Expanding Rational Molecular Design beyond Pharma: Metrics to Guide Safer Chemical Design

Abstract

Abstract The demand for safer, healthier, and sustainable products, materials, and processes has been increasing over the past several years. Differentiating which chemicals are relatively less hazardous than others, often referred to as “greener” or “sustainable,” demands a comprehensive, holistic approach employing the highest level of life cycle thinking available. A well‐designed framework provides a clear process for identifying those structural features of a molecule that have the potential to initiate mechanisms that lead to demonstrated toxicity, and linking those features with a putative or known adverse outcome. These newly identified features will provide guidance to suggest molecular structures and transformation pathways that reduce or eliminate toxicity. This approach also includes hazard reduction tactics for the synthetic methodologies to produce greener, and more sustainable materials and products.This chapter draws from principles of toxicology and chemistry as a means for effectively and efficiently designing molecules that are more likely to be safer for humans and the environment than are many chemicals currently in commerce. Integrating modern toxicology into the art and science of molecular design is the ultimate goal and the ultimate challenge to designing safer, sustainable products and processes.