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  2. Mar 7, 2022

An In Silico Method to Help Identify Lethally Toxic Chemicals

Study in a Sentence: Researchers developed an in silico (computer-based) method to identify which in vitro assays are needed to identify lethally toxic chemicals using chemical structures, providing an alternative approach to animal tests.

Healthy for Humans: Acutely toxic chemicals are chemicals that are lethal at low doses. Tests measuring the LD50, or the dose of chemical required to cause death in half of the test animals, are still used today, although these tests are crude and do not provide any information on the mechanism of toxicity of the chemical.

Redefining Research: There are many potential ways (mechanisms) a chemical could cause lethal toxicity, so it is not feasible to replace the rat LD50 test with a single in vitro test. But it would also be difficult to conduct an in vitro test for every potential toxic mechanism. By combining information about a chemical structure and in vitro test results, it is possible to identify toxic chemicals using a practical number of in vitro assays that can provide information on the chemical’s mechanism(s) of action and potential to cause lethal toxicity.


Edwards SW, Nelms M, Hench VK, Ponder J, Sullivan K. Mapping mechanistic pathways of acute oral systemic toxicity using chemical structure and bioactivity measurements. Frontiers in Toxicology. 2022;4. doi: 10.3389/ftox.2022.824094

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