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
| Main Authors: | , , , , , |
|---|---|
| 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 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|