Quantum chemistry in environmental pesticide risk assessment

The scientific community and regulatory bodies worldwide, currently promote the development of non-experimental tests that produce reliable data for pesticide risk assessment. The use of standard quantum chemistry methods could allow the development of tools to perform a first screening of compounds to be considered for the experimental studies, improving the risk assessment. This fact results in a better distribution of resources and in better planning, allowing a more exhaustive study of the pesticides and their metabolic products. The current paper explores the potential of quantum chemistry in modelling toxicity and environmental behaviour of pesticides and their by-products by using electronic descriptors obtained computationally. Quantum chemistry has potential to estimate the physico-chemical properties of pesticides, including certain chemical reaction mechanisms and their degradation pathways, allowing modelling of the environmental behaviour of both pesticides and their by-products. In this sense, theoretical methods can contribute to performing a more focused risk assessment of pesticides used in the market, and may lead to higher quality and safer agricultural products. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry

Bibliographic Details

Main Authors:	Villaverde, J. J., López Goti, Carmen, Alcamí, M., Lamsabhi, A. M., Alonso Prados, José Luis, Sandín España, Pilar
Format:	artículo biblioteca
Language:	English
Published:	Wiley 2017
Subjects:	Pesticide, Risk assessment, Environmental, Quantum chemistry, QSAR,
Online Access:	http://hdl.handle.net/20.500.12792/4730 http://hdl.handle.net/10261/291777
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