Computational toxicology and the regulatory environment – past, present, and future

抄録

Computational or in silico toxicology is a broad and emerging field of toxicology. Quantitative Structural Activity Relationship ((Q)SAR) models are increasingly being used to identify hazards, assist in risk assessment, occupational banding assignments, early drug development and, ultimately, as a new test system for de novo evaluation of substances of interest. Acceptance of in silico is evident in the ICH M7 guidance on the assessment and control of DNA reactive (mutagenic) impurities in pharmaceuticals and, coupled with judicious use of read across and expert assessment these methods are increasingly used to supplement predictions from in vitro and in vivo test systems. This talk will aim to explore the basic background and history of computational toxicology, the advantages, and limitations of such tools, the current regulatory environment and acceptance of QSARs and potential future uses and applications.