SAR for gastro-intestinal absorption and blood-brain barrier permeation of pesticides

Chemico-biological Interactions
A A ToropovJean Lou Dorne

Abstract

The CORAL software has been applied to the development of classification models for pesticides relative to two pharmacokinetic properties in humans: (i) gastro-intestinal absorption; and (ii) blood-brain barrier permeation. These models were built up using categorical data on pesticide absorption and brain permeation split into training, invisible training, calibration and external validation sets using Monte Carlo simulations. The models were assessed using several random splits into the training and validation sets. Optimal SMILES-based descriptors sensitive to the presence of different chemical elements and types of covalent bonds have been used to build up models. The range of Matthews correlation coefficient for suggested models is 0.64-0.75. The perspectives of studied approach as a tool to build up models for pharmacokinetic properties of chemicals is discussed. The models are built up according to OECD principles.

References

Nov 26, 2009·Toxicology·J L C M Dorne
Jun 10, 2011·International Journal of Environmental Research and Public Health·Christos A Damalas, Ilias G Eleftherohorinos
Jul 10, 2012·Toxicology in Vitro : an International Journal Published in Association with BIBRA·Sandra CoeckeJosé-Manuel Zaldívar
Oct 16, 2012·Current Drug Safety·Andrey A ToropovJerzy Leszczynski
Jan 24, 2017·Toxicology Letters·Alla P Toropova, Andrey A Toropov
Jun 10, 2017·Environmental Toxicology and Pharmacology·Andrey A ToropovEmilio Benfenati
Jul 1, 2017·International Journal of Environmental Research and Public Health·Lisa ChedikOlivier Fardel

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Citations

Nov 9, 2019·Current Topics in Medicinal Chemistry·Alla P Toropova, Andrey A Toropov
Mar 29, 2019·Current Computer-aided Drug Design·Andrey A Toropov, Alla P Toropova
May 23, 2020·International Journal of Molecular Sciences·Ming-Han LeeMax K Leong

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