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Quantum chemistry in environmental pesticide risk assessment
Author(s) -
Villaverde Juan J,
LópezGoti Carmen,
Alcamí Manuel,
Lamsabhi Al Mokhtar,
AlonsoPrados José L,
SandínEspaña Pilar
Publication year - 2017
Publication title -
pest management science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.296
H-Index - 125
eISSN - 1526-4998
pISSN - 1526-498X
DOI - 10.1002/ps.4641
Subject(s) - pesticide , risk assessment , biochemical engineering , risk analysis (engineering) , environmental toxicology , safer , quantum chemical , chemical industry , computer science , agriculture , chemistry , quality (philosophy) , environmental chemistry , environmental science , business , toxicity , ecology , engineering , biology , organic chemistry , molecule , philosophy , epistemology , computer security
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