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...

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Bibliographic Details
Published in:Pest management science 2017-11, Vol.73 (11), p.2199-2202
Main Authors: Villaverde, Juan J, López‐Goti, Carmen, Alcamí, Manuel, Lamsabhi, Al Mokhtar, Alonso‐Prados, José L, Sandín‐España, Pilar
Format: Article
Language:English
Subjects:
Agricultural products
Agrochemicals
Byproducts
Chemical properties
Chemistry
Ecological risk assessment
Environment
Environment models
environmental
Environmental assessment
Environmental degradation
pesticide
Pesticide toxicity
Pesticides
Pesticides - chemistry
Pesticides - toxicity
Physicochemical properties
QSAR
Quantum chemistry
Quantum Theory
Reaction mechanisms
Risk assessment
Risk Assessment - methods
Toxicity
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Summary: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
ISSN:1526-498X
1526-4998
DOI:10.1002/ps.4641