Primary Screening of QSAR Molecular Descriptors for Genotoxicity Prediction of Drinking Water Disinfection Byproducts (DBPs), Chlorinated Aliphatic Compounds
Jae-Hyoun Kim, Jinnam Jo, Byung-Suk Jin, Dongsoo Lee, Ki‐Tae Kim, Ae‐Son Om · 한국환경성돌연변이·발암원학회지 · 2001
The screening of various molecular descriptors for predicting carcinogenic, mutagenic and teratogenic activities of chlorinated aliphatic compounds as drinking water disinfection byproducts (DBPs) has been investigated for the application of quantitative structure-activity relationships (QSAR). The present work embodies the study of relationship between molecular descriptors and toxicity parameters of the genotoxicity endpoints for the screening of relevant molecular descriptors. The toxicity Indices for 29 compounds constituting the testing set were computed by the PASS program and active values were chosen. We investigate feasibility of screening descriptors and of their applications among different genotoxic endpoints. The correlation to teratogenicity of all 29 compounds was significantly improved when the same analysis was done with 20 alkanes only without alkene compounds. The HOMO (highest occupied molecular orbital) energy and number of Cl parameters were dominantly contributed.