled to different environmental conditions (habitat composition, hydrodynamics and sediment characteristics) and harvesting status (MPA vs. non-MPA and islets vs. coastal flats). Environmental conditions were described by a principal component analysis (PCA), and contributing variables were selected. Permutational analysis of variance (PERMANOVA) was used to test the effects of different factors (status, flat, year and season) on the invertebrate assemblage composition. Multivariate regression trees (MRT) were then used to hierarchically classify the effects of environmental and harvesting variables. MRT model explained at least 60% of the variation in structure of invertebrate communities. Results highlighted the influence of status (MPA vs. non-MPA) and location (islet vs. coastal flat), followed by habitat composition, organic matter content, hydrodynamics and sampling year. Predicted assemblages defined by indicator families were very different for each environment-exploitation scenario and correctly matched a calibration data matrix. Predictions from MRT including both environmental variables and harvesting pressure can be useful for management of invertebrates in coral reef environments.

Predicting on-site environmental impacts of municipal engineering works

International Nuclear Information System (INIS)

Gangolells, Marta; Casals, Miquel; Forcada, Núria; Macarulla, Marcel

2014-01-01

The research findings fill a gap in the body of knowledge by presenting an effective way to evaluate the significance of on-site environmental impacts of municipal engineering works prior to the construction stage. First, 42 on-site environmental impacts of municipal engineering works were identified by means of a process-oriented approach. Then, 46 indicators and their corresponding significance limits were determined on the basis of a statistical analysis of 25 new-build and remodelling municipal engineering projects. In order to ensure the objectivity of the assessment process, direct and indirect indicators were always based on quantitative data from the municipal engineering project documents. Finally, two case studies were analysed and found to illustrate the practical use of the proposed model. The model highlights the significant environmental impacts of a particular municipal engineering project prior to the construction stage. Consequently, preventive actions can be planned and implemented during on-site activities. The results of the model also allow a comparison of proposed municipal engineering projects and alternatives with respect to the overall on-site environmental impact and the absolute importance of a particular environmental aspect. These findings are useful within the framework of the environmental impact assessment process, as they help to improve the identification and evaluation of on-site environmental aspects of municipal engineering works. The findings may also be of use to construction companies that are willing to implement an environmental management system or simply wish to improve on-site environmental performance in municipal engineering projects. -- Highlights: • We present a model to predict the environmental impacts of municipal engineering works. • It highlights significant on-site environmental impacts prior to the construction stage. • Findings are useful within the environmental impact assessment process. • They also

Predicting on-site environmental impacts of municipal engineering works

Energy Technology Data Exchange (ETDEWEB)

Gangolells, Marta, E-mail: marta.gangolells@upc.edu; Casals, Miquel, E-mail: miquel.casals@upc.edu; Forcada, Núria, E-mail: nuria.forcada@upc.edu; Macarulla, Marcel, E-mail: marcel.macarulla@upc.edu

2014-01-15

The research findings fill a gap in the body of knowledge by presenting an effective way to evaluate the significance of on-site environmental impacts of municipal engineering works prior to the construction stage. First, 42 on-site environmental impacts of municipal engineering works were identified by means of a process-oriented approach. Then, 46 indicators and their corresponding significance limits were determined on the basis of a statistical analysis of 25 new-build and remodelling municipal engineering projects. In order to ensure the objectivity of the assessment process, direct and indirect indicators were always based on quantitative data from the municipal engineering project documents. Finally, two case studies were analysed and found to illustrate the practical use of the proposed model. The model highlights the significant environmental impacts of a particular municipal engineering project prior to the construction stage. Consequently, preventive actions can be planned and implemented during on-site activities. The results of the model also allow a comparison of proposed municipal engineering projects and alternatives with respect to the overall on-site environmental impact and the absolute importance of a particular environmental aspect. These findings are useful within the framework of the environmental impact assessment process, as they help to improve the identification and evaluation of on-site environmental aspects of municipal engineering works. The findings may also be of use to construction companies that are willing to implement an environmental management system or simply wish to improve on-site environmental performance in municipal engineering projects. -- Highlights: • We present a model to predict the environmental impacts of municipal engineering works. • It highlights significant on-site environmental impacts prior to the construction stage. • Findings are useful within the environmental impact assessment process. • They also

IMPROVING THE ENVIRONMENTAL PERFORMANCE OF CHEMICAL PROCESSES THROUGH THE USE OF INFORMATION TECHNOLOGY

Science.gov (United States)

Efforts are currently underway at the USEPA to develop information technology applications to improve the environmental performance of the chemical process industry. These efforts include the use of genetic algorithms to optimize different process options for minimal environmenta...

Interaction of Physical and Chemical Processes Controlling the Environmental Fate and Transport of Lampricides Through Stream-Hyporheic Systems

Science.gov (United States)

Hixson, J.; Ward, A. S.; Schmadel, N.; McConville, M.; Remucal, C.

2016-12-01

The transport and fate of contaminants of emerging concern through the environment is complicated by the heterogeneity of natural systems and the unique reaction pathways of individual compounds. Our current evaluation of risk is often simplified to controls assumed to be homogeneous in space and time. However, we know spatial heterogeneity and time-variable reaction rates complicate predictions of environmental transport and fate, and therefore risk. These complications are the result of the interactions between the physical and chemical systems and the time-variable equilibrium that exists between the two. Compounds that interact with both systems, such as photolytic compounds, require that both components are fully understood in order to predict transport and fate. Release of photolytic compounds occurs through both unintentional releases and intentional loadings. Evaluating risks associated with unintentional releases and implementing best management practices for intentional releases requires an in-depth understanding of the sensitivity of photolytic compounds to external controls. Lampricides, such as 3-trifluoromethyl-4-nitrophenol (TFM), are broadly applied in the Great Lakes system to control the population of invasive sea lamprey. Over-dosing can yield fish kills and other detrimental impacts. Still, planning accounts for time of passage and dilution, but not the interaction of the physical and chemical systems (i.e., storage in the hyporheic zone and time-variable decay rates). In this study, we model a series of TFM applications to test the efficacy of dosing as a function of system characteristics. Overall, our results demonstrate the complexity associated with photo-sensitive compounds through stream-hyporheic systems, and highlight the need to better understand how physical and chemical systems interact to control transport and fate in the environment.

SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network

Energy Technology Data Exchange (ETDEWEB)

Shen Yang; Bax, Ad, E-mail: bax@nih.go [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

2010-09-15

NMR chemical shifts provide important local structural information for proteins and are key in recently described protein structure generation protocols. We describe a new chemical shift prediction program, SPARTA+, which is based on artificial neural networking. The neural network is trained on a large carefully pruned database, containing 580 proteins for which high-resolution X-ray structures and nearly complete backbone and {sup 13}C{sup {beta}} chemical shifts are available. The neural network is trained to establish quantitative relations between chemical shifts and protein structures, including backbone and side-chain conformation, H-bonding, electric fields and ring-current effects. The trained neural network yields rapid chemical shift prediction for backbone and {sup 13}C{sup {beta}} atoms, with standard deviations of 2.45, 1.09, 0.94, 1.14, 0.25 and 0.49 ppm for {delta}{sup 15}N, {delta}{sup 13}C', {delta}{sup 13}C{sup {alpha}}, {delta}{sup 13}C{sup {beta}}, {delta}{sup 1}H{sup {alpha}} and {delta}{sup 1}H{sup N}, respectively, between the SPARTA+ predicted and experimental shifts for a set of eleven validation proteins. These results represent a modest but consistent improvement (2-10%) over the best programs available to date, and appear to be approaching the limit at which empirical approaches can predict chemical shifts.

Integrated Environmental Risk Assessment and Whole-Process Management System in Chemical Industry Parks

OpenAIRE

Shao, Chaofeng; Yang, Juan; Tian, Xiaogang; Ju, Meiting; Huang, Lei

2013-01-01

Chemical industry parks in China are considered high-risk areas because they present numerous risks that can damage the environment, such as pollution incidents. In order to identify the environmental risks and the principal risk factors in these areas, we have developed a simple physical model of a regional environmental risk field (ERF) using existing dispersal patterns and migration models. The regional ERF zoning was also conducted and a reference value for diagnostic methods was develope...

Economic consequences of the German environmental liability act: Capital market response for the chemical industry

OpenAIRE

Bartsch, Elga

1997-01-01

The Environmental Liability Act (Umwelthaftungsgesetz) enacted January 1, 1991 is claimed to have substantially tightened the environmental liability regime in Germany. The economic consequences of the amendment of the German environmental liability legislation initiated by the Sandoz accident are investigated for a portfolio of firms in the chemical industry. By means of an event study it is determined whether the UmweltHG has led to a revision of expectations regarding the profitability of ...

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...

Impacts of Environmental Nanoparticles on Chemical, Biological and Hydrological Processes in Terrestrial Ecosystems

Energy Technology Data Exchange (ETDEWEB)

Qafoku, Nikolla

2012-01-01

This chapter provides insights on nanoparticle (NP) influence or control on the extent and timescales of single or coupled physical, chemical, biological and hydrological reactions and processes that occur in terrestrial ecosystems. Examples taken from the literature that show how terrestrial NPs may determine the fate of the aqueous and sorbed (adsorbed or precipitated) chemical species of nutrients and contaminants, are also included in this chapter. Specifically, in the first section, chapter objectives, term definitions and discussions on size-dependent properties, the origin and occurrence of NP in terrestrial ecosystems and NP toxicity, are included. In the second section, the topic of the binary interactions of NPs of different sizes, shapes, concentrations and ages with the soil solution chemical species is covered, focusing on NP formation, stability, aggregation, ability to serve as sorbents, or surface-mediated precipitation catalysts, or electron donors and acceptors. In the third section, aspects of the interactions in the ternary systems composed of environmental NP, nutrient/contaminant chemical species, and the soil/sediment matrix are discussed, focusing on the inhibitory and catalytic effects of environmental NP on nutrient/contaminant advective mobility and mass transfer, adsorption and desorption, dissolution and precipitation and redox reactions that occur in terrestrial ecosystems. These three review sections are followed by a short summary of future research needs and directions, the acknowledgements, the list of the references, and the figures.

Modern sample preparation techniques for gas chromatography-mass spectrometry analysis of environmental markers of chemical warfare agents use

NARCIS (Netherlands)

Terzic, O.; de Voogt, P.; Banoub, J.

2014-01-01

The chapter introduces problematics of on-site chemical analysis in the investigations of past chemical warfare agents (CWA) events. An overview of primary environmental degradation pathways of CWA leading to formation of chemical markers of their use is given. Conventional and modern sample

Nonradiological chemical pathway analysis and identification of chemicals of concern for environmental monitoring at the Hanford Site

International Nuclear Information System (INIS)

Blanton, M.L.; Cooper, A.T.; Castleton, K.J.

1995-11-01

Pacific Northwest's Surface Environmental Surveillance Project (SESP) is an ongoing effort tot design, review, and conducted monitoring on and off the Hanford site. Chemicals of concern that were selected are listed. Using modeled exposure pathways, the offsite cancer incidence and hazard quotient were calculated and a retrospective pathway analysis performed to estimate what onsite concentrations would be required in the soil for each chemical of concern and other detected chemicals that would be required to obtain an estimated offsite human-health risk of 1.0E-06 cancer incidence or 1.0 hazard quotient. This analysis indicates that current nonradiological chemical contamination occurring on the site does not pose a significant offsite human-health risk; the highest cancer incidence to the offsite maximally exposed individual was from arsenic (1.76E-10); the highest hazard quotient was chromium(VI) (1.48E-04). The most sensitive pathways of exposure were surfacewater and aquatic food consumption. Combined total offsite excess cancer incidence was 2.09E-10 and estimated hazard quotient was 2.40E-04. Of the 17 identified chemicals of concern, the SESP does not currently (routinely) monitor arsenic, benzo(a)pyrene, bis(2- ethylhexyl)phthalate (BEHP), and chrysene. Only 3 of the chemicals of concern (arsenic, BEHP, chloroform) could actually occur in onsite soil at concern high enough to cause a 1.0E-06 excess cancer incidence or a 1.0 hazard index for a given offsite exposure pathway. During the retrospective analysis, 20 other chemicals were also evaluated; only vinyl chloride and thallium could reach targeted offsite risk values

Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

International Nuclear Information System (INIS)

Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; Lilienfeld, O. Anatole von; Müller, Klaus-Robert; Tkatchenko, Alexandre

2015-01-01

Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the 'holy grail' of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies

Chemical Transformation System: Cloud Based Cheminformatic Services to Support Integrated Environmental Modeling (proceedings)

Science.gov (United States)

Integrated Environmental Modeling (IEM) systems that account for the fate/transport of organics frequently require physicochemical properties as well as transformation products. A myriad of chemical property databases exist but these can be difficult to access and often do not co...

Group contribution modelling for the prediction of safety-related and environmental properties

DEFF Research Database (Denmark)

Frutiger, Jerome; Abildskov, Jens; Sin, Gürkan

warming potential and ozone depletion potential. Process safety studies and environmental assessments rely on accurate property data. Safety data such as flammability limits, heat of combustion or auto ignition temperature play an important role in quantifying the risk of fire and explosions among others......We present a new set of property prediction models based on group contributions to predict major safety-related and environmental properties for organic compounds. The predicted list of properties includes lower and upper flammability limits, heat of combustion, auto ignition temperature, global...... models like group contribution (GC) models can estimate data. However, the estimation needs to be accurate, reliable and as little time-consuming as possible so that the models can be used on the fly. In this study the Marrero and Gani group contribution (MR GC) method has been used to develop the models...

Shuttle sonic boom - Technology and predictions. [environmental impact

Science.gov (United States)

Holloway, P. F.; Wilhold, G. A.; Jones, J. H.; Garcia, F., Jr.; Hicks, R. M.

1973-01-01

Because the shuttle differs significantly in both geometric and operational characteristics from conventional supersonic aircraft, estimation of sonic boom characteristics required a new technology base. The prediction procedures thus developed are reviewed. Flight measurements obtained for both the ascent and entry phases of the Apollo 15 and 16 and for the ascent phase only of the Apollo 17 missions are presented which verify the techniques established for application to shuttle. Results of extensive analysis of the sonic boom overpressure characteristics completed to date are presented which indicate that this factor of the shuttle's environmental impact is predictable, localized, of short duration and acceptable. Efforts are continuing to define the shuttle sonic boom characteristics to a fine level of detail based on the final system design.

Reevaluation of 1999 Health-Based Environmental Screening Levels (HBESLs) for Chemical Warfare Agents

Energy Technology Data Exchange (ETDEWEB)

Watson, Annetta Paule [ORNL; Dolislager, Fredrick G [ORNL

2007-05-01

This report evaluates whether new information and updated scientific models require that changes be made to previously published health-based environmental soil screening levels (HBESLs) and associated environmental fate/breakdown information for chemical warfare agents (USACHPPM 1999). Specifically, the present evaluation describes and compares changes that have been made since 1999 to U.S. Environmental Protection Agency (EPA) risk assessment models, EPA exposure assumptions, as well as to specific chemical warfare agent parameters (e.g., toxicity values). Comparison was made between screening value estimates recalculated with current assumptions and earlier health-based environmental screening levels presented in 1999. The chemical warfare agents evaluated include the G-series and VX nerve agents and the vesicants sulfur mustard (agent HD) and Lewisite (agent L). In addition, key degradation products of these agents were also evaluated. Study findings indicate that the combined effect of updates and/or changes to EPA risk models, EPA default exposure parameters, and certain chemical warfare agent toxicity criteria does not result in significant alteration to the USACHPPM (1999) health-based environmental screening level estimates for the G-series and VX nerve agents or the vesicant agents HD and L. Given that EPA's final position on separate Tier 1 screening levels for indoor and outdoor worker screening assessments has not yet been released as of May 2007, the study authors find that the 1999 screening level estimates (see Table ES.1) are still appropriate and protective for screening residential as well as nonresidential sites. As such, risk management decisions made on the basis of USACHPPM (1999) recommendations do not require reconsideration. While the 1999 HBESL values are appropriate for continued use as general screening criteria, the updated '2007' estimates (presented below) that follow the new EPA protocols currently under development

Chemical cosmology

CERN Document Server

Boeyens, Jan CA

2010-01-01

The composition of the most remote objects brought into view by the Hubble telescope can no longer be reconciled with the nucleogenesis of standard cosmology and the alternative explanation, in terms of the LAMBDA-Cold-Dark-Matter model, has no recognizable chemical basis. A more rational scheme, based on the chemistry and periodicity of atomic matter, opens up an exciting new interpretation of the cosmos in terms of projective geometry and general relativity. The response of atomic structure to environmental pressure predicts non-Doppler cosmical redshifts and equilibrium nucleogenesis by alp

Microalgae as embedded environmental monitors

International Nuclear Information System (INIS)

Ogburn, Zachary L.; Vogt, Frank

2017-01-01

environment. The achieved precision of concentration predictions were a few percent of the measurement range. Moreover, the Predictor Surface itself allows for a chemical interpretation of the cells' response to a shift in their chemical environment. This will open new approaches to study the link between concentration levels in an ecosystem and the biological consequences for this ecosystem. - Graphical abstract: Novel Predictor Surfaces describe how the IR signature of e.g. the marine microalgae Nannochloropsis oculata changes as a function of their chemical environment. By means of these nonlinear calibration models, for instance atmospheric CO 2 can be quantified accurately. - Highlights: • Live microalgae cells act as in-situ biological monitors for environmental parameters. • The novel ‘Predictor Surface’ utilizes nonlinear responses of microalgae to shifting environments for concentration prediction. • Predictor Surfaces enable studies of algal biomass' chemical responds to environmental changes. • Atmospheric CO 2 and nitrate dissolved in marine ecosystems can be accurately quantified.

Novel view on predicting acute toxicity: Decomposing toxicity data in species vulnerability and chemical potency.

NARCIS (Netherlands)

Jager, D.T.; Posthuma, L.; Zwart, D.D.; van de Meent, D.

2007-01-01

Chemical risk assessment usually applies empirical methods to predict toxicant effects on different species. We propose a more mechanism-oriented approach, and introduce a method to decompose toxicity data in a contribution from the chemical (potency) and from the exposed species (vulnerability). We

Predicting the risk of toxic blooms of golden alga from cell abundance and environmental covariates

Science.gov (United States)

Patino, Reynaldo; VanLandeghem, Matthew M.; Denny, Shawn

2016-01-01

Golden alga (Prymnesium parvum) is a toxic haptophyte that has caused considerable ecological damage to marine and inland aquatic ecosystems worldwide. Studies focused primarily on laboratory cultures have indicated that toxicity is poorly correlated with the abundance of golden alga cells. This relationship, however, has not been rigorously evaluated in the field where environmental conditions are much different. The ability to predict toxicity using readily measured environmental variables and golden alga abundance would allow managers rapid assessments of ichthyotoxicity potential without laboratory bioassay confirmation, which requires additional resources to accomplish. To assess the potential utility of these relationships, several a priori models relating lethal levels of golden alga ichthyotoxicity to golden alga abundance and environmental covariates were constructed. Model parameters were estimated using archived data from four river basins in Texas and New Mexico (Colorado, Brazos, Red, Pecos). Model predictive ability was quantified using cross-validation, sensitivity, and specificity, and the relative ranking of environmental covariate models was determined by Akaike Information Criterion values and Akaike weights. Overall, abundance was a generally good predictor of ichthyotoxicity as cross validation of golden alga abundance-only models ranged from ∼ 80% to ∼ 90% (leave-one-out cross-validation). Environmental covariates improved predictions, especially the ability to predict lethally toxic events (i.e., increased sensitivity), and top-ranked environmental covariate models differed among the four basins. These associations may be useful for monitoring as well as understanding the abiotic factors that influence toxicity during blooms.

