We employed two different datasets for our model development and the model application. Our modeling dataset consisted of experimental acute fish toxicity values for 907 chemicals retrieved from three databases, namely OASIS, ECOTOX and EAT5 and provided by Cassotti et al. The data consisted of the concentrations causing death in 50% of test fathead minnows (Pimephales promelas) over a test duration of 96 hours (LC50 96 hours). More details regarding the data curation is provided elsewhere. We will refer to this dataset as "acute fish toxicity dataset" here after. The chemicals in this dataset covered different chemical families, including pharmaceuticals, pesticides, conventional persistent organic pollutants (POPs), and industrial chemicals. Throughout this article we refer to the 907 chemicals with measured toxicity and curated descriptors as full "acute fish toxicity dataset", the portion used for the model development/validation as training set, and the portion of the data used for additional model testing of the final model as test set.