To derive the best predictive models, we first computed all molecular descriptors. For CAS fingerprint and Fragment-functional analysis we employed our own proprietary software. For Fragment-functional analysis 92 over 66,000 single fragments were generated after splitting the chemical structures of the training set into sub-fragments. The RdKit 93 molecular descriptors were computed utilizing the python implementation of RdKit and the SMILES 103 strings of the chemicals in the training set. As scientists and regulatory agencies around the world may have diverse needs for how the predictions are presented as well as the particulars of the input data (as explained in section "Data distribution" above) we probed 3 distinct types of predictive models: Regression, Binary, and 3-Category models.