QSAR/QSPR models based on quantum chemistry for risk assessment of pesticides according to current European legislation

ABSTRACT

In Europe, agencies and official organizations involved in the pesticide control such as the EFSA, ECHA, JRC and ECETOC or even the OECD are pointing out that the software tools based on quantitative structure relationship models, i.e. QSAR and QSPR, have a huge potential to improve the pesticide risk assessment process. In this sense, these non-animal test methods can promote the competitiveness of agriculture in this region: the consumer safety is increased with them due to the possibility of perform an overall better risk assessment of the degradation products and metabolites from pesticides. However, the use of theses computational-based (in silico) tools must be much more systematised and harmonised, improving their validation and including case studies to test them. To open databases, incorporating critical data in an orderly manner for building the models, becomes also necessary. Moreover, quantum chemistry through the Density Functional Theory should be promoted as tool for calculation of quantum descriptors, especially for the study of similar compounds with the same carbon skeleton but differing substitution patterns, e.g. isomers.

KEYWORDS:

• Pesticide
• quantitative structure-activity relationship
• quantitative structure-property relationship
• quantum chemistry
• density functional theory

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Funding for this research was provided by the project RTA2017-00043-00-00.