Cobalt doped antimony oxide nano-particles based chemical sensor and photo-catalyst for environmental pollutants

Energy Technology Data Exchange (ETDEWEB)

Jamal, Aslam [Centre for Advanced Materials and Nano-Engineering (CAMNE) and Department of Chemistry, Faculty of Sciences and Arts, Najran University, P. O. Box 1988, Najran 11001 (Saudi Arabia); Rahman, Mohammed M. [Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, P.O. Box 80203, Jeddah 21589 (Saudi Arabia); Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589 (Saudi Arabia); Khan, Sher Bahadar, E-mail: drkhanmarwat@gmail.com [Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, P.O. Box 80203, Jeddah 21589 (Saudi Arabia); Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589 (Saudi Arabia); Faisal, Mohd. [Centre for Advanced Materials and Nano-Engineering (CAMNE) and Department of Chemistry, Faculty of Sciences and Arts, Najran University, P. O. Box 1988, Najran 11001 (Saudi Arabia); Akhtar, Kalsoom [Division of Nano Sciences and Department of Chemistry, Ewha Womans University, Seoul 120-750 (Korea, Republic of); Rub, Malik Abdul; Asiri, Abdullah M.; Al-Youbi, Abdulrahman O. [Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, P.O. Box 80203, Jeddah 21589 (Saudi Arabia); Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589 (Saudi Arabia)

2012-11-15

Graphical abstract: A dichloromethane chemical sensor using cobalt antimony oxides has been fabricated. This sensor showed high sensitivity and will be a useful candidate for environmental and health monitoring. Also it showed high photo-catalytic activity and can be a good candidate as a photo-catalyst for organic hazardous materials. Highlights: Black-Right-Pointing-Pointer Reusable chemical sensor. Black-Right-Pointing-Pointer Green environmental and eco-friendly chemi-sensor. Black-Right-Pointing-Pointer High sensitivity. Black-Right-Pointing-Pointer Good candidate for environmental and health monitoring. - Abstract: Cobalt doped antimony oxide nano-particles (NPs) have been synthesized by hydrothermal process and structurally characterized by utilizing X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM) and Fourier transforms infrared spectrophotometer (FT-IR) which revealed that the synthesized cobalt antimony oxides (CoSb{sub 2}O{sub 6}) are well crystalline nano-particles with an average particles size of 26 {+-} 10 nm. UV-visible absorption spectra ({approx}286 nm) were used to investigate the optical properties of CoSb{sub 2}O{sub 6}. The chemical sensing of CoSb{sub 2}O{sub 6} NPs have been primarily investigated by I-V technique, where dichloromethane is used as a model compound. The analytical performance of dichloromethane chemical sensor exhibits high sensitivity (1.2432 {mu}A cm{sup -2} mM{sup -1}) and a large linear dynamic range (1.0 {mu}M-0.01 M) in short response time (10 s). The photo catalytic activity of the synthesized CoSb{sub 2}O{sub 6} nano-particles was evaluated by degradation of acridine orange (AO), which degraded 58.37% in 200 min. These results indicate that CoSb{sub 2}O{sub 6} nano-particles can play an excellent research impact in the environmental field.

Prediction of Xaa-Pro peptide bond conformation from sequence and chemical shifts

Energy Technology Data Exchange (ETDEWEB)

Shen Yang; Bax, Ad, E-mail: bax@nih.go [National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Laboratory of Chemical Physics (United States)

2010-03-15

We present a program, named Promega, to predict the Xaa-Pro peptide bond conformation on the basis of backbone chemical shifts and the amino acid sequence. Using a chemical shift database of proteins of known structure together with the PDB-extracted amino acid preference of cis Xaa-Pro peptide bonds, a cis/trans probability score is calculated from the backbone and {sup 13}C{sup {beta}} chemical shifts of the proline and its neighboring residues. For an arbitrary number of input chemical shifts, which may include Pro-{sup 13}C{sup {gamma}}, Promega calculates the statistical probability that a Xaa-Pro peptide bond is cis. Besides its potential as a validation tool, Promega is particularly useful for studies of larger proteins where Pro-{sup 13}C{sup {gamma}} assignments can be challenging, and for on-going efforts to determine protein structures exclusively on the basis of backbone and {sup 13}C{sup {beta}} chemical shifts.

Role of environmental stress in the physiological response to chemical toxicants

International Nuclear Information System (INIS)

Gordon, C.J.

2003-01-01

Environmental physiology is the study of the physiological mechanisms that allow animals to cope with and adapt to changes in temperature, humidity, atmospheric pressure, and other natural factors of their physical environment. Nearly all toxicological and pharmacological studies are performed in resting (i.e., non exercising) experimental animals acclimatized to standard environmental conditions that are usually considered ideal to the animal's physiological well-being. These ideal test conditions are clearly not representative of the fluctuations in the natural environment encountered by humans and other animals on a day-to-day basis. It behooves the toxicologist, especially those interested in extrapolating experimental data from laboratory animals to humans, to consider how variations in the natural environment will alter physiological responses to toxicants. Temperature and exercise are the two most well-studied parameters in the fields of environmental physiology and toxicology. In general, high temperatures exacerbate the toxic effects of many environmental toxicants. Moreover, exercising subjects are generally more vulnerable to airborne toxic agents. The prospect of global warming also warrants a better assessment of how higher environmental temperatures may impact on the response of humans and other species to toxic chemicals. Hence, this paper and accompanying papers from the proceedings of a symposium focus on the salient aspects of the interaction between environmental stress and physiological response to toxic agents with particular emphasis on temperature and exercise

Predictive Models for Carcinogenicity and Mutagenicity ...

Science.gov (United States)

Mutagenicity and carcinogenicity are endpoints of major environmental and regulatory concern. These endpoints are also important targets for development of alternative methods for screening and prediction due to the large number of chemicals of potential concern and the tremendous cost (in time, money, animals) of rodent carcinogenicity bioassays. Both mutagenicity and carcinogenicity involve complex, cellular processes that are only partially understood. Advances in technologies and generation of new data will permit a much deeper understanding. In silico methods for predicting mutagenicity and rodent carcinogenicity based on chemical structural features, along with current mutagenicity and carcinogenicity data sets, have performed well for local prediction (i.e., within specific chemical classes), but are less successful for global prediction (i.e., for a broad range of chemicals). The predictivity of in silico methods can be improved by improving the quality of the data base and endpoints used for modelling. In particular, in vitro assays for clastogenicity need to be improved to reduce false positives (relative to rodent carcinogenicity) and to detect compounds that do not interact directly with DNA or have epigenetic activities. New assays emerging to complement or replace some of the standard assays include VitotoxTM, GreenScreenGC, and RadarScreen. The needs of industry and regulators to assess thousands of compounds necessitate the development of high-t

Health and environmental threats associated with the destruction of chemical weapons.

Science.gov (United States)

Matousek, Jirí

2006-09-01

Still existing arsenals of chemical weapons (CW) pose not only security threats for possible use in hostilities by state actors or misuse by terrorists but also safety threats to humans and biota due to leakages and possible accidents. The Chemical Weapons Convention (CWC) commits the States Parties (SPs) to destroy CW using technologies taking into consideration human health and environmental protection. It does not allow methods, routinely used up to the 1970s, such as earth burial, open-pit burning, and sea dumping. Long-term health and environmental threats and some accidents that have already occurred in the known localities of the sea-dumped and earth-buried arsenals of Nazi-German armed forces in the Baltic Region and of Imperial Japanese forces in the Far East Region are analyzed according to the impact of major CW and ammunition types (i.e., sulfur mustard--HD, tabun--GA, arsenicals--DA, DC, DM, arsine oil, and chloroacetophenone--CN). Any possible operations and handling with CW envisaged by the CWC as well as their verification are summarized taking into account the health threat they pose. CW and toxic armament waste to be destroyed and applied technologies (both developed and under current use in operational CW destruction facilities [CWDF]) are reviewed as are systems of health safety and environmental protection of the destruction/demilitarization stems from the extraordinary high toxicity of supertoxic lethal agents in man and biota. Problems of currently used Russian and U.S. standards for maximum allowable workplace concentrations and general population limits and possibilities of their determination by available analytical instrumentation are discussed.

Environmental risk prediction and emergency plan for liquid ammonia leakage fault

International Nuclear Information System (INIS)

He Zhanfei; Lian Guoxi; Zhang Yuntao; Sun Juan; Du Juan

2014-01-01

Taking liquid ammonia storage in a uranium production process as an example, a multi-puff Gassian model was used to predict and analyze the environmental risk under the scenario of the maximum credible accident as well as the most unfavorable weather conditions. According to the results of prediction, the suggestions for safety evacuation and evacuation way were made, thus providing theoretical basis and technical guideline for uranium mine making risk management and contingency plan. (authors)

Use of plant cell cultures to study the metabolism of environmental chemicals

International Nuclear Information System (INIS)

Sandermann, H. Jr.; Scheel, D.; von der Trenck, T.

1984-01-01

The metabolism of the following environmental chemicals has been studied in cell suspension cultures of wheat (Triticum aestivum L.) and soybean (Glycine max L.):2, 4-dichlorophenoxyacetic acid (2,4-D), 2,4,5-trichlorophenoxyacetic acid (2,4,5-T), hexachlorobenzene, pentachlorophenol, diethylhexylphthalate , benzo [alpha] pyrene, and DDT. All chemicals tested, including the persistent ones, were partially metabolized. Polar conjugates predominated in all cases. A covalent incorporation into lignin could be demonstrated for 2,4-D and pentachlorophenol. A specific deposition in the cellular vacuole could be demonstrated for the beta-D-glucopyranoside conjugates derived from 2,4-D. A rapid assay procedure to evaluate the metabolism of a given 14 C-labeled chemical in plant cell suspension cultures is described. This procedure requires about 1 week, and the reproducibility of the results obtained has been assessed

PROXIMAL: a method for Prediction of Xenobiotic Metabolism.

Science.gov (United States)

Yousofshahi, Mona; Manteiga, Sara; Wu, Charmian; Lee, Kyongbum; Hassoun, Soha

2015-12-22

Contamination of the environment with bioactive chemicals has emerged as a potential public health risk. These substances that may cause distress or disease in humans can be found in air, water and food supplies. An open question is whether these chemicals transform into potentially more active or toxic derivatives via xenobiotic metabolizing enzymes expressed in the body. We present a new prediction tool, which we call PROXIMAL (Prediction of Xenobiotic Metabolism) for identifying possible transformation products of xenobiotic chemicals in the liver. Using reaction data from DrugBank and KEGG, PROXIMAL builds look-up tables that catalog the sites and types of structural modifications performed by Phase I and Phase II enzymes. Given a compound of interest, PROXIMAL searches for substructures that match the sites cataloged in the look-up tables, applies the corresponding modifications to generate a panel of possible transformation products, and ranks the products based on the activity and abundance of the enzymes involved. PROXIMAL generates transformations that are specific for the chemical of interest by analyzing the chemical's substructures. We evaluate the accuracy of PROXIMAL's predictions through case studies on two environmental chemicals with suspected endocrine disrupting activity, bisphenol A (BPA) and 4-chlorobiphenyl (PCB3). Comparisons with published reports confirm 5 out of 7 and 17 out of 26 of the predicted derivatives for BPA and PCB3, respectively. We also compare biotransformation predictions generated by PROXIMAL with those generated by METEOR and Metaprint2D-react, two other prediction tools. PROXIMAL can predict transformations of chemicals that contain substructures recognizable by human liver enzymes. It also has the ability to rank the predicted metabolites based on the activity and abundance of enzymes involved in xenobiotic transformation.

A framework for the use of single-chemical transcriptomics data in predicting the hazards associated with complex mixtures of polycyclic aromatic hydrocarbons.

Science.gov (United States)

Labib, Sarah; Williams, Andrew; Kuo, Byron; Yauk, Carole L; White, Paul A; Halappanavar, Sabina

2017-07-01

The assumption of additivity applied in the risk assessment of environmental mixtures containing carcinogenic polycyclic aromatic hydrocarbons (PAHs) was investigated using transcriptomics. MutaTMMouse were gavaged for 28 days with three doses of eight individual PAHs, two defined mixtures of PAHs, or coal tar, an environmentally ubiquitous complex mixture of PAHs. Microarrays were used to identify differentially expressed genes (DEGs) in lung tissue collected 3 days post-exposure. Cancer-related pathways perturbed by the individual or mixtures of PAHs were identified, and dose-response modeling of the DEGs was conducted to calculate gene/pathway benchmark doses (BMDs). Individual PAH-induced pathway perturbations (the median gene expression changes for all genes in a pathway relative to controls) and pathway BMDs were applied to models of additivity [i.e., concentration addition (CA), generalized concentration addition (GCA), and independent action (IA)] to generate predicted pathway-specific dose-response curves for each PAH mixture. The predicted and observed pathway dose-response curves were compared to assess the sensitivity of different additivity models. Transcriptomics-based additivity calculation showed that IA accurately predicted the pathway perturbations induced by all mixtures of PAHs. CA did not support the additivity assumption for the defined mixtures; however, GCA improved the CA predictions. Moreover, pathway BMDs derived for coal tar were comparable to BMDs derived from previously published coal tar-induced mouse lung tumor incidence data. These results suggest that in the absence of tumor incidence data, individual chemical-induced transcriptomics changes associated with cancer can be used to investigate the assumption of additivity and to predict the carcinogenic potential of a mixture.

Concentrations of Environmental Chemicals in Urine and Blood Samples of Children from San Luis Potosí, Mexico.

Science.gov (United States)

Perez-Maldonado, Ivan N; Ochoa-Martinez, Angeles C; Orta-Garcia, Sandra T; Ruiz-Vera, Tania; Varela-Silva, Jose A

2017-08-01

Human biomonitoring (HBM) is an appreciated tool used to evaluate human exposure to environmental, occupational or lifestyle chemicals. Therefore, the aim of this study was to evaluate the exposure levels for environmental chemicals in urine and blood samples of children from San Luis Potosí, Mexico (SLP). This study identifies environmental chemicals of concern such as: arsenic (45.0 ± 15.0 µg/g creatinine), lead (5.40 ± 2.80 µg/dL), t,t-muconic acid (266 ± 220 µg/g creatinine), 1-hydroxypyrene (0.25 ± 0.15 µmol/mol creatinine), PBDEs (28.0 ± 15.0 ng/g lipid), and PCBs (33.0 ± 16.0 ng/g lipid). On the other hand, low mercury (1.25 ± 1.00 µg/L), hippuric acid (0.38 ± 0.15 µg/g creatinine) and total DDT (130 ± 35 ng/g lipid) exposure levels were found. This preliminary study showed the tool's utility, as the general findings revealed chemicals of concern. Moreover, this screening exhibited the need for HBM in the general population of SLP.

Chemical agnostic hazard prediction: Statistical inference of toxicity pathways - data for Figure 2

Data.gov (United States)

U.S. Environmental Protection Agency — This dataset comprises one SigmaPlot 13 file containing measured survival data and survival data predicted from the model coefficients selected by the LASSO...

1998 Chemical Technology Division Annual Technical Report. Applying chemical innovation to environmental problems

International Nuclear Information System (INIS)

Ackerman, J.P.; Einziger, R.E.; Gay, E.C.; Green, D.W.; Miller, J.F.

1999-01-01

The Chemical Technology (CMT) Division is a diverse technical organization with principal emphases in environmental management and development of advanced energy sources. The Division conducts research and development in three general areas: (1) development of advanced power sources for stationary and transportation applications and for consumer electronics, (2) management of high-level and low-level nuclear wastes and hazardous wastes, and (3) electrometallurgical treatment of spent nuclear fuel. The Division also performs basic research in catalytic chemistry involving molecular energy resources, mechanisms of ion transport in lithium battery electrolytes, and the chemistry of technology-relevant materials. In addition, the Division operates the Analytical Chemistry Laboratory, which conducts research in analytical chemistry and provides analytical services for programs at Argonne National Laboratory (ANL) and other organizations. Technical highlights of the Division's activities during 1998 are presented

Evaluation of 309 environmental chemicals using a mouse embryonic stem cell adherent cell differentiation and cytotoxicity assay.

Directory of Open Access Journals (Sweden)

Kelly J Chandler

Full Text Available The vast landscape of environmental chemicals has motivated the need for alternative methods to traditional whole-animal bioassays in toxicity testing. Embryonic stem (ES cells provide an in vitro model of embryonic development and an alternative method for assessing developmental toxicity. Here, we evaluated 309 environmental chemicals, mostly food-use pesticides, from the ToxCast™ chemical library using a mouse ES cell platform. ES cells were cultured in the absence of pluripotency factors to promote spontaneous differentiation and in the presence of DMSO-solubilized chemicals at different concentrations to test the effects of exposure on differentiation and cytotoxicity. Cardiomyocyte differentiation (α,β myosin heavy chain; MYH6/MYH7 and cytotoxicity (DRAQ5™/Sapphire700™ were measured by In-Cell Western™ analysis. Half-maximal activity concentration (AC₅₀ values for differentiation and cytotoxicity endpoints were determined, with 18% of the chemical library showing significant activity on either endpoint. Mining these effects against the ToxCast Phase I assays (∼500 revealed significant associations for a subset of chemicals (26 that perturbed transcription-based activities and impaired ES cell differentiation. Increased transcriptional activity of several critical developmental genes including BMPR2, PAX6 and OCT1 were strongly associated with decreased ES cell differentiation. Multiple genes involved in reactive oxygen species signaling pathways (NRF2, ABCG2, GSTA2, HIF1A were strongly associated with decreased ES cell differentiation as well. A multivariate model built from these data revealed alterations in ABCG2 transporter was a strong predictor of impaired ES cell differentiation. Taken together, these results provide an initial characterization of metabolic and regulatory pathways by which some environmental chemicals may act to disrupt ES cell growth and differentiation.

Relative proportions of polycyclic aromatic hydrocarbons differ between accumulation bioassays and chemical methods to predict bioavailability

Energy Technology Data Exchange (ETDEWEB)

Gomez-Eyles, Jose L., E-mail: j.l.gomezeyles@reading.ac.u [University of Reading, School of Human and Environmental Sciences, Department of Soil Science, Reading RG6 6DW, Berkshire (United Kingdom); Collins, Chris D.; Hodson, Mark E. [University of Reading, School of Human and Environmental Sciences, Department of Soil Science, Reading RG6 6DW, Berkshire (United Kingdom)

2010-01-15

Chemical methods to predict the bioavailable fraction of organic contaminants are usually validated in the literature by comparison with established bioassays. A soil spiked with polycyclic aromatic hydrocarbons (PAHs) was aged over six months and subjected to butanol, cyclodextrin and tenax extractions as well as an exhaustive extraction to determine total PAH concentrations at several time points. Earthworm (Eisenia fetida) and rye grass root (Lolium multiflorum) accumulation bioassays were conducted in parallel. Butanol extractions gave the best relationship with earthworm accumulation (r{sup 2} <= 0.54, p <= 0.01); cyclodextrin, butanol and acetone-hexane extractions all gave good predictions of accumulation in rye grass roots (r{sup 2} <= 0.86, p <= 0.01). However, the profile of the PAHs extracted by the different chemical methods was significantly different (p < 0.01) to that accumulated in the organisms. Biota accumulated a higher proportion of the heavier 4-ringed PAHs. It is concluded that bioaccumulation is a complex process that cannot be predicted by measuring the bioavailable fraction alone. - The ability of chemical methods to predict PAH accumulation in Eisenia fetida and Lolium multiflorum was hindered by the varied metabolic fate of the different PAHs within the organisms.

Evaluation of an adherent mouse embryonic stem cell in vitro assay to predict developmental toxicity of ToxCast chemicals.

Science.gov (United States)

The potential for most environmental chemicals to produce developmental toxicity is unknown. Mouse embryonic stem cell (mESC) assays are an alternative in vitro model to assess chemicals. The chemical space evaluated using mESC and compared to in vivo is limited. We used an adher...

Assessing environmental quality status by integrating chemical and biological effect data: The Cartagena coastal zone as a case.

