title: Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review.
abstract: A comprehensive review of quantitative structure-activity relationships (QSAR) allowing the prediction of the fate of organic compounds in the environment from their molecular properties was done. The considered processes were water dissolution, dissociation, volatilization, retention on soils and sediments (mainly adsorption and desorption), degradation (biotic and abiotic), and absorption by plants. A total of 790 equations involving 686 structural molecular descriptors are reported to estimate 90 environmental parameters related to these processes. A significant number of equations was found for dissociation process (pKa), water dissolution or hydrophobic behavior (especially through the KOWparameter), 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 quantum-chemical descriptors, the energy of the highest occupied molecular orbital (EHOMO) and the energy of the lowest unoccupied molecular orbital (ELUMO), 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: INRA-AgroParisTech, UMR 1402 ECOSYS (Ecologie Fonctionnelle et Ecotoxicologie des Agroécosystèmes) , Versailles , France.
authors: Laure
authors: L
authors: Mamy
authors: INRA, UR 0050 LBE (Laboratoire de Biotechnologie de l'Environnement) , Narbonne , France.
authors: Dominique
authors: D
authors: Patureau
authors: INRA-AgroParisTech, UMR 1402 ECOSYS (Ecologie Fonctionnelle et Ecotoxicologie des Aroécosystèmes) , Thiverval-Grignon , France.
authors: Enrique
authors: E
authors: Barriuso
authors: INRA-AgroParisTech, UMR 1402 ECOSYS (Ecologie Fonctionnelle et Ecotoxicologie des Aroécosystèmes) , Thiverval-Grignon , France.
authors: Carole
authors: C
authors: Bedos
authors: Université de Toulouse - INPT, Ecole d'Ingénieurs de Purpan - UPS, IRSAMCLaboratoire de Chimie et Physique Quantiques - CNRS, UMR 5626 , Toulouse , France.
authors: Fabienne
authors: F
authors: Bessac
authors: INRA, UMR 1221 LISAH (Laboratoire d'étude des Interactions Sol - Agrosystème - Hydrosystème) , Montpellier , France.
authors: Xavier
authors: X
authors: Louchart
authors: INRA, UMR 1347 Agroécologie , Dijon , France.
authors: Fabrice
authors: F
authors: Martin-Laurent
authors: IRSTEA, UR MALY , Villeurbanne , France.
authors: Cecile
authors: C
authors: Miege
authors: INRA-AgroParisTech, UMR 1402 ECOSYS (Ecologie Fonctionnelle et Ecotoxicologie des Aroécosystèmes) , Thiverval-Grignon , France.
authors: Pierre
authors: P
authors: Benoit
keywords: QSAR; abiotic degradation; biodegradation; molecular descriptors; physicochemical properties; sorption; volatilization