Bang, SJ Cho, SJ 2024-01-21T06:10:11Z 2024-01-21T06:10:11Z 2021-09-05 2004-10-20 0253-2964 https://pubs.kist.re.kr/handle/201004/137128 Mutagen X (MX) exists in our drinking water as the bi-products of chlorine disinfection. Being one of the most potent mutagen, it attracted much attention from many researchers. MX and its analogs are synthesized and modeled by quantitative structure activity relationship (QSAR) methods. As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. We tried to collect all the data available from the literature. With both CoMFA and CoMSIA various combinations of physiochemical parameters were systematically studied to produce reasonable 3-dimensional models. The best model for CoMFA gave q(2) = 0.90 and r(2) = 0.97, while for CoMSIA q(2) = 0.85 and r(2) = 0.94. So the models seem to be reasonable. Unlike previous result of CoMFA, in our case steric parameter alone gave the best statistics. Although the steric contribution was found to be the most important in both CoMFA and CoMSIA, steric parameter along with electrostatic parameter produced slightly better model in CoMSIA. Overall, steric contribution is clearly the most important single factor. However, when we compare chlorine and bromine substitution, chlorine substitution can be more mutagenic. This indicates that other factors such as electrostatic effect also influence the mutagenicity. From the contour maps, steric contribution seems to be focused on rather small area near C6 substituent of the furanone ring, rather than C3 substituent. Therefore the locality of steric contribution can play a significant role in mutagenicity. English WILEY-V C H VERLAG GMBH POTENT BACTERIAL MUTAGEN TYPHIMURIUM TA100 MUTAGENICITY CHLORINATED BUTENOIC ACIDS DRINKING-WATER 3-CHLORO-4-(DICHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE MX MUCOCHLORIC ACID HYDROXYL GROUP STEPWISE REMOVAL TREATED WATER BY-PRODUCTS Comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) study of mutagen X Article 1 BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.25, no.10, pp.1525 - 1530 BULLETIN OF THE KOREAN CHEMICAL SOCIETY 25 10 1525 1530 scie scopus kci 000225097400022 2-s2.0-10644258705 Chemistry, Multidisciplinary Chemistry Article POTENT BACTERIAL MUTAGEN TYPHIMURIUM TA100 MUTAGENICITY CHLORINATED BUTENOIC ACIDS DRINKING-WATER 3-CHLORO-4-(DICHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE MX MUCOCHLORIC ACID HYDROXYL GROUP STEPWISE REMOVAL TREATED WATER BY-PRODUCTS mutagen X mutagenicity CoMFA CoMSIA QSAR