Science.gov (United States)

Martínez-Gómez, Concepción; Fernández, Beatriz; Robinson, Craig D; Campillo, J Antonio; León, Víctor M; Benedicto, José; Hylland, Ketil; Vethaak, A Dick

2017-03-01

Cartagena coastal zone (W Mediterranean) was chosen for a practical case study to investigate the suitability of an integrated indicator framework for marine monitoring and assessment of chemicals and their effects, which was developed by ICES and OSPAR. Red mullet (Mullus barbatus) and the Mediterranean mussel (Mytilus galloprovincialis) were selected as target species. Concentrations of contaminants in sediment and biota, and contaminant-related biomarkers were analysed. To assess environmental quality in the Cartagena coastal zone with respect to chemical pollution, data were assessed using available assessment criteria, and then integrated for different environmental matrices. A qualitative scoring method was used to rank the overall assessments into selected categories and to evaluate the confidence level of the final integrated assessment. The ICES/OSPAR integrated assessment framework, originally designed for the North Atlantic, was found to be applicable for Mediterranean species and environmental matrices. Further development of assessment criteria of chemical and biological parameters in sediments and target species from the Mediterranean will, however, be required before this framework can be fully applied for determining Good Environmental Status (GES) of the Marine Strategy Framework Directive in these regions. Copyright © 2016 Elsevier Ltd. All rights reserved.

Beyond size : Predicting engagement in environmental management practices of Dutch SMEs

NARCIS (Netherlands)

Uhlaner, L.M.; Berent-Braun, M.M.; Jeurissen, R.J.M.; Wit, de G.

2012-01-01

This study focuses on the prediction of the engagement of small- and medium-sized enterprises (SMEs) in environmental management practices, based on a random sample of 689 SMEs. The study finds that several endogenous factors, including tangibility of sector, firm size, innovative orientation,

Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS

NARCIS (Netherlands)

Schröder, B.; Santos, L.M.N.B.F.; Alves da Rocha, M.A.; Oliveira, M.B.; Marrucho, I.M.; Coutinho, J.A.P.

2010-01-01

The methodology for the prediction of properties of environmental relevance of polycyclic aromatic hydrocarbons based on the conductor-like screening model for real solvents (COSMO-RS/COSMOtherm) is presented and evaluated, with a special focus on the aqueous solubility of polycyclic aromatic

Microalgae as embedded environmental monitors

Energy Technology Data Exchange (ETDEWEB)

Ogburn, Zachary L.; Vogt, Frank, E-mail: fvogt@utk.edu

2017-02-15

concentration dissolved in their growing environment. The achieved precision of concentration predictions were a few percent of the measurement range. Moreover, the Predictor Surface itself allows for a chemical interpretation of the cells' response to a shift in their chemical environment. This will open new approaches to study the link between concentration levels in an ecosystem and the biological consequences for this ecosystem. - Graphical abstract: Novel Predictor Surfaces describe how the IR signature of e.g. the marine microalgae Nannochloropsis oculata changes as a function of their chemical environment. By means of these nonlinear calibration models, for instance atmospheric CO{sub 2} can be quantified accurately. - Highlights: • Live microalgae cells act as in-situ biological monitors for environmental parameters. • The novel ‘Predictor Surface’ utilizes nonlinear responses of microalgae to shifting environments for concentration prediction. • Predictor Surfaces enable studies of algal biomass' chemical responds to environmental changes. • Atmospheric CO{sub 2} and nitrate dissolved in marine ecosystems can be accurately quantified.

Protein backbone chemical shifts predicted from searching a database for torsion angle and sequence homology

International Nuclear Information System (INIS)

Shen Yang; Bax, Ad

2007-01-01

Chemical shifts of nuclei in or attached to a protein backbone are exquisitely sensitive to their local environment. A computer program, SPARTA, is described that uses this correlation with local structure to predict protein backbone chemical shifts, given an input three-dimensional structure, by searching a newly generated database for triplets of adjacent residues that provide the best match in φ/ψ/χ 1 torsion angles and sequence similarity to the query triplet of interest. The database contains 15 N, 1 H N , 1 H α , 13 C α , 13 C β and 13 C' chemical shifts for 200 proteins for which a high resolution X-ray (≤2.4 A) structure is available. The relative importance of the weighting factors for the φ/ψ/χ 1 angles and sequence similarity was optimized empirically. The weighted, average secondary shifts of the central residues in the 20 best-matching triplets, after inclusion of nearest neighbor, ring current, and hydrogen bonding effects, are used to predict chemical shifts for the protein of known structure. Validation shows good agreement between the SPARTA-predicted and experimental shifts, with standard deviations of 2.52, 0.51, 0.27, 0.98, 1.07 and 1.08 ppm for 15 N, 1 H N , 1 H α , 13 C α , 13 C β and 13 C', respectively, including outliers

Environmental Sciences Division: Summaries of research in FY 1995

Energy Technology Data Exchange (ETDEWEB)

NONE

1996-09-01

This report focuses on research in global change, as well as environmental remediation. Global change research investigates the following: distribution and balance of radiative heat energy; identification of the sources and sinks of greenhouse gases; and prediction of changes in the climate and concomitant ecological effects. Environmental remediation develops the basic understanding needed to remediate soils, sediments, and ground water that have undergone radioactive and chemical contamination.

Development and Analysis of Group Contribution Plus Models for Property Prediction of Organic Chemical Systems

DEFF Research Database (Denmark)

Mustaffa, Azizul Azri

for the GIPs are then used in the UNIFAC model to calculate activity coefficients. This approach can increase the application range of any “host” UNIFAC model by providing a reliable predictive model towards fast and efficient product development. This PhD project is focused on the analysis and further......Prediction of properties is important in chemical process-product design. Reliable property models are needed for increasingly complex and wider range of chemicals. Group-contribution methods provide useful tool but there is a need to validate them and improve their accuracy when complex chemicals...... are present in the mixtures. In accordance with that, a combined group-contribution and atom connectivity approach that is able to extend the application range of property models has been developed for mixture properties. This so-called Group-ContributionPlus (GCPlus) approach is a hybrid model which combines...

Environmental and health hazard ranking and assessment of plastic polymers based on chemical composition

Energy Technology Data Exchange (ETDEWEB)

Lithner, Delilah, E-mail: delilah.lithner@gmail.com; Larsson, Ake; Dave, Goeran

2011-08-15

Plastics constitute a large material group with a global annual production that has doubled in 15 years (245 million tonnes in 2008). Plastics are present everywhere in society and the environment, especially the marine environment, where large amounts of plastic waste accumulate. The knowledge of human and environmental hazards and risks from chemicals associated with the diversity of plastic products is very limited. Most chemicals used for producing plastic polymers are derived from non-renewable crude oil, and several are hazardous. These may be released during the production, use and disposal of the plastic product. In this study the environmental and health hazards of chemicals used in 55 thermoplastic and thermosetting polymers were identified and compiled. A hazard ranking model was developed for the hazard classes and categories in the EU classification and labelling (CLP) regulation which is based on the UN Globally Harmonized System. The polymers were ranked based on monomer hazard classifications, and initial assessments were made. The polymers that ranked as most hazardous are made of monomers classified as mutagenic and/or carcinogenic (category 1A or 1B). These belong to the polymer families of polyurethanes, polyacrylonitriles, polyvinyl chloride, epoxy resins, and styrenic copolymers. All have a large global annual production (1-37 million tonnes). A considerable number of polymers (31 out of 55) are made of monomers that belong to the two worst of the ranking model's five hazard levels, i.e. levels IV-V. The polymers that are made of level IV monomers and have a large global annual production (1-5 million tonnes) are phenol formaldehyde resins, unsaturated polyesters, polycarbonate, polymethyl methacrylate, and urea-formaldehyde resins. This study has identified hazardous substances used in polymer production for which the risks should be evaluated for decisions on the need for risk reduction measures, substitution, or even phase out

Epigenetic Effects of Environmental Chemicals Bisphenol A and Phthalates

Directory of Open Access Journals (Sweden)

Steven Shoei-Lung Li

2012-08-01

Full Text Available The epigenetic effects on DNA methylation, histone modification, and expression of non-coding RNAs (including microRNAs of environmental chemicals such as bisphenol A (BPA and phthalates have expanded our understanding of the etiology of human complex diseases such as cancers and diabetes. Multiple lines of evidence from in vitro and in vivo models have established that epigenetic modifications caused by in utero exposure to environmental toxicants can induce alterations in gene expression that may persist throughout life. Epigenetics is an important mechanism in the ability of environmental chemicals to influence health and disease, and BPA and phthalates are epigenetically toxic. The epigenetic effect of BPA was clearly demonstrated in viable yellow mice by decreasing CpG methylation upstream of the Agouti gene, and the hypomethylating effect of BPA was prevented by maternal dietary supplementation with a methyl donor like folic acid or the phytoestrogen genistein. Histone H3 was found to be trimethylated at lysine 27 by BPA effect on EZH2 in a human breast cancer cell line and mice. BPA exposure of human placental cell lines has been shown to alter microRNA expression levels, and specifically, miR-146a was strongly induced by BPA treatment. In human breast cancer MCF7 cells, treatment with the phthalate BBP led to demethylation of estrogen receptor (ESR1 promoter-associated CpG islands, indicating that altered ESR1 mRNA expression by BBP is due to aberrant DNA methylation. Maternal exposure to phthalate DEHP was also shown to increase DNA methylation and expression levels of DNA methyltransferases in mouse testis. Further, some epigenetic effects of BPA and phthalates in female rats were found to be transgenerational. Finally, the available new technologies for global analysis of epigenetic alterations will provide insight into the extent and patterns of alterations between human normal and diseased tissues.

Quantum Chemical Prediction of Equilibrium Acidities of Ureas, Deltamides, Squaramides, and Croconamides.

Science.gov (United States)

Ho, Junming; Zwicker, Vincent E; Yuen, Karen K Y; Jolliffe, Katrina A

2017-10-06

Robust quantum chemical methods are employed to predict the pK a 's of several families of dual hydrogen-bonding organocatalysts/anion receptors, including deltamides and croconamides as well as their thio derivatives. The average accuracy of these predictions is ∼1 pK a unit and allows for a comparison of the acidity between classes of receptors and for quantitative studies of substituent effects. These computational insights further explain the relationship between pK a and chloride anion affinity of these receptors that will be important for designing future anion receptors and organocatalysts.

Maximum Likelihood Method for Predicting Environmental Conditions from Assemblage Composition: The R Package bio.infer

Directory of Open Access Journals (Sweden)

Lester L. Yuan

2007-06-01

Full Text Available This paper provides a brief introduction to the R package bio.infer, a set of scripts that facilitates the use of maximum likelihood (ML methods for predicting environmental conditions from assemblage composition. Environmental conditions can often be inferred from only biological data, and these inferences are useful when other sources of data are unavailable. ML prediction methods are statistically rigorous and applicable to a broader set of problems than more commonly used weighted averaging techniques. However, ML methods require a substantially greater investment of time to program algorithms and to perform computations. This package is designed to reduce the effort required to apply ML prediction methods.

HTTK R Package v1.5 - Identifying populations sensitive to environmental chemicals by simulating toxicokinetic variability

Data.gov (United States)

U.S. Environmental Protection Agency — httk: High-Throughput Toxicokinetics Functions and data tables for simulation and statistical analysis of chemical toxicokinetics ("TK") using data obtained from...

Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks

Energy Technology Data Exchange (ETDEWEB)

Shen Yang; Bax, Ad, E-mail: bax@nih.gov [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

2013-07-15

A new program, TALOS-N, is introduced for predicting protein backbone torsion angles from NMR chemical shifts. The program relies far more extensively on the use of trained artificial neural networks than its predecessor, TALOS+. Validation on an independent set of proteins indicates that backbone torsion angles can be predicted for a larger, {>=}90 % fraction of the residues, with an error rate smaller than ca 3.5 %, using an acceptance criterion that is nearly two-fold tighter than that used previously, and a root mean square difference between predicted and crystallographically observed ({phi}, {psi}) torsion angles of ca 12 Masculine-Ordinal-Indicator . TALOS-N also reports sidechain {chi}{sup 1} rotameric states for about 50 % of the residues, and a consistency with reference structures of 89 %. The program includes a neural network trained to identify secondary structure from residue sequence and chemical shifts.

Predicting oil and gas compositional yields via chemical structure-chemical yield modeling (CS-CYM): Part 1 - Concepts and implementation

Energy Technology Data Exchange (ETDEWEB)

Freund, H.; Walters, C.C.; Kelemen, S.R.; Siskin, M.; Gorbaty, M.L.; Curry, D.J.; Bence, A.E. [ExxonMobil Research & Engineering Co., Annandale, NJ (United States)

2007-07-01

We have developed a method to calculate the amounts and composition of products resulting from the thermal decomposition of a solid complex carbonaceous material. This procedure provides a means of using laboratory measurements of complex carbonaceous solids to construct a representative model of its chemical structure (CS) that is then coupled with elementary reaction pathways to predict the chemical yield (CY) upon thermal decomposition. Data from elemental analysis, H, N, O, S, solid state {sup 13}C NMR, X-ray photoelectron spectroscopy (XPS), sulfur X-ray absorption structure spectroscopy (XANES), and pyrolysis-gas chromatography (GC) are used to constrain the construction of core molecular structures representative of the complex carbonaceous material. These core structures are expanded stochastically to describe large macromolecules ({gt} 10{sup 6} cores with similar to 10{sup 6} atoms) with bulk properties that match the experimental results. Gas, liquid and solid product yields, resulting from thermal decomposition, are calculated by identifying reactive functional groups within the CS stochastic ensemble and imposing a reaction network constrained by fundamental thermodynamics and kinetics. An expulsion model is added to the decomposition model to calculate the chemical products in open and closed systems. Product yields may then be predicted under a wide range of time-temperature conditions used in rapid laboratory pyrolysis experiments, refinery processes, or geologic maturation.

Externalizing problems in childhood and adolescence predict subsequent educational achievement but for different genetic and environmental reasons.

Science.gov (United States)

Lewis, Gary J; Asbury, Kathryn; Plomin, Robert

2017-03-01

Childhood behavior problems predict subsequent educational achievement; however, little research has examined the etiology of these links using a longitudinal twin design. Moreover, it is unknown whether genetic and environmental innovations provide incremental prediction for educational achievement from childhood to adolescence. We examined genetic and environmental influences on parental ratings of behavior problems across childhood (age 4) and adolescence (ages 12 and 16) as predictors of educational achievement at age 16 using a longitudinal classical twin design. Shared-environmental influences on anxiety, conduct problems, and peer problems at age 4 predicted educational achievement at age 16. Genetic influences on the externalizing behaviors of conduct problems and hyperactivity at age 4 predicted educational achievement at age 16. Moreover, novel genetic and (to a lesser extent) nonshared-environmental influences acting on conduct problems and hyperactivity emerged at ages 12 and 16, adding to the genetic prediction from age 4. These findings demonstrate that genetic and shared-environmental factors underpinning behavior problems in early childhood predict educational achievement in midadolescence. These findings are consistent with the notion that early-childhood behavior problems reflect the initiation of a life-course persistent trajectory with concomitant implications for social attainment. However, we also find evidence that genetic and nonshared-environment innovations acting on behavior problems have implications for subsequent educational achievement, consistent with recent work arguing that adolescence represents a sensitive period for socioaffective development. © 2016 The Authors. Journal of Child Psychology and Psychiatry published by John Wiley & Sons Ltd on behalf of Association for Child and Adolescent Mental Health.

Semen parameters can be predicted from environmental factors and lifestyle using artificial intelligence methods.

Science.gov (United States)

Girela, Jose L; Gil, David; Johnsson, Magnus; Gomez-Torres, María José; De Juan, Joaquín

2013-04-01

Fertility rates have dramatically decreased in the last two decades, especially in men. It has been described that environmental factors as well as life habits may affect semen quality. In this paper we use artificial intelligence techniques in order to predict semen characteristics resulting from environmental factors, life habits, and health status, with these techniques constituting a possible decision support system that can help in the study of male fertility potential. A total of 123 young, healthy volunteers provided a semen sample that was analyzed according to the World Health Organization 2010 criteria. They also were asked to complete a validated questionnaire about life habits and health status. Sperm concentration and percentage of motile sperm were related to sociodemographic data, environmental factors, health status, and life habits in order to determine the predictive accuracy of a multilayer perceptron network, a type of artificial neural network. In conclusion, we have developed an artificial neural network that can predict the results of the semen analysis based on the data collected by the questionnaire. The semen parameter that is best predicted using this methodology is the sperm concentration. Although the accuracy for motility is slightly lower than that for concentration, it is possible to predict it with a significant degree of accuracy. This methodology can be a useful tool in early diagnosis of patients with seminal disorders or in the selection of candidates to become semen donors.

Toward seamless weather-climate and environmental prediction

Science.gov (United States)

Brunet, Gilbert

2016-04-01

Over the last decade or so, predicting the weather, climate and atmospheric composition has emerged as one of the most important areas of scientific endeavor. This is partly because the remarkable increase in skill of current weather forecasts has made society more and more dependent on them day to day for a whole range of decision making. And it is partly because climate change is now widely accepted and the realization is growing rapidly that it will affect every person in the world profoundly, either directly or indirectly. One of the important endeavors of our societies is to remain at the cutting-edge of modelling and predicting the evolution of the fully coupled environmental system: atmosphere (weather and composition), oceans, land surface (physical and biological), and cryosphere. This effort will provide an increasingly accurate and reliable service across all the socio-economic sectors that are vulnerable to the effects of adverse weather and climatic conditions, whether now or in the future. This emerging challenge was at the center of the World Weather Open Science Conference (Montreal, 2014).The outcomes of the conference are described in the World Meteorological Organization (WMO) book: Seamless Prediction of the Earth System: from Minutes to Months, (G. Brunet, S. Jones, P. Ruti Eds., WMO-No. 1156, 2015). It is freely available on line at the WMO website. We will discuss some of the outcomes of the conference for the WMO World Weather Research Programme (WWRP) and Global Atmospheric Watch (GAW) long term goals and provide examples of seamless modelling and prediction across a range of timescales at convective and sub-kilometer scales for regional coupled forecasting applications at Environment and Climate Change Canada (ECCC).

Fragment-based {sup 13}C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

Energy Technology Data Exchange (ETDEWEB)

Hartman, Joshua D.; Beran, Gregory J. O., E-mail: gregory.beran@ucr.edu [Department of Chemistry, University of California, Riverside, California 92521 (United States); Monaco, Stephen; Schatschneider, Bohdan [The Pennsylvania State University, The Eberly Campus, 2201 University Dr, Lemont Furnace, Pennsylvania 15456 (United States)

2015-09-14

We assess the quality of fragment-based ab initio isotropic {sup 13}C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic {sup 13}C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readily in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.

Chemical behaviour of heavy metals and their bioavailability and toxicity to organisms: implications for environmental quality criteria

CSIR Research Space (South Africa)

Pretorius, PJ

2001-09-01

Full Text Available Observed mortalities of Daphnia pulex exposed to a single concentration of zinc in different test waters are explained in terms of the chemical behaviour of zinc in solution, as predicted by chemical speciation modelling. Multivariate correlation...

Chemical approaches to understanding the environmental behavior of Pu, Np, and Tc

International Nuclear Information System (INIS)

Bondietti, E.A.

1978-01-01

Some topics discussed are as follows: speciation behavior of Pu, Np, and Tc; thermodynamic and radiochemical behavior; sorption studies with soils; Pu oxidation states in fresh water; Np oxidation states in soils; effect of oxidation state of Tc on environmental transport predictions; and thermodynamic calculations of Tc speciation

Conducting Polymers in the Fields of Energy, Environmental Remediation, and Chemical-Chiral Sensors.

Science.gov (United States)

Ibanez, Jorge G; Rincón, Marina E; Gutierrez-Granados, Silvia; Chahma, M'hamed; Jaramillo-Quintero, Oscar A; Frontana-Uribe, Bernardo A

2018-05-09

Conducting polymers (CPs), thanks to their unique properties, structures made on-demand, new composite mixtures, and possibility of deposit on a surface by chemical, physical, or electrochemical methodologies, have shown in the last years a renaissance and have been widely used in important fields of chemistry and materials science. Due to the extent of the literature on CPs, this review, after a concise introduction about the interrelationship between electrochemistry and conducting polymers, is focused exclusively on the following applications: energy (energy storage devices and solar cells), use in environmental remediation (anion and cation trapping, electrocatalytic reduction/oxidation of pollutants on CP based electrodes, and adsorption of pollutants) and finally electroanalysis as chemical sensors in solution, gas phase, and chiral molecules. This review is expected to be comprehensive, authoritative, and useful to the chemical community interested in CPs and their applications.

