Background, Tasks, Modeling Methods, and Challenges for Computational Toxicology

Abstract

Sound chemicals management requires scientific risk assessment schemes capable of predicting physical–chemical properties, environmental behavior, and toxicological effects of vast number of chemicals. However, the current experimental system cannot meet the need for risk assessment of the large and ever-increasing number of chemicals. Meanwhile, current experimental approaches are not sufficient for toxicology to thrive in the era of information. Thus, an auxiliary yet critical field for complementing the experimental sector of chemicals risk assessment has emerged: computational toxicology. Computational toxicology is an interdisciplinary field based especially on environmental chemistry, computational chemistry, chemo-bioinformatics, and systems biology, etc., and it aims at facilitating efficient simulation and prediction of environmental exposure, hazard, and risk of chemicals through various in silico models. Computational toxicology has profoundly changed the way people view and interpret basic concepts of toxicology. Meanwhile, this field is continuously borrowing ideas from exterior fields, which greatly promotes innovative development of toxicology. In this chapter, backgrounds and tasks of computational toxicology are firstly introduced. Then, a variety of in silico models linking key information of chemicals involved in the continuum of source to adverse outcome, such as source emission, concentrations in environmental compartments, exposure concentrations at biological target sites, and adverse efficacy or thresholds are described and discussed. Finally, challenges in computational toxicology such as parameterization for the proposed models, representation of complexity of living systems, and modeling of interlinked chemicals as mixtures are also discussed.