Screening of QSAR Descriptors for Genotoxicily Prediction of Drinking Water Disinfection Byproducts (DBPs), Chlorinated Aliphatic Compounds-The Role of Thermodynamic factors

음용수의 염소살균부산물(DBPs)인 염화지방족화합물의 QSAR 독성예측치에 대한 열역학적 분자표현자의 역할(II)

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.