Autoantibodies associated with prenatal and childhood exposure to environmental chemicals in faroese children

DEFF Research Database (Denmark)

Osuna, Christa E; Grandjean, Philippe; Weihe, Pál

2014-01-01

to both neural (neurofilaments, cholineacetyltransferase, astrocyte glial fibrillary acidic protein, and myelin basic protein) and non-neural (actin, desmin, and keratin) antigens were measured and the associations of these autoantibody concentrations with chemical exposures were assessed using linear...... of autoantibodies. However, it is not known if autoantibodies similarly will be generated and detectable in humans following toxicant exposures. Therefore, we conducted a pilot study to investigate if autoantibodies specific for neural and non-neural antigens could be detected in children at age 7 years who have...... been exposed to environmental chemicals. Both prenatal and age-7 exposures to mercury, PCBs, and PFCs were measured in 38 children in the Faroe Islands who were exposed to widely different levels of these chemicals due to their seafood-based diet. Concentrations of IgM and IgG autoantibodies specific...

Development of biological and chemical methods for environmental monitoring of DOE waste disposal and storage facilities. Final report

Energy Technology Data Exchange (ETDEWEB)

NONE

1989-04-01

Hazardous chemicals in the environment have received ever increasing attention in recent years. In response to ongoing problems with hazardous waste management, Congress enacted the Resource Conservation and Recovery Act (RCRA) in 1976. In 1980, Congress adopted the Comprehensive Environmental Response Compensation, and Liability Act (CERCLA), commonly called Superfund to provide for emergency spill response and to clean up closed or inactive hazardous waste sites. Scientists and engineers have begun to respond to the hazardous waste challenge with research and development on treatment of waste streams as well as cleanup of polluted areas. The magnitude of the problem is just now beginning to be understood. The U.S. Environmental Protection Agency (USEPA) National Priorities List as of September 13 1985, contained 318 proposed sites and 541 final sites (USEPA, 1985). Estimates of up to 30,000 sites containing hazardous wastes (1,200 to 2,000 of which present a serious threat to public health) have been made (Public Law 96-150). In addition to the large number of sites, the costs of cleanup using available technology are phenomenal. For example, a 10-acre toxic waste site in Ohio is to be cleaned up by removing chemicals from the site and treating the contaminated groundwater. The federal government has already spent more than $7 million to remove the most hazardous wastes and the groundwater decontamination alone is expected to take at least 10 years and cost $12 million. Another example of cleanup costs comes from the State of California Commission for Economic Development which predicts a bright economic future for the state except for the potential outlay of $40 billion for hazardous waste cleanup mandated by federal and state laws.

Impact of environmental chemicals, sociodemographic variables, depression, and clinical indicators of health and nutrition on self-reported health status

Science.gov (United States)

Public health researchers ideally integrate social, environmental, and clinical measures to identify predictors of poor health. Chemicals measured in human tissues are often evaluated in relation to intangible or rare health outcomes, or are studied one chemical at a time. Using ...

A proposal for assessing study quality: Biomonitoring, Environmental Epidemiology, and Short-lived Chemicals (BEES-C) instrument

Science.gov (United States)

LaKind, Judy S.; Sobus, Jon R.; Goodman, Michael; Barr, Dana Boyd; Fürst, Peter; Albertini, Richard J.; Arbuckle, Tye E.; Schoeters, Greet; Tan, Yu-Mei; Teeguarden, Justin; Tornero-Velez, Rogelio; Weisel, Clifford P.

2015-01-01

The quality of exposure assessment is a major determinant of the overall quality of any environmental epidemiology study. The use of biomonitoring as a tool for assessing exposure to ubiquitous chemicals with short physiologic half-lives began relatively recently. These chemicals present several challenges, including their presence in analytical laboratories and sampling equipment, difficulty in establishing temporal order in cross-sectional studies, short- and long-term variability in exposures and biomarker concentrations, and a paucity of information on the number of measurements required for proper exposure classification. To date, the scientific community has not developed a set of systematic guidelines for designing, implementing and interpreting studies of short-lived chemicals that use biomonitoring as the exposure metric or for evaluating the quality of this type of research for WOE assessments or for peer review of grants or publications. We describe key issues that affect epidemiology studies using biomonitoring data on short-lived chemicals and propose a systematic instrument – the Biomonitoring, Environmental Epidemiology, and Short-lived Chemicals (BEES-C) instrument – for evaluating the quality of research proposals and studies that incorporate biomonitoring data on short-lived chemicals. Quality criteria for three areas considered fundamental to the evaluation of epidemiology studies that include biological measurements of short-lived chemicals are described: 1) biomarker selection and measurement, 2) study design and execution, and 3) general epidemiological study design considerations. We recognize that the development of an evaluative tool such as BEES-C is neither simple nor non-controversial. We hope and anticipate that the instrument will initiate further discussion/debate on this topic. PMID:25137624

Energy and environmental challenges to chemical engineers

International Nuclear Information System (INIS)

McHenry, K.W.

1991-01-01

The National Research Council's report, Frontiers in Chemical Engineering, was written four years ago. Three high-priority research areas concerned with energy and the environment were identified in the report: in situ processing, liquid fuels for the future, and responsible management of hazardous wastes. As outlined in the recently released National Energy Strategy, in situ processing is viewed by the Department of Energy (DOE) primarily through its use in enhanced oil recovery, and some research is still funded. Industry, driven by the economics of low oil prices, is doing little research on in situ processing but much more on reservoir characterization, a prerequisite to processing. Research on liquid fuels for the future is driven more by environmental concerns now than by energy security concerns. It appears to be wise policy for the future to try to solve the alternative fuel problem as quickly and simply as possible. Otherwise, the nation will find itself with a costly and complex fuel and vehicle system that may have to be changed again in a generation. For the interim, we should look closely at reformulated gasoline followed by compressed natural gas, if necessary. In the long run, vehicle systems based on electricity seem most promising for the middle of the next century. To deliver this technology we need to capitalize on three new high-priority research areas: batteries, fuel cells, and nuclear power. For chemical engineers, future challenges of a different sort will be added to the technical challenges, among them are explaining to a skeptical public the wisdom of proceeding to design the interim system of alternative fuel(s) and to move expeditiously to a final solution

Prediction of overall persistence and long-range transport potential with multimedia fate models: robustness and sensitivity of results

International Nuclear Information System (INIS)

Fenner, Kathrin; Scheringer, Martin; Hungerbuehler, Konrad

2004-01-01

The hazard indicators persistence (P) and long-range transport potential (LRTP) are used in chemicals assessment to characterize chemicals with regard to the temporal and spatial extent of their environmental exposure. They are often calculated based on the results of multimedia fate models. The environmental and substance-specific input parameters of such models are subject to a range of methodological uncertainties and also influenced by natural variability. We employed probabilistic uncertainty analysis to quantify variance in P and LRTP predictions for chemicals with different partitioning and transport behavior. Variance found in the results is so large that it prevents a clear distinction between chemicals. Additionally, only small improvements are observed when evaluating the results relative to a benchmark chemical. This can be explained by the dominance of substance-specific parameters and the only small direct influence of environmental parameters on P and LRTP as model outcomes. The findings underline the importance of learning how environmental conditions cause variability in substance behavior for improved substance ranking and classification. - Environmental conditions cause variability in substance behavior which need to be considered in chemical ranking schemes

Predicting In Vivo Effect Levels for Repeat Dose Systemic Toxicity using Chemical, Biological, Kinetic and Study Covariates

Science.gov (United States)

In an effort to ensure chemical safety while reducing reliance on animal testing, USEPA and L’Oréal have collaborated to address a major challenge in chemical safety assessment using alternative approaches: the prediction of points-of-departure (POD) of systemic effects. Systemic...

Probing the ToxCastTM Chemical Library for Predictive Signatures of Developmental Toxicity - Poster at Teratology Society Annual Meeting

Science.gov (United States)

EPA’s ToxCast™ project is profiling the in vitro bioactivity of chemical compounds to assess pathway-level and cell-based signatures that correlate with observed in vivo toxicity. We hypothesize that cell signaling pathways are primary targets for diverse environmental chemicals ...

DSSTox: The Open Environmental Chemistry Data underlying the CompTox Chemical Dashboard (OpenTox USA)

Science.gov (United States)

The DSSTox project has long been dedicated to the idea of making chemical information linked to environmental or toxicological data of interest freely available. Since its first posting of data files in 2004, DSSTox database development has consistently focused on enabling data ...

High-performance metabolic profiling of plasma from seven mammalian species for simultaneous environmental chemical surveillance and bioeffect monitoring.

Science.gov (United States)

Park, Youngja H; Lee, Kichun; Soltow, Quinlyn A; Strobel, Frederick H; Brigham, Kenneth L; Parker, Richard E; Wilson, Mark E; Sutliff, Roy L; Mansfield, Keith G; Wachtman, Lynn M; Ziegler, Thomas R; Jones, Dean P

2012-05-16

High-performance metabolic profiling (HPMP) by Fourier-transform mass spectrometry coupled to liquid chromatography gives relative quantification of thousands of chemicals in biologic samples but has had little development for use in toxicology research. In principle, the approach could be useful to detect complex metabolic response patterns to toxicologic exposures and to detect unusual abundances or patterns of potentially toxic chemicals. As an initial study to develop these possible uses, we applied HPMP and bioinformatics analysis to plasma of humans, rhesus macaques, marmosets, pigs, sheep, rats and mice to determine: (1) whether more chemicals are detected in humans living in a less controlled environment than captive species and (2) whether a subset of plasma chemicals with similar inter-species and intra-species variation could be identified for use in comparative toxicology. Results show that the number of chemicals detected was similar in humans (3221) and other species (range 2537-3373). Metabolite patterns were most similar within species and separated samples according to family and order. A total of 1485 chemicals were common to all species; 37% of these matched chemicals in human metabolomic databases and included chemicals in 137 out of 146 human metabolic pathways. Probability-based modularity clustering separated 644 chemicals, including many endogenous metabolites, with inter-species variation similar to intra-species variation. The remaining chemicals had greater inter-species variation and included environmental chemicals as well as GSH and methionine. Together, the data suggest that HPMP provides a platform that can be useful within human populations and controlled animal studies to simultaneously evaluate environmental exposures and biological responses to such exposures. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

Predictive Models and Tools for Assessing Chemicals under the Toxic Substances Control Act (TSCA)

Science.gov (United States)

EPA has developed databases and predictive models to help evaluate the hazard, exposure, and risk of chemicals released to the environment and how workers, the general public, and the environment may be exposed to and affected by them.

Reduced chemical kinetic mechanisms for NOx emission prediction in biomass combustion

DEFF Research Database (Denmark)

Houshfar, Ehsan; Skreiberg, Øyvind; Glarborg, Peter

2012-01-01

Because of the complex composition of biomass, the chemical mechanism contains many different species and therefore a large number of reactions. Although biomass gas‐phase combustion is fairly well researched and understood, the proposed mechanisms are still complex and need very long computational...... time and powerful hardware resources. A reduction of the mechanism for biomass volatile oxidation has therefore been performed to avoid these difficulties. The selected detailed mechanism in this study contains 81 species and 703 elementary reactions. Necessity analysis is used to determine which...... reactions and chemical species, that is, 35 species and 198 reactions, corresponding to 72% reduction in the number of reactions and, therefore, improving the computational time considerably. Yet, the model based on the reduced mechanism predicts correctly concentrations of NOx and CO that are essentially...

Biological and environmental hazards associated with exposure to chemical warfare agents: arsenicals.

Science.gov (United States)

Li, Changzhao; Srivastava, Ritesh K; Athar, Mohammad

2016-08-01

Arsenicals are highly reactive inorganic and organic derivatives of arsenic. These chemicals are very toxic and produce both acute and chronic tissue damage. On the basis of these observations, and considering the low cost and simple methods of their bulk syntheses, these agents were thought to be appropriate for chemical warfare. Among these, the best-known agent that was synthesized and weaponized during World War I (WWI) is Lewisite. Exposure to Lewisite causes painful inflammatory and blistering responses in the skin, lung, and eye. These chemicals also manifest systemic tissue injury following their cutaneous exposure. Although largely discontinued after WWI, stockpiles are still known to exist in the former Soviet Union, Germany, Italy, the United States, and Asia. Thus, access by terrorists or accidental exposure could be highly dangerous for humans and the environment. This review summarizes studies that describe the biological, pathophysiological, toxicological, and environmental effects of exposure to arsenicals, with a major focus on cutaneous injury. Studies related to the development of novel molecular pathobiology-based antidotes against these agents are also described. © 2016 New York Academy of Sciences.

Biological and environmental hazards associated with exposure to chemical warfare agents: arsenicals

Science.gov (United States)

Li, Changzhao; Srivastava, Ritesh K.; Athar, Mohammad

2016-01-01

Arsenicals are highly reactive inorganic and organic derivatives of arsenic. These chemicals are very toxic and produce both acute and chronic tissue damage. Based on these observations, and considering the low cost and simple methods of their bulk syntheses, these agents were thought to be appropriate for chemical warfare. Among these, the most known agent synthesized and weaponized during World War I (WWI) is Lewisite. Exposure to Lewisite causes painful inflammatory and blistering responses in the skin, lung, and eye. These chemicals also manifest systemic tissue injury following their cutaneous exposure. Although largely discontinued after WWI, their stockpiles are still known to exist in the former Soviet Union, Germany, Italy, the United States, and Asia. Thus, their access by terrorists or accidental exposure could be highly dangerous for humans and the environment. This review summarizes studies which describe the biological, pathophysiological, toxicological, and environmental effects of exposure to arsenicals, with a major focus on cutaneous injury. Studies related to the development of novel molecular pathobiology–based antidotes against these agents are also described. PMID:27636894

Prediction of aged red wine aroma properties from aroma chemical composition. Partial least squares regression models.

Science.gov (United States)

Aznar, Margarita; López, Ricardo; Cacho, Juan; Ferreira, Vicente

2003-04-23

Partial least squares regression (PLSR) models able to predict some of the wine aroma nuances from its chemical composition have been developed. The aromatic sensory characteristics of 57 Spanish aged red wines were determined by 51 experts from the wine industry. The individual descriptions given by the experts were recorded, and the frequency with which a sensory term was used to define a given wine was taken as a measurement of its intensity. The aromatic chemical composition of the wines was determined by already published gas chromatography (GC)-flame ionization detector and GC-mass spectrometry methods. In the whole, 69 odorants were analyzed. Both matrixes, the sensory and chemical data, were simplified by grouping and rearranging correlated sensory terms or chemical compounds and by the exclusion of secondary aroma terms or of weak aroma chemicals. Finally, models were developed for 18 sensory terms and 27 chemicals or groups of chemicals. Satisfactory models, explaining more than 45% of the original variance, could be found for nine of the most important sensory terms (wood-vanillin-cinnamon, animal-leather-phenolic, toasted-coffee, old wood-reduction, vegetal-pepper, raisin-flowery, sweet-candy-cacao, fruity, and berry fruit). For this set of terms, the correlation coefficients between the measured and predicted Y (determined by cross-validation) ranged from 0.62 to 0.81. Models confirmed the existence of complex multivariate relationships between chemicals and odors. In general, pleasant descriptors were positively correlated to chemicals with pleasant aroma, such as vanillin, beta damascenone, or (E)-beta-methyl-gamma-octalactone, and negatively correlated to compounds showing less favorable odor properties, such as 4-ethyl and vinyl phenols, 3-(methylthio)-1-propanol, or phenylacetaldehyde.

Characterization of the Environmentally Induced Chemical Transformations of Uranium Tetrafluoride

Energy Technology Data Exchange (ETDEWEB)

Wellons, M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2017-09-29

A key challenge with nuclear safeguards environmental sampling is identification of the materials post release due to subsequent chemical reactions with ambient water and oxygen. Uranium Tetrafluoride (UF4) is of interest as an intermediate in both the upstream and downstream portions of uranium feedstock and metal production processes used in nuclear fuel production; however minimal published research exists relating to UF4 hydrolysis. FY16 efforts were dedicated to in-situ Raman spectroscopy and X-ray diffraction characterization of UF4 during exposure to various relative humidity conditions. This effort mapped several hydrolysis reaction pathways and identified both intermediate, and terminal progeny species.

Human toxicology of chemical mixtures toxic consequences beyond the impact of one-component product and environmental exposures

CERN Document Server

Zeliger, Harold I

2011-01-01

In this important reference work, Zeliger catalogs the known effects of chemical mixtures on the human body and also proposes a framework for understanding and predicting their actions in terms of lipophile (fat soluble)/hydrophile (water soluble) interactions. The author's focus is on illnesses that ensue following exposures to mixtures of chemicals that cannot be attributed to any one component of the mixture. In the first part the mechanisms of chemical absorption at a molecular and macromolecular level are explained, as well as the body's methods of defending itself against xenobiotic intrusion. Part II examines the sources of the chemicals discussed, looking at air and water pollution, food additives, pharmaceuticals, etc. Part III, which includes numerous case studies, examines specific effects of particular mixtures on particular body systems and organs and presents a theoretical framework for predicting what the effects of uncharacterized mixtures might be. Part IV covers regulatory requirements and t...

Playing Chemical Plant Environmental Protection Games with Historical Monitoring Data.

Science.gov (United States)

Zhu, Zhengqiu; Chen, Bin; Reniers, Genserik; Zhang, Laobing; Qiu, Sihang; Qiu, Xiaogang

2017-09-29

The chemical industry is very important for the world economy and this industrial sector represents a substantial income source for developing countries. However, existing regulations on controlling atmospheric pollutants, and the enforcement of these regulations, often are insufficient in such countries. As a result, the deterioration of surrounding ecosystems and a quality decrease of the atmospheric environment can be observed. Previous works in this domain fail to generate executable and pragmatic solutions for inspection agencies due to practical challenges. In addressing these challenges, we introduce a so-called Chemical Plant Environment Protection Game (CPEP) to generate reasonable schedules of high-accuracy air quality monitoring stations (i.e., daily management plans) for inspection agencies. First, so-called Stackelberg Security Games (SSGs) in conjunction with source estimation methods are applied into this research. Second, high-accuracy air quality monitoring stations as well as gas sensor modules are modeled in the CPEP game. Third, simplified data analysis on the regularly discharging of chemical plants is utilized to construct the CPEP game. Finally, an illustrative case study is used to investigate the effectiveness of the CPEP game, and a realistic case study is conducted to illustrate how the models and algorithms being proposed in this paper, work in daily practice. Results show that playing a CPEP game can reduce operational costs of high-accuracy air quality monitoring stations. Moreover, evidence suggests that playing the game leads to more compliance from the chemical plants towards the inspection agencies. Therefore, the CPEP game is able to assist the environmental protection authorities in daily management work and reduce the potential risks of gaseous pollutants dispersion incidents.

