2.8. Toxicity Models

2.8. Toxicity Models

ADMET Predictor's Toxicity Module includes models for predicting acute toxicity (Rat_Acute, Rat_Pulmonary, Mouse_Acute, Guinea_Pig_Acute, Rabbit_Acute, Rabbit_Dermal), skin and respiratory sensitization (Sens_Skin and Sens_Resp), and chronic toxicity (carcinogenicity) in rodents (Rat_TD50 and Mouse_TD50).

Genotoxicity models cover general reproductive toxicity (Repro_Tox) and chromosomal aberration assessment ([Chrom_Aberr]) as well as in silico Ames testing for bacterial mutagenicity (MUT_Risk and MUT_Code).

Models for more specifically human toxicity endpoints are represented by models for cardiotoxicity (hERG_Filter and hERG_pIC50), hepatotoxicity (Ser_AlkPhos, Ser_LDH, Ser_GGT, Ser_AST and Ser_ALT), maximum recommended therapeutic dose (MaxRTD) and the potential for causing phospholipidosis (PLipidosis).

Most models were developed in log space and in molar units (e.g., mmol/kg/day for chronic exposure), so the antilog of the model output is multiplied by molecular weight to give mass units (e.g., mg/kg/day) that are more appropriate for most regulatory applications. If you want to see the results on a molar basis, you can manually create a linear model (PLS file) for doing the conversion. A similar approach can be taken to correct for the added weight of counterions in salts and water in hydrates.