Ecology-by-design: process-level toxicity assessment as the compass for a tox-minimized chemical industry

Abstract

Green chemistry has transformed chemical innovation by introducing quantitative metrics. However, favorable values for these metrics do not automatically translate into ecological sustainability. A chemical process comprises a dynamic mixture of reagents, catalysts, solvents, intermediates, byproducts, residual feedstocks, and waste streams, each contributing to its overall toxicological footprint. This review argues that toxicity assessment should shift from a compound-centered perspective to a process-level evaluation that considers how toxicological burden is created, transformed, displaced, concentrated, diluted, or released throughout a process life cycle. We propose an ecology-by-design framework that integrates reaction inventories, toxicological endpoints, new approach methodologies, Life Cycle Assessment, USEtox characterization, safe-and-sustainable-by-design principles, and machine-learning-enabled data infrastructures. The ultimate objective is a chemical industry in which ecological performance is optimized alongside yield, selectivity, productivity, energy use, carbon footprint, and cost.