Comparison of global and mode of action-based models for aquatic toxicity

SAR and QSAR in Environmental Research
Todd M MartinMace G Barron

Abstract

The ability to estimate aquatic toxicity is a critical need for ecological risk assessment and chemical regulation. The consensus in the literature is that mode of action (MOA) based toxicity models yield the most toxicologically meaningful and, theoretically, the most accurate results. In this study, a two-step prediction methodology was developed to estimate acute aquatic toxicity from molecular structure. In the first step, one-against-the-rest linear discriminant analysis (LDA) models were used to predict the MOA. The LDA models were able to predict the MOA with 85.8-88.8% accuracy for broad and specific MOAs, respectively. In the second step, a multiple linear regression (MLR) model corresponding to the predicted MOA was used to predict the acute aquatic toxicity value. The MOA-based approach was found to yield similar external prediction accuracy (r(2) = 0.529-0.632) to a single global MLR model (r(2) = 0.551-0.562) fit to the entire training set. Overall, the global hierarchical clustering approach yielded a higher combination of accuracy and prediction coverage (r(2) = 0.572, coverage = 99.3%) than the other approaches. Utilizing multiple two-dimensional chemical descriptors in MLR models yielded comparable results to u...Continue Reading

References

Apr 1, 1996·Chemosphere·M T Cronin, T W Schultz
Jan 1, 1993·SAR and QSAR in Environmental Research·O G Mekenyan, G D Veith
Jul 20, 1999·Chemical Research in Toxicology·D V EldredK L Kaiser
Feb 8, 2000·Journal of Chemical Information and Computer Sciences·W Zheng, A Tropsha
Jul 18, 2002·Toxicology Letters·Shijin Ren
Aug 20, 2003·Chemical Research in Toxicology·Gerrit SchüürmannRalf-Uwe Ebert
Nov 19, 2003·Regulatory Toxicology and Pharmacology : RTP·Joseph F ContreraR Daniel Benz
Mar 23, 2004·Journal of Chemical Information and Computer Sciences·C X XueB T Fan
Dec 21, 2004·Chemical Research in Toxicology·Tomas Oberg
Jan 26, 2005·Journal of Chemical Information and Modeling·Simon SpycherJohann Gasteiger
May 18, 2005·Journal of Molecular Graphics & Modelling·Linnan He, Peter C Jurs
May 25, 2006·Molecular Diversity·Ulf NorinderHenrik Boström
Jan 17, 2007·Journal of Molecular Graphics & Modelling·Hua YuanYi-Yu Cheng
Mar 17, 2007·SAR and QSAR in Environmental Research·M Nendza, M Müller
Jul 4, 2008·Chemosphere·Juan A Castillo-GaritRichard Rotondo
Oct 23, 2009·Chemical Research in Toxicology·Hao ZhuAlexander Tropsha
Jan 1, 2008·Toxicology Mechanisms and Methods·Todd M MartinDouglas M Young
Jun 19, 2013·Environmental Toxicology and Chemistry·Lieve ClaeysFrederik Verdonck
Aug 22, 2013·Journal of Chemical Information and Modeling·Todd M MartinMace G Barron
Apr 30, 2014·Alternatives to Laboratory Animals : ATLA·Matteo CassottiRoberto Todeschini

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Citations

Feb 26, 2016·SAR and QSAR in Environmental Research·X WuJ Hu
Jul 18, 2015·Journal of Chemical Information and Modeling·Fabian P SteinmetzMark T D Cronin
Jun 25, 2019·Bioinformatics·Angela SerraDario Greco
Aug 23, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Cristina ChircovȘtefan Claudiu Turculeƫ
Jul 4, 2019·Environmental Toxicology and Chemistry·Aude KienzlerMichelle R Embry
Aug 2, 2017·Environmental Science & Technology·A KienzlerM R Embry

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Software Mentioned

ELOGP
ASTER ( ASessment Tools for the Evaluation of Risk )
EPISUITE
ASTER
Ecological Structure Activity Relationships ( ECOSAR )
MOA1
Estimation Program Interface ( EPI ) Suite

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