Figures S1–S8. Common substructures identified in by the JKlustor 5.9.0 utility from ChemAxon for QSAR models ‘Hepatotoxicity’, ‘Liver Weight Gain’, ‘Liver Necrosis’, ‘Liver Lipid Accumulation’, ‘Nephrotoxicity’, ‘Nephron Injury’, ‘Kidney Weight Gain’, and ‘Kidney Necrosis’ respectively.

Table S1. Example of all descriptors for acetamoniphen.

Table S2. The lowest and the highest number of leaves among 50 decision trees in each model.

Table S3. Effect of different ChemTree parameters on QSAR predictions using Liver relative weight gain model as an example.

Table S4. Cross-validation error of correctly predicted toxicants averaged over 10 random subsamples of training and test sets ± standard deviation.

Table S5. Number of times each descriptor is used in 50 trees for each toxicity model.

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