Multi-objective modeling of herbicidal activity from an environmentally friendly perspective

Abstract

Despite the attractiveness in weed management, herbicides can produce several hazardous effects due to their persistence in the environment. It is therefore important to strike a balance between the herbicidal activity and ecotoxicological profile. The aim of the present paper is to perform a multi-objective QSPR modeling of the bioactivity and soil sorption profile of a dataset of triazine derivatives, in order to gain understanding on the structural features favoring both high herbicidal activity and low soil sorption. To this end, the Photosynthetic Electron Transport (PET) inhibitory activity and the logKOC are selected, and a MIA-QSPR model is built for the pI50/log Koc ratio. The obtained model presented satisfactory performance evidenced by the calibration and validation parameters. Structural interpretation of the built model is performed using the recently implemented MIA-Plot tool, providing important guidelines on the structural moieties related with high pI50/logKOC ratio values as a desirable requirement in the development of high activity and eco-friendly triazines.