Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review
Year: 2014
Type: article
Abstract: hydrophobic behavior (especially through the K OW parameter), adsorption to soils and biodegradation.A lack of QSAR was observed to estimate desorption or potential of transfer to water.Among the 686 molecular descriptors, five were found to be dominant in the 790 collected equations and the most generic ones: four quantumchemical descriptors, the energy of the highest occupied molecular orbital (E HOMO ) and the energy of the lowest unoccupied molecular orbital (E LUMO ), polarizability (α) and dipole moment (μ), and one constitutional descriptor, the molecular weight.Keeping in mind that the combination of descriptors belonging to different categories (constitutional, topological, quantum-chemical) led to improve QSAR performances, these descriptors should be considered for the development of new QSAR, for further predictions of environmental parameters.This review also allows finding of the relevant QSAR equations to predict the fate of a wide diversity of compounds in the environment.
Authors: Laure Mamy, Dominique Patureau, Enrique Barriuso, Carole Bedos, Fabienne Bessac, Xavier Louchart, Fabrice Martin-laurent, Cecile Miege, Pierre Benoit
Institutions: AgroParisTech, Écologie Fonctionnelle et Écotoxicologie des Agroécosystèmes, Institut National de Recherche pour l'Agriculture, l'Alimentation et l'Environnement, Laboratoire de Biotechnologie de l'Environnement, Institut National de la Recherche Agronomique, Centre National de la Recherche Scientifique, Université Toulouse III - Paul Sabatier, Institut National Polytechnique de Toulouse, Ecole d'Ingénieurs de PURPAN, Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, Laboratoire d'étude des Interactions Sol - Agrosystème - Hydrosystème, Université de Bourgogne, Agroécologie, Institut National de Recherche en Sciences et Technologies pour l'Environnement et l'Agriculture
Language: English
Subfield: Environmental Chemistry
Field: Environmental Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2117380901