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DOI10.1016/j.chemosphere.2017.11.137
Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments
Tebes-Stevens, Caroline1; Patel, Jay M.2; Koopmans, Michaela3; Olmstead, John3; Hilal, Said H.1; Pope, Nick; Weber, Eric J.1; Wolfe, Kurt1
发表日期2018-03-01
ISSN0045-6535
卷号194页码:94-106
英文摘要

Eight software applications are compared for their performance in estimating the octanol-water partition coefficient (K-ow), melting point, vapor pressure and water solubility for a dataset of polychlorinated biphenyls, polybrominated diphenyl ethers, polychlorinated dibenzodioxins, and polycyclic aromatic hydrocarbons. The predicted property values are compared against a curated dataset of measured property values compiled from the scientific literature with careful consideration given to the analytical methods used for property measurements of these hydrophobic chemicals. The variability in the predicted values from different calculators generally increases for higher values of K-ow and melting point and for lower values of water solubility and vapor pressure. For each property, no individual calculator outperforms the others for all four of the chemical classes included in the analysis. Because calculator performance varies based on chemical class and property value, the geometric mean and the median of the calculated values from multiple calculators that use different estimation algorithms are recommended as more reliable estimates of the property value than the value from any single calculator. (C) 2017 Elsevier Ltd. All rights reserved.


英文关键词Physicochemical property;QSAR;Predictive models;Consensus;Cherninformatics;Persistent Organic Pollutants (POPs)
语种英语
WOS记录号WOS:000423890700013
来源期刊CHEMOSPHERE
来源机构美国环保署
文献类型期刊论文
条目标识符http://gcip.llas.ac.cn/handle/2XKMVOVA/62566
作者单位1.US EPA, Natl Exposure Res Lab, Athens, GA 30605 USA;
2.US EPA, Natl Exposure Res Lab, Athens, GA 30605 USA;
3.US EPA, ORAU, Natl Exposure Res Lab, Athens, GA 30605 USA
推荐引用方式
GB/T 7714
Tebes-Stevens, Caroline,Patel, Jay M.,Koopmans, Michaela,et al. Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments[J]. 美国环保署,2018,194:94-106.
APA Tebes-Stevens, Caroline.,Patel, Jay M..,Koopmans, Michaela.,Olmstead, John.,Hilal, Said H..,...&Wolfe, Kurt.(2018).Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments.CHEMOSPHERE,194,94-106.
MLA Tebes-Stevens, Caroline,et al."Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments".CHEMOSPHERE 194(2018):94-106.
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