Toxicity data for the organic ligands was obtained from a recently published database containing comprehensive toxicological information spanning over 113,000 organic molecules, across 1,474 toxicity endpoints. For predicting the potential toxicity of organic linkers, we chose the largest subset of the database, reporting quantitative results on the LD50, when administered to mice through an i.p. route. We recognize that the route of administration and localization is highly correlated to the observed toxicity, and our choice of data was driven by the need to maximize model performance. The chosen subset contained quantitative LD50 values for 35,299 organic compounds represented in the simplified molecular-input line-entry system (SMILES) format. We performed additional steps to clean the data, by removing missing or duplicate entries.