Clustering pesticides according to their molecular properties, fate, and effects by considering additional ecotoxicological parameters in the TyPol method
2018
Traoré, Harouna | Crouzet, Olivier | Mamy, Laure | Sireyjol, Christine | Rossard, Virginie | Servien, Rémi | Latrille, Eric | Martin-Laurent, Fabrice | Patureau, Dominique | Benoit, Pierre | Ecologie fonctionnelle et écotoxicologie des agroécosystèmes (ECOSYS) ; Institut National de la Recherche Agronomique (INRA)-AgroParisTech | Université Paris-Saclay | Laboratoire de Biotechnologie de l'Environnement [Narbonne] (LBE) ; Institut National de la Recherche Agronomique (INRA)-Institut national d’études supérieures agronomiques de Montpellier (Montpellier SupAgro) | ToxAlim (ToxAlim) ; Institut National de la Recherche Agronomique (INRA)-Université Toulouse III - Paul Sabatier (UT3) ; Université de Toulouse (UT)-Université de Toulouse (UT)-Ecole Nationale Vétérinaire de Toulouse (ENVT) ; Institut National Polytechnique (Toulouse) (Toulouse INP) ; Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National Polytechnique (Toulouse) (Toulouse INP) ; Université de Toulouse (UT)-Ecole d'Ingénieurs de Purpan (INP - PURPAN) ; Institut National Polytechnique (Toulouse) (Toulouse INP) ; Université de Toulouse (UT)-Université de Toulouse (UT) | Agroécologie [Dijon] ; Institut National de la Recherche Agronomique (INRA)-Université de Bourgogne (UB)-AgroSup Dijon - Institut National Supérieur des Sciences Agronomiques, de l'Alimentation et de l'Environnement-Université Bourgogne Franche-Comté [COMUE] (UBFC) | This project was supported by the research program "Assessing and reducing environmental risks from plant protection products" funded by the French Ministries in charge of Ecology and Agriculture (IMPEC project) | ANR-11-LABX-0034,BASC,Biodiversité, Agroécosystèmes, Société, Climat(2011)
International Symposium on Effect-Related Evaluation of Anthropogenic Trace Substances - Concepts for Genotoxicity Neurotoxicity and Endocrine Effects, Aachen, october 2015
Show more [+] Less [-]English. Understanding the fate and ecotoxicological effects of pesticides largely depends on their molecular properties. We recently developed TyPol (Typology of Pollutants), a classification method of organic compounds based on statistical analyses. It combines several environmental (sorption coefficient, degradation half-life) and one ecotoxicological (bioconcentration factor) parameters, to structural molecular descriptors (number of atoms in the molecule, molecular surface, dipole moment, energy of orbitals, etc.). The present study attempts to extend TyPol to the ecotoxicological effects of pesticides on non-target organisms, based on data analysis from available literature and databases. It revealed that relevant ecotoxicological endpoints for terrestrial organisms (e.g., soil microorganisms, invertebrates) that support a range of ecosystemic services are lacking as compared to aquatic organisms. The availability of ecotoxicological parameters was also lower for chronic than for acute ecotoxicity endpoints. Consequently, seven parameters were included for acute (EC50, LC50) and chronic (NOEC) ecotoxicological effects for one terrestrial (Eisenia sp.) and three aquatic (Daphnia sp., algae, Lemna sp.) organisms. In this new configuration, we used TyPol to classify 50 pesticides into different clusters that gather molecules with similar environmental behaviors and ecotoxicological effects. The classification results evidenced relationships between molecular descriptors, environmental parameters, and the added ecotoxicological endpoints. This proof-of concept study also showed that TyPol in silico classification can successfully address new scientific questions and be expanded with other parameters of interest.
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