STopTox: computational tool to predict acute toxicity
The “six-pack” battery of tests uses animals for acute toxicity assessment of chemicals used as pesticides, pharmaceuticals, or in cosmetic products. Endpoints include skin sensitization, skin irritation and corrosion, eye irritation and corrosion, and acute oral toxicity, acute inhalation toxicity, and acute dermal toxicity. To provide an option for replacing or reducing animal use for these endpoints, NICEATM scientists and collaborators created a publicly accessible Systemic and Topical chemical Toxicity (STopTox) web portal, a comprehensive collection of computational models that can predict the toxicity hazard of small organic molecules (Borba et al. 2022). Publicly available data were compiled, curated, and integrated, then used to develop an ensemble of QSAR models for all six endpoints. In addition to high internal accuracy assessed by cross-validation, all models demonstrated an external correct classification rate ranging from 70% to 77%. Scientists and regulators can use the STopTox portal to identify putative toxicants or nontoxicants in chemical libraries of interest.