Playing Chemical Plant Environmental Protection Games with Historical Monitoring Data

Science.gov (United States)

Reniers, Genserik; Zhang, Laobing; Qiu, Xiaogang

2017-01-01

The chemical industry is very important for the world economy and this industrial sector represents a substantial income source for developing countries. However, existing regulations on controlling atmospheric pollutants, and the enforcement of these regulations, often are insufficient in such countries. As a result, the deterioration of surrounding ecosystems and a quality decrease of the atmospheric environment can be observed. Previous works in this domain fail to generate executable and pragmatic solutions for inspection agencies due to practical challenges. In addressing these challenges, we introduce a so-called Chemical Plant Environment Protection Game (CPEP) to generate reasonable schedules of high-accuracy air quality monitoring stations (i.e., daily management plans) for inspection agencies. First, so-called Stackelberg Security Games (SSGs) in conjunction with source estimation methods are applied into this research. Second, high-accuracy air quality monitoring stations as well as gas sensor modules are modeled in the CPEP game. Third, simplified data analysis on the regularly discharging of chemical plants is utilized to construct the CPEP game. Finally, an illustrative case study is used to investigate the effectiveness of the CPEP game, and a realistic case study is conducted to illustrate how the models and algorithms being proposed in this paper, work in daily practice. Results show that playing a CPEP game can reduce operational costs of high-accuracy air quality monitoring stations. Moreover, evidence suggests that playing the game leads to more compliance from the chemical plants towards the inspection agencies. Therefore, the CPEP game is able to assist the environmental protection authorities in daily management work and reduce the potential risks of gaseous pollutants dispersion incidents. PMID:28961188

Playing Chemical Plant Environmental Protection Games with Historical Monitoring Data

Directory of Open Access Journals (Sweden)

Zhengqiu Zhu

2017-09-01

Full Text Available The chemical industry is very important for the world economy and this industrial sector represents a substantial income source for developing countries. However, existing regulations on controlling atmospheric pollutants, and the enforcement of these regulations, often are insufficient in such countries. As a result, the deterioration of surrounding ecosystems and a quality decrease of the atmospheric environment can be observed. Previous works in this domain fail to generate executable and pragmatic solutions for inspection agencies due to practical challenges. In addressing these challenges, we introduce a so-called Chemical Plant Environment Protection Game (CPEP to generate reasonable schedules of high-accuracy air quality monitoring stations (i.e., daily management plans for inspection agencies. First, so-called Stackelberg Security Games (SSGs in conjunction with source estimation methods are applied into this research. Second, high-accuracy air quality monitoring stations as well as gas sensor modules are modeled in the CPEP game. Third, simplified data analysis on the regularly discharging of chemical plants is utilized to construct the CPEP game. Finally, an illustrative case study is used to investigate the effectiveness of the CPEP game, and a realistic case study is conducted to illustrate how the models and algorithms being proposed in this paper, work in daily practice. Results show that playing a CPEP game can reduce operational costs of high-accuracy air quality monitoring stations. Moreover, evidence suggests that playing the game leads to more compliance from the chemical plants towards the inspection agencies. Therefore, the CPEP game is able to assist the environmental protection authorities in daily management work and reduce the potential risks of gaseous pollutants dispersion incidents.

Differential effects of environmental chemicals and food contaminants on adipogenesis, biomarker release and PPARγ activation

DEFF Research Database (Denmark)

Taxvig, Camilla; Sørensen, Karin Dreisig; Boberg, Julie

2012-01-01

Eleven environmental relevant chemicals were investigated for their ability to affect adipogenesis in vitro, biomarker release from adipocytes and PPARα and γ activation. We found that butylparaben stimulated adipogenesis in 3T3-L1 adipocytes and increased release of leptin, adiponectin and resis...

Assessment of Fecal Near-infrared Spectroscopy to Predict Feces Chemical Composition and Apparent Total Tract Digestibility of Nutrients in Pigs.

Science.gov (United States)

Nirea, K G; Pérez de Nanclares, M; Skugor, A; Afseth, N K; Meuwissen, T H E; Hansen, J Ø; Mydland, L T; Øverland, M

2018-05-08

Apparent total tract digestibility (ATTD) of nutrients could be an alternative measure of feed efficiency when breeding for robust animals that are fed fiber-rich diets. Apparent total tract digestibility of nutrients requires measuring individual feed intake of a large number of animals which is expensive and complex. Alternatively, ATTD of nutrients and feces chemical composition can be predicted using fecal near-infrared spectroscopy (FNIRS). The objective of this study was to assess if the feces chemical composition and ATTD of nutrients can be predicted using FNIRS that originate from various pig experimental datasets. Fecal samples together with detailed information on the feces chemical composition and ATTD of nutrients were obtained from four different pig experiments. Feces near-infrared spectroscopy were analyzed from fecal samples of a complete dataset. The model was calibrated using the FNIRS and reference samples of feces chemical composition and ATTD of nutrients. The robustness and predictability of the model was evaluated by the r2 and the closeness between SE of calibration (SEC) and SE of cross-validation (SECV). Prediction of the feces chemical components and ATTD of nutrients was successful as SEC and SECV were equivalent. Calibration model was developed to estimate the ATTD of nutrients and fecal chemical composition from the FNIRS and worked well for OM (r2 = 0.94; SEC = 48.5; SECV = 56.6), CP ( r2 = 0.89; SEC = 18.1; SECV = 18.8), GE ( r2 = 0.92; SEC = 1.2; SECV = 1.4), NDF (r2 = 0.94 ; SEC = 55; SECV = 60.2), OM digestibility (r2 = 0.94; SEC = 5.5; SECV = 6.7), GE digestibility (r2 = 0.88; SEC = 2.3; SECV = 2.6) and fat digestibility (r2 = 0.79 ; SEC = 6, SECV = 6.8). However, the SE of prediction was slightly higher than what has been reported in another study. The prediction of feces chemical composition for fat (r2 = 0.69; SEC = 11.7, SECV = 12.3), CP digestibility (r2 = 0.63; SEC = 2.3; SECV = 2.7) and NDF digestibility (r2 = 0.64, SEC

Integration of artificial intelligence methods and life cycle assessment to predict energy output and environmental impacts of paddy production.

Science.gov (United States)

Nabavi-Pelesaraei, Ashkan; Rafiee, Shahin; Mohtasebi, Seyed Saeid; Hosseinzadeh-Bandbafha, Homa; Chau, Kwok-Wing

2018-08-01

Prediction of agricultural energy output and environmental impacts play important role in energy management and conservation of environment as it can help us to evaluate agricultural energy efficiency, conduct crops production system commissioning, and detect and diagnose faults of crop production system. Agricultural energy output and environmental impacts can be readily predicted by artificial intelligence (AI), owing to the ease of use and adaptability to seek optimal solutions in a rapid manner as well as the use of historical data to predict future agricultural energy use pattern under constraints. This paper conducts energy output and environmental impact prediction of paddy production in Guilan province, Iran based on two AI methods, artificial neural networks (ANNs), and adaptive neuro fuzzy inference system (ANFIS). The amounts of energy input and output are 51,585.61MJkg -1 and 66,112.94MJkg -1 , respectively, in paddy production. Life Cycle Assessment (LCA) is used to evaluate environmental impacts of paddy production. Results show that, in paddy production, in-farm emission is a hotspot in global warming, acidification and eutrophication impact categories. ANN model with 12-6-8-1 structure is selected as the best one for predicting energy output. The correlation coefficient (R) varies from 0.524 to 0.999 in training for energy input and environmental impacts in ANN models. ANFIS model is developed based on a hybrid learning algorithm, with R for predicting output energy being 0.860 and, for environmental impacts, varying from 0.944 to 0.997. Results indicate that the multi-level ANFIS is a useful tool to managers for large-scale planning in forecasting energy output and environmental indices of agricultural production systems owing to its higher speed of computation processes compared to ANN model, despite ANN's higher accuracy. Copyright © 2018 Elsevier B.V. All rights reserved.

Prediction of hydrogen and carbon chemical shifts from RNA using database mining and support vector regression

Energy Technology Data Exchange (ETDEWEB)

Brown, Joshua D.; Summers, Michael F. [University of Maryland Baltimore County, Howard Hughes Medical Institute (United States); Johnson, Bruce A., E-mail: bruce.johnson@asrc.cuny.edu [University of Maryland Baltimore County, Department of Chemistry and Biochemistry (United States)

2015-09-15

The Biological Magnetic Resonance Data Bank (BMRB) contains NMR chemical shift depositions for over 200 RNAs and RNA-containing complexes. We have analyzed the {sup 1}H NMR and {sup 13}C chemical shifts reported for non-exchangeable protons of 187 of these RNAs. Software was developed that downloads BMRB datasets and corresponding PDB structure files, and then generates residue-specific attributes based on the calculated secondary structure. Attributes represent properties present in each sequential stretch of five adjacent residues and include variables such as nucleotide type, base-pair presence and type, and tetraloop types. Attributes and {sup 1}H and {sup 13}C NMR chemical shifts of the central nucleotide are then used as input to train a predictive model using support vector regression. These models can then be used to predict shifts for new sequences. The new software tools, available as stand-alone scripts or integrated into the NMR visualization and analysis program NMRViewJ, should facilitate NMR assignment and/or validation of RNA {sup 1}H and {sup 13}C chemical shifts. In addition, our findings enabled the re-calibration a ring-current shift model using published NMR chemical shifts and high-resolution X-ray structural data as guides.

Potential application of ecological models in the European environmental risk assessment of chemicals. I. Review of protection goals in EU directives and regulations.

Science.gov (United States)

Hommen, Udo; Baveco, J M Hans; Galic, Nika; van den Brink, Paul J

2010-07-01

Several European directives and regulations address the environmental risk assessment of chemicals. We used the protection of freshwater ecosystems against plant protection products, biocidal products, human and veterinary pharmaceuticals, and other chemicals and priority substances under the Water Framework Directive as examples to explore the potential of ecological effect models for a refined risk assessment. Our analysis of the directives, regulations, and related guidance documents lead us to distinguish the following 5 areas for the application of ecological models in chemical risk assessment: 1) Extrapolation of organism-level effects to the population level: The protection goals are formulated in general terms, e.g., avoiding "unacceptable effects" or "adverse impact" on the environment or the "viability of exposed species." In contrast, most of the standard ecotoxicological tests provide data only on organism-level endpoints and are thus not directly linked to the protection goals which focus on populations and communities. 2) Extrapolation of effects between different exposure profiles: Especially for plant protection products, exposure profiles can be very variable and impossible to cover in toxicological tests. 3) Extrapolation of recovery processes: As a consequence of the often short-term exposures to plant protection products, the risk assessment is based on the community recovery principle. On the other hand, assessments under the other directives assume a more or less constant exposure and are based on the ecosystem threshold principle. 4) Analysis and prediction of indirect effects: Because effects on 1 or a few taxa might have consequences on other taxa that are not directly affected by the chemical, such indirect effects on communities have to be considered. 5) Prediction of bioaccumulation within food chains: All directives take the possibility of bioaccumulation, and thus secondary poisoning within the food chain, into account. (c) 2010 SETAC.

Environmental isotopes, chemical composition and groundwater sources in Al-Maghara area, Sinai, Egypt

International Nuclear Information System (INIS)

Nada, A.A.; Awad, M.A.; Froehlich, K.; El Behery, M.

1991-01-01

Groundwater samples collected from a number of localities, in Al-Maghara area, north central part of Sinai, were subject to various chemical and isotopic analysis. The purpose of the study is to determine whether the groundwaters are recently recharged or not in order to adopt an efficient water management policy. The hydrochemical results indicate that they are mainly of primary marine origin, dilution of this water by meteoric water changes its chemical composition to be mixed water type, which has the major chemical components: KCl, NaCl, Na 2 SO 4 , MgSO 4 , Mg(HCO 3 ) 2 and Ca(HCO 3 ) 2 . The tritium content confirm the meteoric water recharge recently especially for wells with high tritium content. The stable environmental isotopic composition of the groundwater reflects the isotopic composition of precipitation and flooding with some evaporation enrichment prior to infiltration. There is also mixing with palaeowater (water recharge in the past cooler climate periods), by leaking through faulting in the area. (orig.) [de

Dresden Nuclear Power Station, Unit No. 1: Primary cooling system chemical decontamination: Draft environmental statement (Docket No. 50-10)

International Nuclear Information System (INIS)

1980-05-01

The staff has considered the environmental impact and economic costs of the proposed primary cooling system chemical decontamination at Dresden Nuclear Power Station, Unit 1. The staff has focused this statement on the occupational radiation exposure associated with the proposed Unit 1 decontamination program, on alternatives to chemical decontamination, and on the environmental impact of the disposal of the solid radioactive waste generated by this decontamination. The staff has concluded that the proposed decontamination will not significantly affect the quality of the human environment. Furthermore, any impacts from the decontamination program are outweighed by its benefits. 2 figs., 7 tabs

Hurricane Harvey, Houston's Petrochemical Industry, and US Chemical Safety Policy: Impacts to Environmental Justice Communities

Science.gov (United States)

Goldman, G. T.; Johnson, C.; Gutierrez, A.; Declet-Barreto, J.; Berman, E.; Bergman, A.

2017-12-01

When Hurricane Harvey made landfall outside Houston, Texas, the storm's wind speeds and unprecedented precipitation caused significant damage to the region's petrochemical infrastructure. Most notably, the company Arkema's Crosby facility suffered a power failure that led to explosions and incineration of six of its peroxide tanks. Chemicals released into the air from the explosions sent 15 emergency responders to the hospital with severe respiratory conditions and led to the evacuation of hundreds of surrounding households. Other petrochemical facilities faced other damages that resulted in unsafe and acute chemical releases into the air and water. What impacts did such chemical disasters have on the surrounding communities and emergency responders during Harvey's aftermath? What steps might companies have taken to prevent such chemical releases? And what chemical safety policies might have ensured that such disaster risks were mitigated? In this talk we will report on a survey of the extent of damage to Houston's oil and gas infrastructure and related chemical releases and discuss the role of federal chemical safety policy in preventing and mitigating the potential for such risks for future storms and other extreme weather and climate events. We will also discuss how these chemical disasters created acute toxics exposures on environmental justice communities already overburdened with chronic exposures from the petrochemical industry.

Chemical characteristics of urban stormwater sediments and implications for environmental management, Maricopa County, Arizona

Science.gov (United States)

Parker, J.T.C.; Fossum, K.D.; Ingersoll, T.L.

2000-01-01

Investigations of the chemical characteristics of urban stormwater sediments in the rapidly growing Phoenix metropolitan area of Maricopa County, Arizona, showed that the inorganic component of these sediments generally reflects geologic background values. Some concentrations of metals were above background values, especially cadmium, copper, lead, and zinc, indicating an anthropogenic contribution of these elements to the sediment chemistry. Concentrations, however, were not at levels that would require soil remediation according to guidelines of the U.S. Environmental Protection Agency. Arsenic concentrations generally were above recommended values for remediation at a few sites, but these concentrations seem to reflect geologic rather than anthropogenic factors. Several organochlorine compounds no longer in use were ubiquitous in the Phoenix area, although concentrations generally were low. Chlordane, DDT and its decay products DDE and DDD, dieldrin, toxaphene, and PCBs were found at almost all sites sampled, although some of the pesticides in which these compounds are found have been banned for almost 30 years. A few sites showed exceptionally high concentrations of organochlorine compounds. On the basis of published guidelines, urban stormwater sediments do not appear to constitute a major regional environmental problem with respect to the chemical characteristics investigated here. At individual sites, high concentrations of organic compounds - chlordane, dieldrin, PCBs, and toxaphene - may require some attention. The possible environmental hazard presented by low-level organochlorine contamination is not addressed in this paper; however, high levels of toxicity in urban sediments are difficult to explain. Sediment toxicity varied significantly with time, which indicates that these tests should be evaluated carefully before they are used for management decisions.Investigations of the chemical characteristics of urban stormwater sediments in the rapidly

Prediction of monomer reactivity in radical copolymerizations from transition state quantum chemical descriptors

Directory of Open Access Journals (Sweden)

Zhengde Tan

2013-01-01

Full Text Available In comparison with the Q-e scheme, the Revised Patterns Scheme: the U, V Version (the U-V scheme has greatly improved both its accessibility and its accuracy in interpreting and predicting the reactivity of a monomer in free-radical copolymerizations. Quantitative structure-activity relationship (QSAR models were developed to predict the reactivity parameters u and v of the U-V scheme, by applying genetic algorithm (GA and support vector machine (SVM techniques. Quantum chemical descriptors used for QSAR models were calculated from transition state species with structures C¹H3 - C²HR³• or •C¹H2 - C²H2R³ (formed from vinyl monomers C¹H²=C²HR³ + H•, using density functional theory (DFT, at the UB3LYP level of theory with 6-31G(d basis set. The optimum support vector regression (SVR model of the reactivity parameter u based on Gaussian radial basis function (RBF kernel (C = 10, ε = 10- 5 and γ = 1.0 produced root-mean-square (rms errors for the training, validation and prediction sets being 0.220, 0.326 and 0.345, respectively. The optimal SVR model for v with the RBF kernel (C = 20, ε = 10- 4 and γ = 1.2 produced rms errors for the training set of 0.123, the validation set of 0.206 and the prediction set of 0.238. The feasibility of applying the transition state quantum chemical descriptors to develop SVM models for reactivity parameters u and v in the U-V scheme has been demonstrated.

Ecological Models to Predict and Test the Effects of Chemical Stressors: Integration across 2 EPA STAR cooperative agreements

Science.gov (United States)

Accessible tools to quantify adverse outcomes pathways (AOPs) that can predict the ecological effects of chemicals and other stressors are a major goal of Chemical Safety and Sustainability research within US EPA’s Office of Research and Development. To address this goal, w...

Developing RESRAD-BASELINE for environmental baseline risk assessment

International Nuclear Information System (INIS)

Cheng, Jing-Jy.

1995-01-01

RESRAD-BASELINE is a computer code developed at Argonne developed at Argonne National Laboratory for the US Department of Energy (DOE) to perform both radiological and chemical risk assessments. The code implements the baseline risk assessment guidance of the US Environmental Protection Agency (EPA 1989). The computer code calculates (1) radiation doses and cancer risks from exposure to radioactive materials, and (2) hazard indexes and cancer risks from exposure to noncarcinogenic and carcinogenic chemicals, respectively. The user can enter measured or predicted environmental media concentrations from the graphic interface and can simulate different exposure scenarios by selecting the appropriate pathways and modifying the exposure parameters. The database used by PESRAD-BASELINE includes dose conversion factors and slope factors for radionuclides and toxicity information and properties for chemicals. The user can modify the database for use in the calculation. Sensitivity analysis can be performed while running the computer code to examine the influence of the input parameters. Use of RESRAD-BASELINE for risk analysis is easy, fast, and cost-saving. Furthermore, it ensures in consistency in methodology for both radiological and chemical risk analyses

Chemicals of emerging concern in the Great Lakes Basin: an analysis of environmental exposures.

Science.gov (United States)

Klecka, Gary; Persoon, Carolyn; Currie, Rebecca

2010-01-01

This review and statistical analysis was conducted to better understand the nature and significance of environmental exposures in the Great Lakes Basin and watershed to a variety of environmental contaminants. These contaminants of interest included current-use pesticides, pharmaceuticals, organic wastewater contaminants, alkylphenol ethoxylates, perfluorinated surfactants, flame retardants, and chlorinated paraffins. The available literature was critically reviewed and used to develop a database containing 19,611 residue values for 326 substances. In many papers, sampling locations were characterized as being downstream from municipal wastewater discharges, receiving waters for industrial facilities, areas susceptible to agricultural or urban contamination, or harbors and ports. To develop an initial assessment of their potential ecological significance, the contamination levels found were compared with currently available regulatory standards, guidelines, or criteria. This review was prepared for the IJC multi-board work group, and served as background material for an expert consultation, held in March, 2009, in which the significance of the contaminants found was discussed. Moreover, the consultation attempted to identify and assess opportunities for strengthening future actions that will protect the Great Lakes. Based on the findings and conclusions of the expert consultation, it is apparent that a wide variety of chemicals of emerging concern have been detected in environmental media (air, water, sediment, biota) from the Great Lakes Basin, although many are present at only trace levels. Although the presence of these contaminants raises concerns in the public and among the scientific community, the findings must be placed in context. Significant scientific interpretation is required to understand the extent to which these chemicals may pose a threat to the ecosystem and to human health. The ability to detect chemicals in environmental media greatly surpasses

A Chemical Activity Approach to Exposure and Risk Assessment of Chemicals

DEFF Research Database (Denmark)

Gobas, Frank A. P. C.; Mayer, Philipp; Parkerton, Thomas F.

2018-01-01

activity approach, its strengths and limitations, and provides examples of how this concept may be applied to the management of single chemicals and chemical mixtures. The examples demonstrate that the chemical activity approach provides a useful framework for 1) compiling and evaluating exposure......To support the goals articulated in the vision for exposure and risk assessment in the twenty-first century, we highlight the application of a thermodynamic chemical activity approach for the exposure and risk assessment of chemicals in the environment. The present article describes the chemical...... assessment. The article further illustrates that the chemical activity approach can support an adaptive management strategy for environmental stewardship of chemicals where “safe” chemical activities are established based on toxicological studies and presented as guidelines for environmental quality...

