New chemicals are registered as pesticides every year. Before these products are commercially available, regulatory agencies must assess their safety and quality. The main regulatory requirements include in vivo experiments for toxicity evaluation through different endpoints (acute toxicity, mutagenicity, developmental toxicity, skin irritation, etc). The Organisation for Economic Co-operation and Development (OECD) guidelines for the testing of chemicals are internationally accepted as standard methods for safety testing and assessment of pesticides, personal care products, industrial chemicals, and even to aid on decision making in emergency responses. The evolution of Quantitative Structure-Activity Relationship (QSAR) methodologies led to its acceptance of validated models in the prediction of toxicity endpoints for regulatory purposes, since QSAR models offer a fast, environmental-friendly, low-cost, and reliable alternative to animal experimentation. In agrochemicals, the main use of QSAR methodologies is for prediction of toxicity values of impurities in pesticides. In Mexico the COFEPRIS, the main national regulatory agency, follows the OECD principles for pesticides regulation, including the validation of QSAR models. The Computational and Chemical Biology Group (QUIBIC) at the Institute of Chemistry, UNAM offers, through the QSAR-Services Division, consulting and QSAR services to the agrochemical industry. We have focused on the prediction of toxicologically relevant endpoints, for regulatory purposes. In this work, we provide an overview of the main in silico methodologies, potential improvements, as well as future directions of predictive models for agrochemical regulatory purposes.<br/><br/>

(Q)SAR, agrochemicals & regulation: The role of the computational and chemical biology group at Unam, Mexico

2019 Spring National Meeting

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