ECOSAR model performance with a large test set of industrial chemicals

Reuschenbach, Peter; Silvani, Maurizio; Dammann, Martina; Warnecke, Dietmar; Knacker, Thomas

doi:10.1016/j.chemosphere.2007.12.006

Cited by 152 publications

(51 citation statements)

References 13 publications

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“…The narcosis QSAR is the basis of the nonspecific toxicity models included in the EpiSuite software used by the U.S. Environmental Protection Agency (U.S. EPA) for actions under the Toxic Substances Control Act [19] (http:// epa.gov/oppt/newchems/tools/21ecosar.htm). As part of an ongoing analysis to assess the validity of models for use under REACH, the EpiSuite narcosis QSAR developed using fathead minnow data has been shown to perform well in estimating toxicity for other fish species [20]. Accordingly, the EpiSuite narcosis model has been included in the Organisation for Economic Co-operation and Development (OECD) Application Toolbox [18] to address the REACH legislation.…”

Section: Aop Case Example 1: Narcosismentioning

confidence: 99%

Adverse outcome pathways: A conceptual framework to support ecotoxicology research and risk assessment

Ankley

Bennett

Erickson

et al. 2009

Enviro Toxic and Chemistry

2,168

1,240

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Ecological risk assessors face increasing demands to assess more chemicals, with greater speed and accuracy, and to do so using fewer resources and experimental animals. New approaches in biological and computational sciences may be able to generate mechanistic information that could help in meeting these challenges. However, to use mechanistic data to support chemical assessments, there is a need for effective translation of this information into endpoints meaningful to ecological risk-effects on survival, development, and reproduction in individual organisms and, by extension, impacts on populations. Here we discuss a framework designed for this purpose, the adverse outcome pathway (AOP). An AOP is a conceptual construct that portrays existing knowledge concerning the linkage between a direct molecular initiating event and an adverse outcome at a biological level of organization relevant to risk assessment. The practical utility of AOPs for ecological risk assessment of chemicals is illustrated using five case examples. The examples demonstrate how the AOP concept can focus toxicity testing in terms of species and endpoint selection, enhance across-chemical extrapolation, and support prediction of mixture effects. The examples also show how AOPs facilitate use of molecular or biochemical endpoints (sometimes referred to as biomarkers) for forecasting chemical impacts on individuals and populations. In the concluding sections of the paper, we discuss how AOPs can help to guide research that supports chemical risk assessments and advocate for the incorporation of this approach into a broader systems biology framework.

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Section: Aop Case Example 1: Narcosismentioning

confidence: 99%

Adverse outcome pathways: A conceptual framework to support ecotoxicology research and risk assessment

Ankley

Bennett

Erickson

et al. 2009

Enviro Toxic and Chemistry

2,168

1,240

View full text Add to dashboard Cite

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“…32) Metabolites generally show less aquatic toxicity than does pesticide itself, but unexpected toxicity is not ruled out. Instead of conducting any toxicity study, QSAR approaches 33,34) using the relationship of toxicity with physico-chemical parameters such as log K ow have been applied to predict the ecotoxicity of a chemical. The ECOSAR program (ver.…”

Section: Discussionmentioning

confidence: 99%

“…The ECOSAR program (ver. 1.11), 35) one of the most popular models, 34) estimates aquatic toxicity based on regression from training sets of experimentally obtained ecotoxicity data with a physico-chemical property (mainly estimated log K ow ) by taking account of 111 chemical classes, such as aldehydes and esters. ECOSAR predicted the LC 50 and EC 50 values of each metabolite mostly within one order of magnitude, but a few outliers were found (Tables 1-3).…”

Section: Discussionmentioning

confidence: 99%

Acute aquatic toxicity of metofluthrin metabolites in the environment

et al. 2013

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Acute aquatic toxicity of eight major metabolites of the pyrethroid insecticide metofluthrin, potentially formed via oxidation and ester cleavage in the environment, was examined using three representative species, fathead minnow (Pimephales promelas), Daphnia magna and green alga (Pseudokirchneriella subcapitata). All metabolites showed a wide range of toxicity but were more than a hundredfold and tenfold less toxic than metofluthrin to pyrethroid-sensitive (fish and daphnid) and -insensitive (algal) taxa, respectively; 0.44 to >120 mg/L (fish 96-hr LC 50 ), 6.3 to >120 mg/L(daphnid 48-hr EC 50 ), and 2.6 to >110 mg/L (algal 96-hr E y C 50 ). The structural modification via ester cleavage and/or oxidation was found to significantly control the acute aquatic toxicity of the metabolites. The decreased lipophilicity in the metabolites generally resulted in much less acute toxicity, the extent of which was dependent on an introduced functional group such as formyl as a toxicophore and carboxyl causing a higher acidity.

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“…This physiochemical information can then be used to conduct structure activity relationship (SAR) analyses. EPA uses SAR to predict the toxicity to aquatic organisms (Reuschenbach et al, 2008;Environmental Protection Agency, 2007). These combined in silico methods have undergone independent, scientific review (Environmental Protection Agency, 1994;EUROPA, 2006;European Commission, 2003).…”

Section: Review Of Epa New Chemical Review Methodologiesmentioning

confidence: 99%

EPAs methodology to inform TSCA pre-manufacturing notification decision-making: a critical analysis based on chemicals regulated by consent order

Borotkanics

Locke

2017

IJRAM

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Abstract:Regulatory toxicology has emerged as a necessary discipline to ensure chemicals introduced into commerce are safe. The New Chemicals program is a regulatory toxicology program required under the Toxic Substances Control Act (TSCA) where the US Environmental Protection Agency (EPA) evaluates new or significant new uses of existing chemicals. Submitters are not required to include human or environmental effects data, or undertake toxicity testing and so constrain the EPA and the basic data available to make informed decisions. We therefore sought to determine the methodology used by this program to inform regulatory, consent order decisions. We found that the EPA applied analogue analyses, or in silico methods to inform two-thirds of the decisions evaluated. No new tests were carried out. This study's findings are important for other regulators in the potential adoption of alternative testing methods to inform regulatory decisions going forward.Keywords: TSCA new chemicals program; alternative test methods; tiered testing strategy.Reference to this paper should be made as follows: Borotkanics, R. and Locke, P. (2017) 'EPAs methodology to inform TSCA pre-manufacturing notification decision-making: a critical analysis based on chemicals regulated by consent order', Int.

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ECOSAR model performance with a large test set of industrial chemicals

Cited by 152 publications

References 13 publications

Adverse outcome pathways: A conceptual framework to support ecotoxicology research and risk assessment

Adverse outcome pathways: A conceptual framework to support ecotoxicology research and risk assessment

Acute aquatic toxicity of metofluthrin metabolites in the environment

EPAs methodology to inform TSCA pre-manufacturing notification decision-making: a critical analysis based on chemicals regulated by consent order

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