1. Quantum chemistry in environmental pesticide risk assessment.
- Author
-
Villaverde JJ, López-Goti C, Alcamí M, Lamsabhi AM, Alonso-Prados JL, and Sandín-España P
- Subjects
- Environment, Pesticides chemistry, Chemistry, Pesticides toxicity, Quantum Theory, Risk Assessment methods
- Abstract
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.)
- Published
- 2017
- Full Text
- View/download PDF