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发表时间：2022-10-09

发表刊物：中国科学 化学

卷号：46

期号：2

页面范围：222-240

ISSN号：1674-7224

摘要：Since the advent of the 21st century,toxicity testing is experiencing a
   revolution, towards a much more efficient assessment of chemicals risk
   on ecosystem health. In the frontiers of this paradigm shift resides
   computational toxicology, which combines toxicology, computational
   chemistry, chemo/bioinformatics,systems biology, etc., builds
   mathematical or computational models to predict and assess the exposure,
   hazard and risk of chemicals,and improves the understanding of toxicity
   mechanisms as well. The implementation of computational toxicology
   significantly reduces animals,expense and time consumed by toxicity
   testing, thus efficaciously supports the precautionary policy of
   chemicals. This review outlines common ideas, models and strategies
   adopted in computational toxicology-aided risk assessment of chemicals
   and toxicity mechanism profiling, and furthermore discusses the
   application of computational toxicology in chemicals regulation.

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