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Int. J. Environ. Res. Public Health 2017, 14(7), 708; doi:10.3390/ijerph14070708

In Silico Prediction for Intestinal Absorption and Brain Penetration of Chemical Pesticides in Humans

1
Institut de Recherche en Santé, Environnement et Travail (IRSET), UMR INSERM U1085, Faculté de Pharmacie, Université de Rennes 1, 2 Avenue du Pr Léon Bernard, 35043 Rennes, France
2
Institut de Génétique et Développement de Rennes, UMR CNRS 6290, Université de Rennes 1, 35043 Rennes, France
3
Pôle Biologie, Centre Hospitalier Universitaire, 2 rue Henri le Guilloux, 35033 Rennes, France
*
Author to whom correspondence should be addressed.
Received: 11 June 2017 / Revised: 24 June 2017 / Accepted: 26 June 2017 / Published: 30 June 2017
(This article belongs to the Section Environmental Health)
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Abstract

Intestinal absorption and brain permeation constitute key parameters of toxicokinetics for pesticides, conditioning their toxicity, including neurotoxicity. However, they remain poorly characterized in humans. The present study was therefore designed to evaluate human intestine and brain permeation for a large set of pesticides (n = 338) belonging to various chemical classes, using an in silico graphical BOILED-Egg/SwissADME online method based on lipophilicity and polarity that was initially developed for drugs. A high percentage of the pesticides (81.4%) was predicted to exhibit high intestinal absorption, with a high accuracy (96%), whereas a lower, but substantial, percentage (38.5%) displayed brain permeation. Among the pesticide classes, organochlorines (n = 30) constitute the class with the lowest percentage of intestine-permeant members (40%), whereas that of the organophosphorus compounds (n = 99) has the lowest percentage of brain-permeant chemicals (9%). The predictions of the permeations for the pesticides were additionally shown to be significantly associated with various molecular descriptors well-known to discriminate between permeant and non-permeant drugs. Overall, our in silico data suggest that human exposure to pesticides through the oral way is likely to result in an intake of these dietary contaminants for most of them and brain permeation for some of them, thus supporting the idea that they have toxic effects on human health, including neurotoxic effects. View Full-Text
Keywords: pesticides; toxicokinetics; intestinal absorption; brain permeation; toxicity; in silico method; prediction pesticides; toxicokinetics; intestinal absorption; brain permeation; toxicity; in silico method; prediction
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Chedik, L.; Mias-Lucquin, D.; Bruyere, A.; Fardel, O. In Silico Prediction for Intestinal Absorption and Brain Penetration of Chemical Pesticides in Humans. Int. J. Environ. Res. Public Health 2017, 14, 708.

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