Environmental Modeling, Technology, and Communication for Land Falling Tropical Cyclone/Hurricane Prediction

Directory of Open Access Journals (Sweden)

Paul Tchounwou

2010-04-01

Full Text Available Katrina (a tropical cyclone/hurricane began to strengthen reaching a Category 5 storm on 28th August, 2005 and its winds reached peak intensity of 175 mph and pressure levels as low as 902 mb. Katrina eventually weakened to a category 3 storm and made a landfall in Plaquemines Parish, Louisiana, Gulf of Mexico, south of Buras on 29th August 2005. We investigate the time series intensity change of the hurricane Katrina using environmental modeling and technology tools to develop an early and advanced warning and prediction system. Environmental Mesoscale Model (Weather Research Forecast, WRF simulations are used for prediction of intensity change and track of the hurricane Katrina. The model is run on a doubly nested domain centered over the central Gulf of Mexico, with grid spacing of 90 km and 30 km for 6 h periods, from August 28th to August 30th. The model results are in good agreement with the observations suggesting that the model is capable of simulating the surface features, intensity change and track and precipitation associated with hurricane Katrina. We computed the maximum vertical velocities (Wmax using Convective Available Kinetic Energy (CAPE obtained at the equilibrium level (EL, from atmospheric soundings over the Gulf Coast stations during the hurricane land falling for the period August 21–30, 2005. The large vertical atmospheric motions associated with the land falling hurricane Katrina produced severe weather including thunderstorms and tornadoes 2–3 days before landfall. The environmental modeling simulations in combination with sounding data show that the tools may be used as an advanced prediction and communication system (APCS for land falling tropical cyclones/hurricanes.

Using different assumptions of aerosol mixing state and chemical composition to predict CCN concentrations based on field measurements in urban Beijing

Science.gov (United States)

Ren, Jingye; Zhang, Fang; Wang, Yuying; Collins, Don; Fan, Xinxin; Jin, Xiaoai; Xu, Weiqi; Sun, Yele; Cribb, Maureen; Li, Zhanqing

2018-05-01

Understanding the impacts of aerosol chemical composition and mixing state on cloud condensation nuclei (CCN) activity in polluted areas is crucial for accurately predicting CCN number concentrations (NCCN). In this study, we predict NCCN under five assumed schemes of aerosol chemical composition and mixing state based on field measurements in Beijing during the winter of 2016. Our results show that the best closure is achieved with the assumption of size dependent chemical composition for which sulfate, nitrate, secondary organic aerosols, and aged black carbon are internally mixed with each other but externally mixed with primary organic aerosol and fresh black carbon (external-internal size-resolved, abbreviated as EI-SR scheme). The resulting ratios of predicted-to-measured NCCN (RCCN_p/m) were 0.90 - 0.98 under both clean and polluted conditions. Assumption of an internal mixture and bulk chemical composition (INT-BK scheme) shows good closure with RCCN_p/m of 1.0 -1.16 under clean conditions, implying that it is adequate for CCN prediction in continental clean regions. On polluted days, assuming the aerosol is internally mixed and has a chemical composition that is size dependent (INT-SR scheme) achieves better closure than the INT-BK scheme due to the heterogeneity and variation in particle composition at different sizes. The improved closure achieved using the EI-SR and INT-SR assumptions highlight the importance of measuring size-resolved chemical composition for CCN predictions in polluted regions. NCCN is significantly underestimated (with RCCN_p/m of 0.66 - 0.75) when using the schemes of external mixtures with bulk (EXT-BK scheme) or size-resolved composition (EXT-SR scheme), implying that primary particles experience rapid aging and physical mixing processes in urban Beijing. However, our results show that the aerosol mixing state plays a minor role in CCN prediction when the κorg exceeds 0.1.

Toward a predictive theory for environmental enrichment.

Science.gov (United States)

Watters, Jason V

2009-11-01

There have been many applications of and successes with environmental enrichment for captive animals. The theoretical spine upon which much enrichment work hangs largely describes why enrichment should work. Yet, there remains no clear understanding of how enrichment should be applied to achieve the most beneficial results. This lack of understanding may stem in part from the assumptions that underlie the application of enrichment by practitioners. These assumptions are derived from an understanding that giving animals choice and control in their environment stimulates their motivation to perform behaviors that may indicate a heightened state of well-being. Learning theory provides a means to question the manner in which these constructs are routinely applied, and converting learning theory's findings to optimality predictions suggests a particularly vexing paradox-that motivation to perform appears to be maintained best when acquiring a payoff for expressing the behavior is uncertain. This effect occurs even when the actual value of the payoff is the same for all schedules of certainty of payoff acquisition. The paradox can be resolved by invoking rewards of an alternative type, such as cognitive rewards, or through an understanding of how the average payoff changes with changes in the probability of reward. This model, with measures of the average change of the payoff, suggests testable scenarios by which practitioners can measure the quality of environmental uncertainty in enrichment programs.

Predicting the carcinogenicity of chemicals with alternative approaches: recent advances.

Science.gov (United States)

Benigni, Romualdo

2014-09-01

Alternative approaches to the rodent bioassay are necessary for early identification of problematic drugs and biocides during the development process, and are the only practicable tool for assessing environmental chemicals with no or adequate safety documentation. This review informs on: i) the traditional prescreening through genotoxicity testing; ii) an integrative approach that assesses DNA-reactivity and ability to disorganize tissues; iii) new applications of omics technologies (ToxCast/Tox21 project); iv) a pragmatic approach aimed at filling data gaps by intrapolating/extrapolating from similar chemicals (read-across, category formation). The review also approaches the issue of the concerns about false-positive and false-negative results that prevents a wider acceptance and use of alternatives. The review addresses strengths and limitations of various proposals, and concludes on the need of differential approaches to the issue of false negatives and false positives. False negatives can be eliminated or reduced below the variability of the animal assay with conservative quantitative structure-activity relationships or in vitro tests; false positives can be cleared with ad hoc mechanistically based follow-ups. This framework can permit a reduction of animal testing and a better protection of human health.

Improving the risk assessment of lipophilic persistent environmental chemicals in breast milk.

Science.gov (United States)

Lehmann, Geniece M; Verner, Marc-André; Luukinen, Bryan; Henning, Cara; Assimon, Sue Anne; LaKind, Judy S; McLanahan, Eva D; Phillips, Linda J; Davis, Matthew H; Powers, Christina M; Hines, Erin P; Haddad, Sami; Longnecker, Matthew P; Poulsen, Michael T; Farrer, David G; Marchitti, Satori A; Tan, Yu-Mei; Swartout, Jeffrey C; Sagiv, Sharon K; Welsh, Clement; Campbell, Jerry L; Foster, Warren G; Yang, Raymond S H; Fenton, Suzanne E; Tornero-Velez, Rogelio; Francis, Bettina M; Barnett, John B; El-Masri, Hisham A; Simmons, Jane Ellen

2014-08-01

Lipophilic persistent environmental chemicals (LPECs) have the potential to accumulate within a woman's body lipids over the course of many years prior to pregnancy, to partition into human milk, and to transfer to infants upon breastfeeding. As a result of this accumulation and partitioning, a breastfeeding infant's intake of these LPECs may be much greater than his/her mother's average daily exposure. Because the developmental period sets the stage for lifelong health, it is important to be able to accurately assess chemical exposures in early life. In many cases, current human health risk assessment methods do not account for differences between maternal and infant exposures to LPECs or for lifestage-specific effects of exposure to these chemicals. Because of their persistence and accumulation in body lipids and partitioning into breast milk, LPECs present unique challenges for each component of the human health risk assessment process, including hazard identification, dose-response assessment, and exposure assessment. Specific biological modeling approaches are available to support both dose-response and exposure assessment for lactational exposures to LPECs. Yet, lack of data limits the application of these approaches. The goal of this review is to outline the available approaches and to identify key issues that, if addressed, could improve efforts to apply these approaches to risk assessment of lactational exposure to these chemicals.

Development of analytical method for PBDEs and PBDDs/DFs in environmental matrices and some chemical formulations

Energy Technology Data Exchange (ETDEWEB)

Hanari, N.; Okazawa, T.; Yamashita, N. [National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba (Japan); Guruge, K. [National Institute of Animal Health (NIAH), Tsukuba (Japan); Falandysz, J. [Gdansk Univ. (Poland)

2004-09-15

Brominated flame retardants (BFRs) are environmentally and toxicologically hazardous compounds amongst many of chemicals used to reduce inherent fire hazards in a variety of goods. Polybrominated diphenyl ethers (PBDEs) are widely used flame retardants in textile and plastic materials and their content can be up to 10-30% of the product weight as is found for polyurethane foams. The technical PBDE products become available at the market as pentaBDE, octaBDE and decaBDE formulation. A combustion of the wastes containing PBDEs as well as thermal destruction of other BFR-containing materials may lead to the formation of another and considered to be highly toxic compounds such as polybrominated dibenzo-p-dioxins (PBDDs) and dibenzofurans (PBDFs). Some of PBDE congeners were found to be liable for debromination and photodegradation under a real environmental condition but also during chemical laboratory analysis. Additionally, co-occurrence of PBDDs/DFs and PBDEs can cause interferences during quantitative analysis of PBDFs when using HRGC/HRMS. The objective of this study was to develop a method of perfect separation of PBDDs/DFs from PBDEs and their congener-specific determination using HRGC/HRMS but also to optimize quantification of BDE 209 in environmental samples.

Flow network QSAR for the prediction of physicochemical properties by mapping an electrical resistance network onto a chemical reaction poset.

Science.gov (United States)

Ivanciuc, Ovidiu; Ivanciuc, Teodora; Klein, Douglas J

2013-06-01

Usual quantitative structure-activity relationship (QSAR) models are computed from unstructured input data, by using a vector of molecular descriptors for each chemical in the dataset. Another alternative is to consider the structural relationships between the chemical structures, such as molecular similarity, presence of certain substructures, or chemical transformations between compounds. We defined a class of network-QSAR models based on molecular networks induced by a sequence of substitution reactions on a chemical structure that generates a partially ordered set (or poset) oriented graph that may be used to predict various molecular properties with quantitative superstructure-activity relationships (QSSAR). The network-QSAR interpolation models defined on poset graphs, namely average poset, cluster expansion, and spline poset, were tested with success for the prediction of several physicochemical properties for diverse chemicals. We introduce the flow network QSAR, a new poset regression model in which the dataset of chemicals, represented as a reaction poset, is transformed into an oriented network of electrical resistances in which the current flow results in a potential at each node. The molecular property considered in the QSSAR model is represented as the electrical potential, and the value of this potential at a particular node is determined by the electrical resistances assigned to each edge and by a system of batteries. Each node with a known value for the molecular property is attached to a battery that sets the potential on that node to the value of the respective molecular property, and no external battery is attached to nodes from the prediction set, representing chemicals for which the values of the molecular property are not known or are intended to be predicted. The flow network QSAR algorithm determines the values of the molecular property for the prediction set of molecules by applying Ohm's law and Kirchhoff's current law to the poset

Use of comparative genomics approaches to characterize interspecies differences in response to environmental chemicals: Challenges, opportunities, and research needs

International Nuclear Information System (INIS)

Burgess-Herbert, Sarah L.; Euling, Susan Y.

2013-01-01

A critical challenge for environmental chemical risk assessment is the characterization and reduction of uncertainties introduced when extrapolating inferences from one species to another. The purpose of this article is to explore the challenges, opportunities, and research needs surrounding the issue of how genomics data and computational and systems level approaches can be applied to inform differences in response to environmental chemical exposure across species. We propose that the data, tools, and evolutionary framework of comparative genomics be adapted to inform interspecies differences in chemical mechanisms of action. We compare and contrast existing approaches, from disciplines as varied as evolutionary biology, systems biology, mathematics, and computer science, that can be used, modified, and combined in new ways to discover and characterize interspecies differences in chemical mechanism of action which, in turn, can be explored for application to risk assessment. We consider how genetic, protein, pathway, and network information can be interrogated from an evolutionary biology perspective to effectively characterize variations in biological processes of toxicological relevance among organisms. We conclude that comparative genomics approaches show promise for characterizing interspecies differences in mechanisms of action, and further, for improving our understanding of the uncertainties inherent in extrapolating inferences across species in both ecological and human health risk assessment. To achieve long-term relevance and consistent use in environmental chemical risk assessment, improved bioinformatics tools, computational methods robust to data gaps, and quantitative approaches for conducting extrapolations across species are critically needed. Specific areas ripe for research to address these needs are recommended

Predictive testing of performance of metals in HTR service environments

International Nuclear Information System (INIS)

Kondo, T.; Shindo, M.; Tamura, M.; Tsuji, H.; Kurata, Y.; Tsukada, T.

1982-01-01

Status of the material testing in simulated HTGR environment is reviewed with special attention focused on the methodology of the prediction of performance in long time. Importance of controlling effective chemical potentials relations in the material-environmental interface is stressed in regard of the complex inter-dependent kinetic relation between oxidation and carbon transport. Based on the recent experimental observations, proposals are made to establish some procedures for conservative prediction of the metal performance

Cytogenetic damages induced in vivo in human lymphocytes by environmental chemicals or radiation

International Nuclear Information System (INIS)

Cebulska-Wasilewska, A.

1999-01-01

The importance of various environmental exposures has been evident in variation in cancer incidence and mortality. Benzene is considered to be a human carcinogen, is clastogenic to rodents and humans, and it affects the immune response. Workers in various industrial plants, are exposed to benzene and benzene related compounds as a result of various activities in which benzene is processed, generated or used. Major sources of environmental exposure to benzene related compounds, continue to be active and passive smoking, auto exhaust, and driving or riding in automobiles. Benzene is of a particular interest, not only because of its known toxicity, but also because this was to be the parent compound and a model for extensive programs of metabolism of a variety of aromatic chemicals. Ionizing radiation is an unavoidable physical agent that is presented in environment, and public opinion is well aware against radiation risk and strongly against it. The aim of the presentation was comparison between cytogenetic damages induced in vivo by environmental chemicals with those of radiation. Results from biomonitoring survey on genotoxicity in human blood cells of benzene and benzene related compounds were compared to damages detected in lymphocytes of persons who had been accidentally exposed to gamma radiation. In the groups, that had been occupationally or environmentally exposed to benzene related compound, total aberration frequencies, or percent of aberrant cells ranged between 0 - 0.16 aberrations/cell or 16% of aberrant cells respectively. A multivariate regression analysis confirmed: (i) a significant association between cytogenetic damage and exposure to benzene related compound, (ii) a possible association between cytogenetic damage and cancer, (iii) a significant influence of smoking habit. In 1996 few persons were suspected of accidental exposure to gamma radiation. To estimate the absorbed doses, lymphocytes from their blood have been analyzed for the presence of

Site-specific data confirm arsenic exposure predicted by the U.S. Environmental Protection Agency.

OpenAIRE

Walker, S; Griffin, S

1998-01-01

The EPA uses an exposure assessment model to estimate daily intake to chemicals of potential concern. At the Anaconda Superfund site in Montana, the EPA exposure assessment model was used to predict total and speciated urinary arsenic concentrations. Predicted concentrations were then compared to concentrations measured in children living near the site. When site-specific information on concentrations of arsenic in soil, interior dust, and diet, site-specific ingestion rates, and arsenic abso...

Development of quantitative structure-activity relationship (QSAR) models to predict the carcinogenic potency of chemicals

International Nuclear Information System (INIS)

Venkatapathy, Raghuraman; Wang Chingyi; Bruce, Robert Mark; Moudgal, Chandrika

2009-01-01

Determining the carcinogenicity and carcinogenic potency of new chemicals is both a labor-intensive and time-consuming process. In order to expedite the screening process, there is a need to identify alternative toxicity measures that may be used as surrogates for carcinogenic potency. Alternative toxicity measures for carcinogenic potency currently being used in the literature include lethal dose (dose that kills 50% of a study population [LD 50 ]), lowest-observed-adverse-effect-level (LOAEL) and maximum tolerated dose (MTD). The purpose of this study was to investigate the correlation between tumor dose (TD 50 ) and three alternative toxicity measures as an estimator of carcinogenic potency. A second aim of this study was to develop a Classification and Regression Tree (CART) between TD 50 and estimated/experimental predictor variables to predict the carcinogenic potency of new chemicals. Rat TD 50 s of 590 structurally diverse chemicals were obtained from the Cancer Potency Database, and the three alternative toxicity measures considered in this study were estimated using TOPKAT, a toxicity estimation software. Though poor correlations were obtained between carcinogenic potency and the three alternative toxicity (both experimental and TOPKAT) measures for the CPDB chemicals, a CART developed using experimental data with no missing values as predictor variables provided reasonable estimates of TD 50 for nine chemicals that were part of an external validation set. However, if experimental values for the three alternative measures, mutagenicity and logP are not available in the literature, then either the CART developed using missing experimental values or estimated values may be used for making a prediction

Environmental Chemicals in Urine and Blood: Improving Methods for Creatinine and Lipid Adjustment

Science.gov (United States)

O’Brien, Katie M.; Upson, Kristen; Cook, Nancy R.; Weinberg, Clarice R.

2015-01-01

Background Investigators measuring exposure biomarkers in urine typically adjust for creatinine to account for dilution-dependent sample variation in urine concentrations. Similarly, it is standard to adjust for serum lipids when measuring lipophilic chemicals in serum. However, there is controversy regarding the best approach, and existing methods may not effectively correct for measurement error. Objectives We compared adjustment methods, including novel approaches, using simulated case–control data. Methods Using a directed acyclic graph framework, we defined six causal scenarios for epidemiologic studies of environmental chemicals measured in urine or serum. The scenarios include variables known to influence creatinine (e.g., age and hydration) or serum lipid levels (e.g., body mass index and recent fat intake). Over a range of true effect sizes, we analyzed each scenario using seven adjustment approaches and estimated the corresponding bias and confidence interval coverage across 1,000 simulated studies. Results For urinary biomarker measurements, our novel method, which incorporates both covariate-adjusted standardization and the inclusion of creatinine as a covariate in the regression model, had low bias and possessed 95% confidence interval coverage of nearly 95% for most simulated scenarios. For serum biomarker measurements, a similar approach involving standardization plus serum lipid level adjustment generally performed well. Conclusions To control measurement error bias caused by variations in serum lipids or by urinary diluteness, we recommend improved methods for standardizing exposure concentrations across individuals. Citation O’Brien KM, Upson K, Cook NR, Weinberg CR. 2016. Environmental chemicals in urine and blood: improving methods for creatinine and lipid adjustment. Environ Health Perspect 124:220–227; http://dx.doi.org/10.1289/ehp.1509693 PMID:26219104

Predictive Models for Carcinogenicity and Mutagenicity: Frameworks,State-of-the-Art, and Perspectives

Science.gov (United States)

Mutagenicity and carcinogenicity are endpoints of major environmental and regulatory concern. These endpoints are also important targets for development of alternative methods for screening and prediction due to the large number of chemicals of potential concern and the tremendou...

Molecular environmental geochemistry

Science.gov (United States)

O'Day, Peggy A.

1999-05-01

The chemistry, mobility, and bioavailability of contaminant species in the natural environment are controlled by reactions that occur in and among solid, aqueous, and gas phases. These reactions are varied and complex, involving changes in chemical form and mass transfer among inorganic, organic, and biochemical species. The field of molecular environmental geochemistry seeks to apply spectroscopic and microscopic probes to the mechanistic understanding of environmentally relevant chemical processes, particularly those involving contaminants and Earth materials. In general, empirical geochemical models have been shown to lack uniqueness and adequate predictive capability, even in relatively simple systems. Molecular geochemical tools, when coupled with macroscopic measurements, can provide the level of chemical detail required for the credible extrapolation of contaminant reactivity and bioavailability over ranges of temperature, pressure, and composition. This review focuses on recent advances in the understanding of molecular chemistry and reaction mechanisms at mineral surfaces and mineral-fluid interfaces spurred by the application of new spectroscopies and microscopies. These methods, such as synchrotron X-ray absorption and scattering techniques, vibrational and resonance spectroscopies, and scanning probe microscopies, provide direct chemical information that can elucidate molecular mechanisms, including element speciation, ligand coordination and oxidation state, structural arrangement and crystallinity on different scales, and physical morphology and topography of surfaces. Nonvacuum techniques that allow examination of reactions in situ (i.e., with water or fluids present) and in real time provide direct links between molecular structure and reactivity and measurements of kinetic rates or thermodynamic properties. Applications of these diverse probes to laboratory model systems have provided fundamental insight into inorganic and organic reactions at

Hazardous Chemicals

Centers for Disease Control (CDC) Podcasts

2007-04-10

Chemicals are a part of our daily lives, providing many products and modern conveniences. With more than three decades of experience, The Centers for Disease Control and Prevention (CDC) has been in the forefront of efforts to protect and assess people's exposure to environmental and hazardous chemicals. This report provides information about hazardous chemicals and useful tips on how to protect you and your family from harmful exposure.  Created: 4/10/2007 by CDC National Center for Environmental Health.   Date Released: 4/13/2007.

