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. Author manuscript; available in PMC: 2021 Feb 28.
Published in final edited form as: J Chem Inf Model. 2018 Jun 13;58(6):1214–1223. doi: 10.1021/acs.jcim.8b00124

Table 1.

Summary of datasets employed in this study.

Endpoint Modeling set External set Reference
Ames mutagenicity 4,361 2,181 34
Aquatic toxicity 644 339 13
Hepatotoxicity 102 25 35
hERG 4,787 1,197 36
Skin sensitization 294 221 37
Endocrine disruptors Not applicable. 6,319, 6,539, and 7,283 23