Quantitative Structure - Activity Relationship as a Strategic Tool for Aquatic Toxicity Assessment

The vast diversity of commercially available chemicals, including agrochemicals, cosmetics, pharmaceutical products, and petroleum derivatives from industrial residues, has been strongly linked to negative effects on human health and other non-target organisms. However, traditional strategies for managing, evaluating, and controlling chemical exposures have not yet provided sufficient information about their synergistic or antagonistic effects in either the short or long term. Given this, a plausible alternative for estimating different chemical responses of a substance is computer-assisted methods, also known as in silico studies, which utilize efficient computational approaches to collect data, simulate complex processes, and systematically evaluate models. In this context, Quantitative Structure-Activity Relationships (QSAR) modelling has been widely employed to infer information about biological or toxicological effects of chemicals on different organisms or ecosystems from knowledge of their molecular structure features and known physicochemical properties. This book provides a brief overview of the QSAR approach and its methodology, as well as the principal steps for its validation and interpretation, in accordance with the OECD principles for acceptance. Furthermore, QSAR models can provide a variety of acute aquatic toxicity predictions to assist the development and enhancement of toxicity monitoring strategies.