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Chem Biol Interact. 2018 Jun 25;290:1-5. doi: 10.1016/j.cbi.2018.04.030. Epub 2018 May 16.

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

Author information

1
Laboratory of Environmental Chemistry and Toxicology, IRCCS - Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milano, Italy.
2
Laboratory of Environmental Chemistry and Toxicology, IRCCS - Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milano, Italy. Electronic address: alla.toropova@marionegri.it.
3
Scientific Committee and Emerging Risks Unit, European Food Safety Authority, Via Carlo Magno 1A, 43126 Parma, Italy.

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.

KEYWORDS:

Binary classification; CORAL software; Monte Carlo method; OECD principle; Pesticide; SAR

PMID:
29753609
DOI:
10.1016/j.cbi.2018.04.030
[Indexed for MEDLINE]

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