Cho, SJ 2024-01-21T05:37:55Z 2024-01-21T05:37:55Z 2021-09-03 2005-01-20 0253-2964 https://pubs.kist.re.kr/handle/201004/136818 MX and its analogs are synthesized and modeled by quantitative structure activity relationship (QSAR) study including comparative molecular field analysis (CoMFA). As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. Because hologram quantitative structure activity relationship (HQSAR) technique is based on the 2-dimensional descriptors, this is free of ambiguity of conformational selection and molecular alignment. In this study we tried to include all the data available from the literature, and modeled with the HQSAR technique. Among the parameters affecting fragmentation, connectivity was the most important one for the whole compounds, giving good statistics. Considering additional parameters such as bond specification only slightly improved the model. Therefore connectivity has been found to be the most appropriate to explain the mutagenicity for this class of compounds. 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 Hologram quantitative structure activity relationship (HQSAR) study of mutagen X Article 1 BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.26, no.1, pp.85 - 90 BULLETIN OF THE KOREAN CHEMICAL SOCIETY 26 1 85 90 scie scopus kci ART000946326 000226855000013 2-s2.0-14544275474 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 HQSAR QSAR molecular modeling