The predictive screening of various molecular descriptors for predicting carcinogenic, mutagenic, teratogenic and alkylation activity of chlorinated disinfection byproducts (DBPs) has been investigated for the application of quantitative structure-activity relationships (QSAR). The toxicity index for 29 compounds were computed by the PASS program and active values were employed in this study. Studies show that different descriptors account for the model equation of each genotoxic endpoint and that thermodynamic descriptors significantly played a major role on prediction of endpoints of chlorinated aliphatic compounds.