Computational toxicology is an applied science that combines the use of the
most recent developments in biology, chemistry, computer technology, and
mathematics. Integrating all of these fields into a biologically based computer model to
better understand and anticipate the negative health impacts of substances like
environmental contaminants and medications. As public demand rises to eliminate
animal testing while maintaining public safety from chemical exposure, computational
approaches have the potential of being both rapid and inexpensive to operate, with the
ability to process thousands of chemical structures in a short amount of time. The
agency's computational toxicology lab is always working on new models for decisionsupport tools such as physiologically based pharmacokinetic (PBPK) models,
benchmark dose (BMD) models, computational fluid dynamics (CFD) models, and
quantitative structure-activity relationship (QSAR) models. The models are being used
to analyze the toxicological effects of chemicals on mammals and the environment in a
variety of industries, including cosmetics, foods, industrial chemicals, and medicines.
Additionally, the toolbox’s understanding of toxicity pathways will be immediately
applicable to the study of biological responses at a variety of dosage levels, including
those more likely to be typical of human exposures. The uses of computational
toxicology in environmental, pharmacological, and industrial processes are covered in
this study.
Keywords: Computational toxicology, Environment, Human, In silico models.
