Computational toxicology is a non-test method, that is, when obtaining data on physical and chemical, health toxicology, ecotoxicology and environmental behavior of substances or products, it is different from the data acquisition method of laboratory testing methods.

Calculation by integrating toxicology, computational chemistry, chemistry/bioinformatics and other disciplines to build mathematical or in silico models to achieve efficient prediction and evaluation of the hazards and risks of chemicals, and to enhance the understanding of toxicity mechanisms. It has the advantages of low cost, short time consumption, and high-throughput analysis. It has been widely used in chemicals, pesticides, medicine, food and environmental regulations, scientific research, product research and development and other fields.At present, commonly used computational toxicological methods include QSAR,read-across,TTC, molecular simulation, quantum chemical calculation, harmful outcome path (AOP), etc..