System for prediction of environmental emergency dose information network system

International Nuclear Information System (INIS)

Misawa, Makoto; Nagamori, Fumio

2009-01-01

In cases when an accident happens to arise with some risk for emission of a large amount radioactivity from the nuclear facilities, the environmental emergency due to this accident should be predicted rapidly and be informed immediately. The SPEEDI network system for such purpose was completed and now operated by Nuclear Safety Technology Center (NUSTEC) commissioned to do by Ministry of Education, Culture, Sports, Science and Technology, Japan. Fujitsu has been contributing to this project by developing the principal parts of the network performance, by introducing necessary servers, and also by keeping the network in good condition, such as with construction of the system followed by continuous operation and maintenance of the system. Real-time prediction of atmospheric diffusion of radionuclides for nuclear accidents in the world is now available with experimental verification for the real-time emergency response system. Improvement of worldwide version of the SPEEDI network system, accidental discharge of radionuclides with the function of simultaneous prediction for multiple domains and its evaluation is possible. (S. Ohno)

Assessment of predictive dermal exposure to chemicals in the work environment

Directory of Open Access Journals (Sweden)

Agnieszka Jankowska

2017-08-01

Full Text Available Assessment of dermal exposure to chemicals in the work environment is problematic, mainly as a result of the lack of measurement data on occupational exposure to chemicals. Due to common prevalence of occupational skin exposure and its health consequences it is necessary to look for efficient solutions allowing for reliable exposure assessment. The aim of the study is to present predictive models used to assess non-measured dermal exposure, as well as to acquaint Polish users with the principles of the selected model functioning. This paper presents examples of models to assist the employer in the the assessment of occupational exposure associated with the skin contact with chemicals, developed in European Union (EU countries, as well as in countries outside the EU. Based on the literature data dermal exposure models EASE (Estimation and Assessment of Substance Exposure, COSHH Essentials (Control of Substances Hazardous to Health Regulations, DREAM (Dermal Exposure Assessment Method, Stoffenmanager , ECETOC TRA (European Centre for Ecotoxicology and Toxicology of Chemicals Targeted Risk Assessment, MEASE (Metal’s EASE, PHED (Pesticide Handlers Exposure Database, DERM (Dermal Exposure Ranking Method and RISKOFDERM (Risk Assessment of Occupational Dermal Exposure to Chemicals were briefly described. Moreover the characteristics of RISKOFDERM, guidelines for its use, information on input and output data were further detailed. Problem of full work shift dermal exposure assessment is described. An example of exposure assessment using RISKOFDERM and effectiveness evaluation to date were also presented. When no measurements are available, RISKOFDERM allows dermal exposure assessment and thus can improve the risk assessment quality and effectiveness of dermal risk management. Med Pr 2017;68(4:557–569

Searching for “Environmentally-Benign” Antifouling Biocides

Directory of Open Access Journals (Sweden)

Yan Ting Cui

2014-05-01

Full Text Available As the result of the ecological impacts from the use of tributyltins (TBT in shipping, environmental legislation for the registration of chemicals for use in the environment has grown to a monumental challenge requiring product dossiers to include information on the environmental fate and behavior of any chemicals. Specifically, persistence, bioaccumulation and toxicity, collectively known as PBT, are properties of concern in the assessment of chemicals. However, existing measurements of PBT properties are a cumbersome and expensive process, and thus not applied in the early stages of the product discovery and development. Inexpensive methods for preliminary PBT screening would minimize risks arising with the subsequent registration of products. In this article, we evaluated the PBT properties of compounds reported to possess anti-fouling properties using QSAR (quantitative structure-activity relationship prediction programs such as BIOWIN™ (a biodegradation probability program, KOWWIN™ (log octanol-water partition coefficient calculation program and ECOSAR™ (Ecological Structure Activity Relationship Programme. The analyses identified some small (Mr < 400 synthetic and natural products as potential candidates for environmentally benign biocides. We aim to demonstrate that while these methods of estimation have limitations, when applied with discretion, they are powerful tools useful in the early stages of research for compound selection for further development as anti-foulants.

The Molecular Mechanism of Alternative P450-Catalyzed Metabolism of Environmental Phenolic Endocrine-Disrupting Chemicals

DEFF Research Database (Denmark)

Ji, Li; Ji, Shujing; Wang, Chenchen

2018-01-01

Understanding the bioactivation mechanisms to predict toxic metabolites is critical for risk assessment of phenolic endocrine-disrupting chemicals (EDCs). One mechanism involves ipso-substitution, which may contribute to the total turnover of phenolic EDCs, yet the detailed mechanism and its rela...

Flexing the PECs: Predicting environmental concentrations of veterinary drugs in Canadian agricultural soils.

Science.gov (United States)

Kullik, Sigrun A; Belknap, Andrew M

2017-03-01

Veterinary drugs administered to food animals primarily enter ecosystems through the application of livestock waste to agricultural land. Although veterinary drugs are essential for protecting animal health, their entry into the environment may pose a risk for nontarget organisms. A means to predict environmental concentrations of new veterinary drug ingredients in soil is required to assess their environmental fate, distribution, and potential effects. The Canadian predicted environmental concentrations in soil (PECsoil) for new veterinary drug ingredients for use in intensively reared animals is based on the approach currently used by the European Medicines Agency for VICH Phase I environmental assessments. The calculation for the European Medicines Agency PECsoil can be adapted to account for regional animal husbandry and land use practices. Canadian agricultural practices for intensively reared cattle, pigs, and poultry differ substantially from those in the European Union. The development of PECsoil default values and livestock categories representative of typical Canadian animal production methods and nutrient management practices culminates several years of research and an extensive survey and analysis of the scientific literature, Canadian agricultural statistics, national and provincial management recommendations, veterinary product databases, and producers. A PECsoil can be used to rapidly identify new veterinary drugs intended for intensive livestock production that should undergo targeted ecotoxicity and fate testing. The Canadian PECsoil model is readily available, transparent, and requires minimal inputs to generate a screening level environmental assessment for veterinary drugs that can be refined if additional data are available. PECsoil values for a hypothetical veterinary drug dosage regimen are presented and discussed in an international context. Integr Environ Assess Manag 2017;13:331-341. © 2016 Her Majesty the Queen in Right of Canada

Environmentally-Induced Malignancies: An In Vivo Model to Evaluate the Health Impact of Chemicals in Mixed Waste

International Nuclear Information System (INIS)

Maria Pallavicini

2001-01-01

Occupational and environmental exposure to organic ligands, solvents, fuel hydrocarbons, and polychlorinated biphenyls are linked with increased risk of hematologic malignancies. DOE facilities and waste sites in the U.S. are contaminated with mixtures of potentially hazardous chemicals such as metals, organic ligands, solvents, fuel hydrocarbons, polychlorinated biphenyls and radioactive isotopes. A major goal of this project was to establish linkage between chemical/radiation exposure and induction of genomic damage in target populations with the capability to undergo transformation

Environmentally-Induced Malignancies: An In Vivo Model to Evaluate the Health Impact of Chemicals in Mixed Waste

Energy Technology Data Exchange (ETDEWEB)

Maria Pallavicini

2001-05-04

Occupational and environmental exposure to organic ligands, solvents, fuel hydrocarbons, and polychlorinated biphenyls are linked with increased risk of hematologic malignancies. DOE facilities and waste sites in the U.S. are contaminated with mixtures of potentially hazardous chemicals such as metals, organic ligands, solvents, fuel hydrocarbons, polychlorinated biphenyls and radioactive isotopes. A major goal of this project was to establish linkage between chemical/radiation exposure and induction of genomic damage in target populations with the capability to undergo transformation.

Environmental chemicals and thyroid function: an update

DEFF Research Database (Denmark)

Boas, M.; Main, K.M.; Feldt-Rasmussen, U.

2009-01-01

disruption of the developing fetus may have deleterious effects on neurological outcome. Evidence is reviewed for the following groups of chemicals: polychlorinated biphenyls, dioxins, flame retardants, pesticides, perfluorinated chemicals, phthalates, bisphenol A and ultraviolet filters. Chemicals may exert...

Analysis of Chemical Bioactivity through In Vitro Profiling ...

Science.gov (United States)

Safety assessment of drugs and environmental chemicals relies extensively on animal testing. However, the quantity of chemicals needing assessment and challenges of species extrapolation drive the development of alternative approaches. The EPA’s ToxCast and the multiagency Tox21 programs address this through use of an extensive in vitro screening program to generate data on a large library of important environmental chemicals. These in vitro assays encompass both cell-free, biochemical assays targeting proteins that may be potential molecular initiating events and cellular assays that provide coverage of critical signaling pathways and toxicity phenotypes. Effects on model organisms such as the developing zebrafish, are also part of the testing strategy. A variety of computational approaches are used to analyze the resulting complex data sets to gain insight in to inherent biological activity of chemicals and possible mechanisms of toxicity. Several case studies including identification of modulators of estrogen receptor and aromatic hydrocarbon receptor pathways with effects in primary human cell systems will be described. In addition, existing in vivo data from a subset of the chemicals was used to anchor predictive models using in vitro data for a number of adverse endpoints including reproductive and developmental toxicities. The strengths and weaknesses of this approach will be described. This work does not necessarily reflect official Agency policy. Pres

The effect of the indoor environment on the fate of organic chemicals in the urban landscape

International Nuclear Information System (INIS)

Cousins, Anna Palm

2012-01-01

To assess the effect of the indoor environment on the urban fate of organic chemicals, an 8-compartment indoor-inclusive steady state multimedia chemical fate model was developed. The model includes typical urban compartments (air, soil, water, sediment, and urban film) and a novel module representing a generic indoor environment. The model was parameterized to the municipality of Stockholm, Sweden and applied to four organic chemicals with different physical–chemical characteristics and use patterns: formaldehyde, 2,4,6-tribromophenol, di-ethylhexylphthalate and decabromodiphenyl ether. The results show that emissions to indoor air may increase the steady state mass and residence time in the urban environment by a factor of 1.1 to 22 for the four chemicals, compared to if emissions are assigned to outdoor air. This is due to the nested nature of the indoor environment, which creates a physical barrier that prevents chemicals from leaving the urban system with outflowing air. For DEHP and BDE 209, the additional partitioning to indoor surfaces results in a greater importance of the indoor removal pathways from surfaces. The outdoor environmental concentrations of these chemicals are predicted to be lower if emitted to indoor air than if emitted to outdoor air because of the additional indoor removal pathways of dust and indoor film, leading to loss of chemical from the system. For formaldehyde and 2,4,6-TBP outdoor environmental concentrations are not affected by whether the release occurs indoors or outdoors because of the limited partitioning to indoor surfaces. A sensitivity analysis revealed that there appears to be a relationship between logK OA and the impact of the ventilation rate on the urban fate of organic chemicals. -- Highlights: ► A novel indoor-inclusive multimedia urban fate model is developed and applied. ► Emissions indoors may increase the urban chemical residence time. ► Indoor removal from surfaces constitutes an additional loss process

GREENER CHEMICAL PROCESS DESIGN ALTERNATIVES ARE REVEALED USING THE WASTE REDUCTION DECISION SUPPORT SYSTEM (WAR DSS)

Science.gov (United States)

The Waste Reduction Decision Support System (WAR DSS) is a Java-based software product providing comprehensive modeling of potential adverse environmental impacts (PEI) predicted to result from newly designed or redesigned chemical manufacturing processes. The purpose of this so...

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.

Prediction of chemical, physical and sensory data from process parameters for frozen cod using multivariate analysis

DEFF Research Database (Denmark)

Bechmann, Iben Ellegaard; Jensen, H.S.; Bøknæs, Niels

1998-01-01

Physical, chemical and sensory quality parameters were determined for 115 cod (Gadus morhua) samples stored under varying frozen storage conditions. Five different process parameters (period of frozen storage, frozen storage. temperature, place of catch, season for catching and state of rigor) were...... varied systematically at two levels. The data obtained were evaluated using the multivariate methods, principal component analysis (PCA) and partial least squares (PLS) regression. The PCA models were used to identify which process parameters were actually most important for the quality of the frozen cod....... PLS models that were able to predict the physical, chemical and sensory quality parameters from the process parameters of the frozen raw material were generated. The prediction abilities of the PLS models were good enough to give reasonable results even when the process parameters were characterised...

Acclimation of Chlamydomonas reinhardtii to ultraviolet radiation and its impact on chemical toxicity

Energy Technology Data Exchange (ETDEWEB)

Korkaric, Muris; Xiao, Mao [Eawag, Swiss Federal Institute of Aquatic Science and Technology, Department of Environmental Toxicology, 8600 Duebendorf (Switzerland); ETH Zürich, Institute of Biogeochemistry and Pollutant Dynamics, 8092 Zürich (Switzerland); Behra, Renata [Eawag, Swiss Federal Institute of Aquatic Science and Technology, Department of Environmental Toxicology, 8600 Duebendorf (Switzerland); Eggen, Rik I.L., E-mail: rik.eggen@eawag.ch [Eawag, Swiss Federal Institute of Aquatic Science and Technology, Department of Environmental Toxicology, 8600 Duebendorf (Switzerland); ETH Zürich, Institute of Biogeochemistry and Pollutant Dynamics, 8092 Zürich (Switzerland)

2015-10-15

Highlights: • Systematic study of UVR acclimation and its impact on chemical toxicity in C. reinhardtii. • UVR acclimation is mediated through fast and reversible physiological defense mechanisms. • Pigment analysis suggests a role of lutein in UVR acclimation. • Co-tolerance to rose bengal suggests a role of singlet oxygen defense in UVR acclimation. • Knowledge on the toxic mechanism of chemicals needed to predict co-tolerance. - Abstract: The toxicity of chemical pollutants can be modulated under stressful environmental conditions, such as increased temperature, salinity or ultraviolet radiation (UVR), due to the interaction of effects during simultaneous stressor exposure. However, organisms may acclimate to such conditions by activation of physiological and biochemical defence mechanisms. In sequential exposures, organisms acclimated to environmental stressors may display an increased sensitivity or co-tolerance towards chemical pollutants. It has been suggested that co-tolerance might be expected for similarly acting stressors due to common defence mechanisms. To test this for combinations of UVR and chemical stressors, we first acclimatized the model green alga Chlamydomonas reinhardtii to UVR and subsequently compared the sensitivity of UVR pre-exposed and control algae towards chemicals. Selected chemicals all act on photosynthesis and thus share a common physiological target, but display distinct toxicity mechanisms. Results showed that UVR pre-exposure for four days partially inhibited algal growth and photosynthesis, but also increased algal tolerance to higher UVR levels, confirming UVR acclimation. HPLC analysis of algal pigments indicated that UVR acclimation might in part be explained by the protective function of lutein while the contribution of UVR absorbing compounds was less clear. Challenge exposure to chemicals in the absence of UVR showed that acclimated algae were co-tolerant to the photosensitizer rose bengal, but not to the

Acclimation of Chlamydomonas reinhardtii to ultraviolet radiation and its impact on chemical toxicity

International Nuclear Information System (INIS)

Korkaric, Muris; Xiao, Mao; Behra, Renata; Eggen, Rik I.L.

2015-01-01

Highlights: • Systematic study of UVR acclimation and its impact on chemical toxicity in C. reinhardtii. • UVR acclimation is mediated through fast and reversible physiological defense mechanisms. • Pigment analysis suggests a role of lutein in UVR acclimation. • Co-tolerance to rose bengal suggests a role of singlet oxygen defense in UVR acclimation. • Knowledge on the toxic mechanism of chemicals needed to predict co-tolerance. - Abstract: The toxicity of chemical pollutants can be modulated under stressful environmental conditions, such as increased temperature, salinity or ultraviolet radiation (UVR), due to the interaction of effects during simultaneous stressor exposure. However, organisms may acclimate to such conditions by activation of physiological and biochemical defence mechanisms. In sequential exposures, organisms acclimated to environmental stressors may display an increased sensitivity or co-tolerance towards chemical pollutants. It has been suggested that co-tolerance might be expected for similarly acting stressors due to common defence mechanisms. To test this for combinations of UVR and chemical stressors, we first acclimatized the model green alga Chlamydomonas reinhardtii to UVR and subsequently compared the sensitivity of UVR pre-exposed and control algae towards chemicals. Selected chemicals all act on photosynthesis and thus share a common physiological target, but display distinct toxicity mechanisms. Results showed that UVR pre-exposure for four days partially inhibited algal growth and photosynthesis, but also increased algal tolerance to higher UVR levels, confirming UVR acclimation. HPLC analysis of algal pigments indicated that UVR acclimation might in part be explained by the protective function of lutein while the contribution of UVR absorbing compounds was less clear. Challenge exposure to chemicals in the absence of UVR showed that acclimated algae were co-tolerant to the photosensitizer rose bengal, but not to the

Environmental forensic research for emerging contaminants in complex environmental matrices

Science.gov (United States)

The United States Environmental Protection Agency has established criteria to address many of the significant traditional pollutants demonstrated to have adverse affects on environmental quality. However, new chemicals are being created almost daily, and these new chemicals, as ...

An overview of human biomonitoring of environmental chemicals in the Canadian Health Measures Survey: 2007-2019.

Science.gov (United States)

Haines, Douglas A; Saravanabhavan, Gurusankar; Werry, Kate; Khoury, Cheryl

2017-03-01

Human biomonitoring (HBM) is used to indicate and quantify exposure by measuring environmental chemicals, their metabolites or reaction products in biological specimens. The biomonitoring component of the Canadian Health Measures Survey (CHMS) is the most comprehensive initiative providing general population HBM data in Canada. The CHMS is an ongoing cross-sectional direct measures survey implemented in 2-year cycles. It provides nationally-representative data on health, nutritional status, environmental exposures, and related risks and protective characteristics. The survey follows a robust planning, design and sampling protocol as well as a comprehensive quality assurance and quality control regime implemented for all aspect of the survey to ensure the validity of the HBM results. HBM blood and urine data are available for CHMS cycles 1 (2007-2009), 2 (2009-2011) and 3 (2012-2013). Field collection has been completed for cycle 4 (2014-2015), with cycle 5 (2016-2017) in progress and cycle 6 planning (2018-2019) being finalized. Biomonitoring results for 279 chemicals are expected over the six cycles of the CHMS (220 in individual blood, urine or hair samples, and 59 in pooled serum samples). The chemicals include metals and trace elements, polychlorinated biphenyls (PCBs), organochlorines, flame retardants, perfluoroalkyl substances, volatile organic compounds (VOCs) and metabolites, environmental phenols, triclocarban, acrylamide, pesticides (e.g., triazines, carbamates, organophosphates, phenoxy, pyrethroids) and/or their metabolites, chlorophenols, polycyclic aromatic hydrocarbon (PAH) metabolites, phthalates and alternate plasticizer metabolites, and tobacco biomarkers. Approximately one half of the chemicals measured in individual blood and urine samples over the first three cycles were detected in more than 60% of samples. CHMS biomonitoring data have been used to establish baseline HBM concentrations in Canadians; inform public health, regulatory risk

Annual Report 1998: Chemical Structure and Dynamics

Energy Technology Data Exchange (ETDEWEB)

SD Colson; RS McDowell

1999-05-10

The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Labo- ratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of- the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interracial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in envi- ronmental chemistry and in nuclear waste proc- essing and storage; and (3) developing state-of- the-art analytical methods for characterizing com- plex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. Our program aims at achieving a quantitative understanding of chemical reactions at interfaces and, more generally, in condensed media, compa- rable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for pre- dicting macroscopic chemical behavior in con- densed and heterogeneous media, which will add significantly to the value of field-scale envi- ronmental models, predictions of short- and long- term nuclear waste storage stabilities, and other areas related to the primary missions of the U.S. Department of Energy (DOE).

