What is Computational Toxicology?

Abstract

Computational toxicology is a vibrant and rapidly developing discipline that integrates information and data from a variety of sources to develop mathematical and computer-based models to better understand and predict adverse health effects caused by chemicals, such as environmental pollutants and pharmaceuticals. Encompassing medicine, biology, biochemistry, chemistry, mathematics, computer science, engineering, and other fields, computational toxicology investigates the interactions of chemical agents and biological organisms across many scales (e.g., population, individual, cellular, and molecular). This multidisciplinary field has applications ranging from hazard and risk prioritization of chemicals to safety screening of drug metabolites, and has active participation and growth from many organizations, including government agencies, not-for-profit organizations, private industry, and universities.