Revealing chemophoric sites in organophosphorus insecticides through the MIA-QSPR modeling of soil sorption data

Revealing chemophoric sites in organophosphorus insecticides through the MIA-QSPR modeling of... Soil sorption of insecticides employed in agriculture is an important parameter to probe the environmental fate of organic chemicals. Therefore, methods for the prediction of soil sorption of new agrochemical candidates, as well as for the rationalization of the molecular characteristics responsible for a given sorption profile, are extremely beneficial for the environment. A quantitative structure-property relationship method based on chemical structure images as molecular descriptors provided a reliable model for the soil sorption prediction of 24 widely used organophosphorus insecticides. By means of contour maps obtained from the partial least squares regression coefficients and the variable importance in projection scores, key molecular moieties were targeted for possible structural modification, in order to obtain novel and more environmentally friendly insecticide candidates. The image-based descriptors applied encode molecular arrangement, atoms connectivity, groups size, and polarity; consequently, the findings in this work cannot be achieved by a simple relationship with hydrophobicity, usually described by the octanol-water partition coefficient. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Ecotoxicology and Environmental Safety Elsevier

Revealing chemophoric sites in organophosphorus insecticides through the MIA-QSPR modeling of soil sorption data

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Publisher
Elsevier
Copyright
Copyright © 2017 Elsevier Inc.
ISSN
0147-6513
eISSN
1090-2414
D.O.I.
10.1016/j.ecoenv.2017.06.072
Publisher site
See Article on Publisher Site

Abstract

Soil sorption of insecticides employed in agriculture is an important parameter to probe the environmental fate of organic chemicals. Therefore, methods for the prediction of soil sorption of new agrochemical candidates, as well as for the rationalization of the molecular characteristics responsible for a given sorption profile, are extremely beneficial for the environment. A quantitative structure-property relationship method based on chemical structure images as molecular descriptors provided a reliable model for the soil sorption prediction of 24 widely used organophosphorus insecticides. By means of contour maps obtained from the partial least squares regression coefficients and the variable importance in projection scores, key molecular moieties were targeted for possible structural modification, in order to obtain novel and more environmentally friendly insecticide candidates. The image-based descriptors applied encode molecular arrangement, atoms connectivity, groups size, and polarity; consequently, the findings in this work cannot be achieved by a simple relationship with hydrophobicity, usually described by the octanol-water partition coefficient.

Journal

Ecotoxicology and Environmental SafetyElsevier

Published: Oct 1, 2017

References

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