Risk Analysis for Environmental Health Triage

International Nuclear Information System (INIS)

Bogen, K T

2005-01-01

The Homeland Security Act mandates development of a national, risk-based system to support planning for, response to and recovery from emergency situations involving large-scale toxic exposures. To prepare for and manage consequences effectively, planners and responders need not only to identify zones of potentially elevated individual risk, but also to predict expected casualties. Emergency response support systems now define ''consequences'' by mapping areas in which toxic chemical concentrations do or may exceed Acute Exposure Guideline Levels (AEGLs) or similar guidelines. However, because AEGLs do not estimate expected risks, current unqualified claims that such maps support consequence management are misleading. Intentionally protective, AEGLs incorporate various safety/uncertainty factors depending on scope and quality of chemical-specific toxicity data. Some of these factors are irrelevant, and others need to be modified, whenever resource constraints or exposure-scenario complexities require responders to make critical trade-off (triage) decisions in order to minimize expected casualties. AEGL-exceedance zones cannot consistently be aggregated, compared, or used to calculate expected casualties, and so may seriously misguide emergency response triage decisions. Methods and tools well established and readily available to support environmental health protection are not yet developed for chemically related environmental health triage. Effective triage decisions involving chemical risks require a new assessment approach that focuses on best estimates of likely casualties, rather than on upper plausible bounds of individual risk. If risk-based consequence management is to become a reality, federal agencies tasked with supporting emergency response must actively coordinate to foster new methods that can support effective environmental health triage

Exposure to widespread environmental endocrine disrupting chemicals and human sperm sex ratio

International Nuclear Information System (INIS)

Jurewicz, Joanna; Radwan, Michał; Sobala, Wojciech; Radwan, Paweł; Jakubowski, Lucjusz; Wielgomas, Bartosz; Ligocka, Danuta; Brzeźnicki, Sławomir; Hanke, Wojciech

2016-01-01

In recent years, a trend toward a declining proportion of male births has been noted in several, but not all, industrialized countries. The underlying reason for the drop in the sex ratio is unclear, but one theory states that widespread environmental endocrine disrupting chemicals affecting the male reproductive system in a negative manner could be part of the explanation. The present study was designed to investigate whether the urinary phthalate, pyrethroids and polycyclic aromatic hydrocarbons metabolites concentrations were associated with sperm Y:X ratio. The study population consisted of 194 men aged under 45 years of age who attended infertility clinic in Lodz, Poland for diagnostic purposes with normal semen concentration of 20–300 mln/ml or with slight oligozoospermia (semen concentration of 15–20 mln/ml) (WHO, 1999). The Y:X ratio was assessed by fluorescent in situ hybridization. Urinary concentrations of 1-hydroxypyrene were measured by high performance liquid chromatography, phthalate metabolites were analyzed using a procedure based on the LC-MS/MS methods and metabolites of synthetic pyrethroids were assessed by gas chromatography ion-tap mass spectrometry method. After adjustment for potential confounders (past diseases, age, abstinence, smoking, alcohol consumption, sperm concentration, motility, morphology) 5OH MEHP, CDCCA to TDCCA and 1-OHP was negatively related to Y:X sperm chromosome ratio (p = 0.033, p < 0.001, p = 0.047 respectively). As this is the first study to elucidate the association between the level of metabolites of widespread environmental endocrine disrupting chemicals (phthalates, synthetic pyrethroids, polycyclic aromatic hydrocarbons) on sex chromosome ratio in sperm therefore, these findings require further replication in other populations. - Highlights: • Urinary phthalate metabolites levels were significantly associated with a decrease in Y/X chromosome bearing sperm. • The levels of 1-hydroxypyrene in urine

Sensitivity of the Early Development of Ramshorn Snail, Marisa cornuarietis (Ampullariidae) to Environmental Chemicals

OpenAIRE

Sawasdee, Banthita

2011-01-01

In this study, the suitability of the M. cornuarietis embryo toxicity test (MariETT) for environmental chemicals was investigated. The purpose of this study was to determine the sensitivity of the recently introduced M. cornuarietis embryo toxicity test (MariETT) using selected metals (inorganic pollutants) and pesticides (organic pollutants), and to compare its sensitivity and practicability to other established bioassay. The following endpoints were observed: mortality, formation of tentacl...

Predictive models for the assessment of occupational exposure to chemicals: A new challenge for employers

Directory of Open Access Journals (Sweden)

Jan Piotr Gromiec

2013-10-01

Full Text Available Employers are obliged to carry out and document the risk associated with the use of chemical substances. The best but the most expensive method is to measure workplace concentrations of chemicals. At present no "measureless" method for risk assessment is available in Poland, but predictive models for such assessments have been developed in some countries. The purpose of this work is to review and evaluate the applicability of selected predictive methods for assessing occupational inhalation exposure and related risk to check the compliance with Occupational Exposure Limits (OELs, as well as the compliance with REACH obligations. Based on the literature data HSE COSHH Essentials, EASE, ECETOC TRA, Stoffenmanager, and EMKG-Expo-Tool were evaluated. The data on validation of predictive models were also examined. It seems that predictive models may be used as a useful method for Tier 1 assessment of occupational exposure by inhalation. Since the levels of exposure are frequently overestimated, they should be considered as "rational worst cases" for selection of proper control measures. Bearing in mind that the number of available exposure scenarios and PROC categories is limited, further validation by field surveys is highly recommended. Predictive models may serve as a good tool for preliminary risk assessment and selection of the most appropriate risk control measures in Polish small and medium size enterprises (SMEs providing that they are available in the Polish language. This also requires an extensive training of their future users. Med Pr 2013;64(5:699–716

Zebrafish whole-adult-organism chemogenomics for large-scale predictive and discovery chemical biology.

Directory of Open Access Journals (Sweden)

Siew Hong Lam

2008-07-01

Full Text Available The ability to perform large-scale, expression-based chemogenomics on whole adult organisms, as in invertebrate models (worm and fly, is highly desirable for a vertebrate model but its feasibility and potential has not been demonstrated. We performed expression-based chemogenomics on the whole adult organism of a vertebrate model, the zebrafish, and demonstrated its potential for large-scale predictive and discovery chemical biology. Focusing on two classes of compounds with wide implications to human health, polycyclic (halogenated aromatic hydrocarbons [P(HAHs] and estrogenic compounds (ECs, we generated robust prediction models that can discriminate compounds of the same class from those of different classes in two large independent experiments. The robust expression signatures led to the identification of biomarkers for potent aryl hydrocarbon receptor (AHR and estrogen receptor (ER agonists, respectively, and were validated in multiple targeted tissues. Knowledge-based data mining of human homologs of zebrafish genes revealed highly conserved chemical-induced biological responses/effects, health risks, and novel biological insights associated with AHR and ER that could be inferred to humans. Thus, our study presents an effective, high-throughput strategy of capturing molecular snapshots of chemical-induced biological states of a whole adult vertebrate that provides information on biomarkers of effects, deregulated signaling pathways, and possible affected biological functions, perturbed physiological systems, and increased health risks. These findings place zebrafish in a strategic position to bridge the wide gap between cell-based and rodent models in chemogenomics research and applications, especially in preclinical drug discovery and toxicology.

Investigation of the influence of physical and chemical properties of biodiesel in the fuel economy, energy and environmental performance of motor diesel

Directory of Open Access Journals (Sweden)

Korpach А.

2016-08-01

Full Text Available Due to exhaustion of world energy reserves and significant environmental pollution by harmful substances, current research aimed at determining the effectiveness of alternative fuels. In the article compare two samples of biodiesel and studied their physical and chemical properties accordance with International Standard. Effect of different samples of biodiesel in fuel economy, energy and environmental performance automotive diesel determined by the bench tests of 4CH11,0/12.5 (D-241 diesel. The difference between physical and chemical properties of two biodiesel samples influenced to the fuel efficiency and environmental performance of the diesel. Operation on biodiesel with higher density and kinematic viscosity provide increases of maximum power and torque and increase fuel consumption. It also increases the concentration of nitrogen oxides in exhaust gases and it opacity. The results allow evaluate how the deviation of physical and chemical properties of biodiesel could affect the operational performance of the engine.

Stochastic models for predicting environmental impact in aquatic ecosystems

International Nuclear Information System (INIS)

Stewart-Oaten, A.

1986-01-01

The purpose of stochastic predictions are discussed in relation to the environmental impacts of nuclear power plants on aquatic ecosystems. One purpose is to aid in making rational decisions about whether a power plant should be built, where, and how it should be designed. The other purpose is to check on the models themselves in the light of what eventually happens. The author discusses the role or statistical decision theory in the decision-making problem. Various types of stochastic models and their problems are presented. In addition some suggestions are made for generating usable stochastic models, and checking and improving on them. 12 references

Externalizing Problems in Childhood and Adolescence Predict Subsequent Educational Achievement but for Different Genetic and Environmental Reasons

Science.gov (United States)

Lewis, Gary J.; Asbury, Kathryn; Plomin, Robert

2017-01-01

Background: Childhood behavior problems predict subsequent educational achievement; however, little research has examined the etiology of these links using a longitudinal twin design. Moreover, it is unknown whether genetic and environmental innovations provide incremental prediction for educational achievement from childhood to adolescence.…

Development of polyparameter linear free energy relationship models for octanol-air partition coefficients of diverse chemicals.

Science.gov (United States)

Jin, Xiaochen; Fu, Zhiqiang; Li, Xuehua; Chen, Jingwen

2017-03-22

The octanol-air partition coefficient (K OA ) is a key parameter describing the partition behavior of organic chemicals between air and environmental organic phases. As the experimental determination of K OA is costly, time-consuming and sometimes limited by the availability of authentic chemical standards for the compounds to be determined, it becomes necessary to develop credible predictive models for K OA . In this study, a polyparameter linear free energy relationship (pp-LFER) model for predicting K OA at 298.15 K and a novel model incorporating pp-LFERs with temperature (pp-LFER-T model) were developed from 795 log K OA values for 367 chemicals at different temperatures (263.15-323.15 K), and were evaluated with the OECD guidelines on QSAR model validation and applicability domain description. Statistical results show that both models are well-fitted, robust and have good predictive capabilities. Particularly, the pp-LFER model shows a strong predictive ability for polyfluoroalkyl substances and organosilicon compounds, and the pp-LFER-T model maintains a high predictive accuracy within a wide temperature range (263.15-323.15 K).

Exploratory multivariate modeling and prediction of the physico-chemical properties of surface water and groundwater

Science.gov (United States)

Ayoko, Godwin A.; Singh, Kirpal; Balerea, Steven; Kokot, Serge

2007-03-01

SummaryPhysico-chemical properties of surface water and groundwater samples from some developing countries have been subjected to multivariate analyses by the non-parametric multi-criteria decision-making methods, PROMETHEE and GAIA. Complete ranking information necessary to select one source of water in preference to all others was obtained, and this enabled relationships between the physico-chemical properties and water quality to be assessed. Thus, the ranking of the quality of the water bodies was found to be strongly dependent on the total dissolved solid, phosphate, sulfate, ammonia-nitrogen, calcium, iron, chloride, magnesium, zinc, nitrate and fluoride contents of the waters. However, potassium, manganese and zinc composition showed the least influence in differentiating the water bodies. To model and predict the water quality influencing parameters, partial least squares analyses were carried out on a matrix made up of the results of water quality assessment studies carried out in Nigeria, Papua New Guinea, Egypt, Thailand and India/Pakistan. The results showed that the total dissolved solid, calcium, sulfate, sodium and chloride contents can be used to predict a wide range of physico-chemical characteristics of water. The potential implications of these observations on the financial and opportunity costs associated with elaborate water quality monitoring are discussed.

Prediction of Chemical Carcinogenicity in Rodents from in vitro Genetic Toxicity Assays

Science.gov (United States)

Tennant, Raymond W.; Margolin, Barry H.; Shelby, Michael D.; Zeiger, Errol; Haseman, Joseph K.; Spalding, Judson; Caspary, William; Resnick, Michael; Stasiewicz, Stanley; Anderson, Beth; Minor, Robert

1987-05-01

Four widely used in vitro assays for genetic toxicity were evaluated for their ability to predict the carcinogenicity of selected chemicals in rodents. These assays were mutagenesis in Salmonella and mouse lymphoma cells and chromosome aberrations and sister chromatid exchanges in Chinese hamster ovary cells. Seventy-three chemicals recently tested in 2-year carcinogenicity studies conducted by the National Cancer Institute and the National Toxicology Program were used in this evaluation. Test results from the four in vitro assays did not show significant differences in individual concordance with the rodent carcinogenicity results; the concordance of each assay was approximately 60 percent. Within the limits of this study there was no evidence of complementarity among the four assays, and no battery of tests constructed from these assays improved substantially on the overall performance of the Salmonella assay. The in vitro assays which represented a range of three cell types and four end points did show substantial agreement among themselves, indicating that chemicals positive in one in vitro assay tended to be positive in the other in vitro assays. To help put this project into its proper context, we emphasize certain features of the study: 1) Standard protocols were used to mimic the major use of STTs worldwide--screening for mutagens and carcinogens; no attempt was made to optimize protocols for specific chemicals. 2) The 73 NTP chemicals and their 60% incidence of carcinogenicity are probably not representative of the universe of chemicals but rather reflect the recent chemical selection process for the NTP carcinogenicity assay. 3) The small, diverse group of chemicals precludes a meaningful evaluation of the predictive utility of chemical structure information. 4) The NTP is currently testing these same 73 chemicals in two in vivo STTs for chromosomal effects. 5) Complete data for an additional group of 30 to 40 NTP chemicals will be gathered on

Evaluation of Artificial Intelligence Based Models for Chemical Biodegradability Prediction

Directory of Open Access Journals (Sweden)

Aleksandar Sabljic

2004-12-01

Full Text Available This study presents a review of biodegradability modeling efforts including a detailed assessment of two models developed using an artificial intelligence based methodology. Validation results for these models using an independent, quality reviewed database, demonstrate that the models perform well when compared to another commonly used biodegradability model, against the same data. The ability of models induced by an artificial intelligence methodology to accommodate complex interactions in detailed systems, and the demonstrated reliability of the approach evaluated by this study, indicate that the methodology may have application in broadening the scope of biodegradability models. Given adequate data for biodegradability of chemicals under environmental conditions, this may allow for the development of future models that include such things as surface interface impacts on biodegradability for example.

Binary Classification of a Large Collection of Environmental Chemicals from Estrogen Receptor Assays by Quantitative Structure-Activity Relationship and Machine Learning Methods

Science.gov (United States)

ABSTRACT: There are thousands of environmental chemicals subject to regulatory decisions for endocrine disrupting potential. A promising approach to manage this large universe of untested chemicals is to use a prioritization filter that combines in vitro assays with in silico QSA...

Toxicity assessment of unintentional exposure to multiple chemicals

International Nuclear Information System (INIS)

Mumtaz, M.M.; Ruiz, P.; De Rosa, C.T.

2007-01-01

Typically exposure to environmental chemicals is unintentional, and often the exposure is to chemical mixtures, either simultaneously or sequentially. When exposure occurs, in public health practice, it is prudent to ascertain if thresholds for harmful health effects are exceeded, whether by individual chemicals or by chemicals in combination. Three alternative approaches are available for assessing the toxicity of chemical mixtures. Each approach, however, has shortcomings. As the procedures of each approach are described in this paper, at various steps research needs are identified. Recently, reliance has increased on computational toxicology methods for predicting toxicological effects when data are limited. Advances in molecular biology, identification of biomarkers, and availability of accurate and sensitive methods allow us to more precisely define the relationships between multiple chemical exposures and health effects, both qualitatively and quantitatively. Key research needs are best fulfilled through collaborative research. It is through such collaborations that resources are most effectively leveraged to further develop and apply toxicity assessment methods that advance public health practices in vulnerable communities

The Matthew effect in environmental science publication: A bibliometric analysis of chemical substances in journal articles

DEFF Research Database (Denmark)

Grandjean, Philippe; Eriksen, Mette Lindholm; Ellegaard, Ole

2011-01-01

attention. Results The 119,636 journal articles found had 760,056 CAS number links during 2000-2009. The top-20 environmental chemicals consisted of metals, (chlorinated) biphenyls, polyaromatic hydrocarbons, benzene, and ethanol and contributed 12% toward the total number of links- Each of the top-20...... substances was covered by 2,000-10,000 articles during the decade. The numbers for the 10-year period were similar to the total numbers of pre-2000 articles on the same chemicals. However, substances considered a high priority from a regulatory viewpoint, due to lack of documentation, showed very low...

Illustrating sensitivity in environmental fate models using partitioning maps - application to selected contaminants

Energy Technology Data Exchange (ETDEWEB)

Meyer, T.; Wania, F. [Univ. of Toronto at Scarborough - DPES, Toronto (Canada)

2004-09-15

Generic environmental multimedia fate models are important tools in the assessment of the impact of organic pollutants. Because of limited possibilities to evaluate generic models by comparison with measured data and the increasing regulatory use of such models, uncertainties of model input and output are of considerable concern. This led to a demand for sensitivity and uncertainty analyses for the outputs of environmental fate models. Usually, variations of model predictions of the environmental fate of organic contaminants are analyzed for only one or at most a few selected chemicals, even though parameter sensitivity and contribution to uncertainty are widely different for different chemicals. We recently presented a graphical method that allows for the comprehensive investigation of model sensitivity and uncertainty for all neutral organic chemicals simultaneously. This is achieved by defining a two-dimensional hypothetical ''chemical space'' as a function of the equilibrium partition coefficients between air, water, and octanol (K{sub OW}, K{sub AW}, K{sub OA}), and plotting sensitivity and/or uncertainty of a specific model result to each input parameter as function of this chemical space. Here we show how such sensitivity maps can be used to quickly identify the variables with the highest influence on the environmental fate of selected, chlorobenzenes, polychlorinated biphenyls (PCBs), polycyclic aromatic hydrocarbons (PAHs), hexachlorocyclohexanes (HCHs) and brominated flame retardents (BFRs).

Chemistry for environmental scientists

International Nuclear Information System (INIS)

Moeller, Detlev

2015-01-01

Non-chemists in environmental sciences and engineering (e.g. physicists, biologists, ecologists, geographers, soil scientists, hydrologists, meteorologists, economists, engineers) need chemical basic knowledge for understanding chemical processes in the environment. This book focuses on general and fundamental chemistry (including required physics) such as properties and bonding of matter, chemical kinetics and mechanisms, phase and chemical equilibrium, the basic features of air (gases), water (liquids) and soil (solids) and the most important substances and their reactions in the environment. Selected key environmental chemical processes are shortly characterised in the light of multi-component and multiphase chemistry. This book is also useful for chemists who are beginning work on environmental issues.

Chemistry for environmental scientists

Energy Technology Data Exchange (ETDEWEB)

Moeller, Detlev [Brandenburgische Technische Univ., Berlin (Germany). Lehrstuhl fuer Luftchemie und Luftreinhaltung

2015-07-01

Non-chemists in environmental sciences and engineering (e.g. physicists, biologists, ecologists, geographers, soil scientists, hydrologists, meteorologists, economists, engineers) need chemical basic knowledge for understanding chemical processes in the environment. This book focuses on general and fundamental chemistry (including required physics) such as properties and bonding of matter, chemical kinetics and mechanisms, phase and chemical equilibrium, the basic features of air (gases), water (liquids) and soil (solids) and the most important substances and their reactions in the environment. Selected key environmental chemical processes are shortly characterised in the light of multi-component and multiphase chemistry. This book is also useful for chemists who are beginning work on environmental issues.