Yoon, Hae-seok Cho, Seung Joo 2024-01-21T05:12:18Z 2024-01-21T05:12:18Z 2022-01-10 2005-03-31 1738-642X https://pubs.kist.re.kr/handle/201004/136624 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 tested 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. The quantitative structure-activity relationship of a set of 29 MX was analyzed using Molecular Field Analysis (MFA) and Receptor Surface Analysis (RSA). The best models gave q(2)= 0.918, r(2) = 0.949 for MFA and q(2) = 0.893, r(2) = 0.954 for RSA. The models indicate that an electronegative group at C6 position of the furanone ring increases mutagenicity. English KOREAN SOCIETY TOXICOGENOMICS & TOXICOPROTEOMICS-KSTT POTENT BACTERIAL MUTAGEN TYPHIMURIUM TA100 MUTAGENICITY CHLORINATED BUTENOIC ACIDS DRINKING-WATER 3-CHLORO-4-(DICHLOROMETHYL)-5-HYDROXY-2<5H>-FURANONE MX MUCOCHLORIC ACID BY-PRODUCTS HL-60 CELLS SALMONELLA IDENTIFICATION 3D QSAR (3 dimensional structure activity relationship) study of mutagen X Article 1 MOLECULAR & CELLULAR TOXICOLOGY, v.1, no.1, pp.46 - 51 MOLECULAR & CELLULAR TOXICOLOGY 1 1 46 51 scie 000243595600009 Biochemistry & Molecular Biology Toxicology Biochemistry & Molecular Biology Toxicology Article POTENT BACTERIAL MUTAGEN TYPHIMURIUM TA100 MUTAGENICITY CHLORINATED BUTENOIC ACIDS DRINKING-WATER 3-CHLORO-4-(DICHLOROMETHYL)-5-HYDROXY-2<5H>-FURANONE MX MUCOCHLORIC ACID BY-PRODUCTS HL-60 CELLS SALMONELLA IDENTIFICATION mutagen X QSAR MFA RSA mutagenicity