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There are training sets available for three different complex toxicological endpoints:
This dataset contain 8,807 chemically-diverse compounds with LD50 values from the rat acute oral toxicity test. The values span a wide range from 0.012 mg/kg to 64,500 mg/kg. They have been curated and stem from a variety of reliable sources including the National Toxicology Program's Interagency Center for the Evaluation of Alternative Toxicological Methods (NICEATM), ChemIDplus, the Hazardous Substances Data Bank, European Chemical Agency and the U.S. Environmental Protection Agency (EPA). Compounds with an LD50 values less than 1,000 mg/kg are considered toxic in this dataset.
Training dataset overview.
This dataset consists of 109 compounds tested for ocular toxicity in tests like the
rabbite Draize eye test and obtained from the Interagency Coordinating Committee on the Validation
of Alternative Methods (ICCVAM). The The full details of this dataset can be found in the follwing
reference:
Predicting Chemical Ocular Toxicity Using a Combinatorial QSAR Approach Renee Solimeo, Jun Zhang, Marlene Kim,
Alexander Sedykh, and Hao Zhu. Chemical Research in Toxicology, 2012: 25 (12), 2763-2769.