Contribution of computational chemistry to the risk assessment of pesticides under Regulation (CE) No. 1107/2009: Aloxidim as a case study

Abstract

The computational modelling of physical-chemical properties, (eco)toxicity and environmental behaviour of pesticides and their transformation products, is on the verge of becoming a key tool to help in the pesticide risk assessment within the European legislative framework regarding these compounds. In this sense, this work aims to provide an overview of why there is interest in these tools with great potential for prediction by risk assessment agencies for the use of pesticides. Moreover, a practical example of its possible contribution to the risk assessment of these compounds is shown.