Applicability of CoMFA in ecotoxicology: a critical study on chlorophenols

Ecotoxicology and Environmental Safety
F BriensM Robba

Abstract

Comparative molecular field analysis (CoMFA) is used to relate ecotoxicological data with steric and electrostatic fields of chemicals forming an intentionally selected homogeneous set, the chlorophenols, for which reliable data are abundant in literature. Among these data, those concerning 16 different biological systems were selected, leading to predictive CoMFA QSAR in 14 of the cases. This is attested by cross-validation and bootstrapping, which also authorize the prediction of the chlorophenols toxicity values, when they are missing. The quality of obtained CoMFA models and the applicability of the method are discussed. The results are very promising, and they encourage further investigation into CoMFA in ecotoxicology.

Citations

Sep 21, 2016·Tumour Biology : the Journal of the International Society for Oncodevelopmental Biology and Medicine·Jun-Yu KeJian-Wei Jiang
Jul 12, 2003·SAR and QSAR in Environmental Research·X LiuL Wang
Jun 25, 1999·Ecotoxicology and Environmental Safety·F BriensS Rault
Aug 23, 2008·Journal of Chemical Information and Modeling·Mohamed Diwan M AbdulHameedChang-Guo Zhan

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