Computational Prediction of Environmental and Health Impacts by Persistent Organic Pollutants

Objective: The present work aimed to evaluate, using computational tools, PBT (persistent, bioaccumulative, and toxic character) and CMR (carcinogenic, mutagenic, and reprotoxic character) parameters of some persistent organic pollutants (POPs) in use (or used) as pesticides. Theoretical Framework: In this topic, the main concepts and theories that underpin the research are presented. Conceptual and theoretical aspects of Computational Toxicology (or in silico Toxicology) are highlighted, providing a solid basis for understanding the context of the investigation. Method: 20 POPs were selected and submitted to two online and freely accessible computational tools, OSIRIS Property Explorer and admetSAR. Results and Discussion: It was possible to observe that most of the selected POPs present the four toxic effects evaluated (tumorigenicity, carcinogenicity, irritant, and on human reproduction), in addition to presenting high values of octanol-water partition coefficient, which directly impacts the bioaccumulation and toxicity of these substances. It was possible to observe that the selected POPs present high (categories I and II) or moderate (category III) Acute Oral Toxicity, are not readily biodegradable and present aquatic toxicity to crustaceans, fish, and Tetrahymena pyriformis, in addition to toxicity to honeybee. Research Implications: This study presents two computational tools commonly used in the field of Medicinal Chemistry, which can be applied to Environmental Toxicology research. Originality/Value: This study contributes to the literature by identifying potential approaches for the computational prediction of PBT and CMR parameters of persistent organic pollutants.