Pasha, F. A. Nam, Kee Dal Cho, Seung Joo 2024-01-21T01:00:44Z 2024-01-21T01:00:44Z 2021-09-02 2007-06-30 1738-642X https://pubs.kist.re.kr/handle/201004/134309 Studies of relationship between structure and toxicity of azo dyes have been performed with comparative molecular field analysis (CoMFA) techniques. 3D QSTR analyses indicate that the steric and electrostatic interactions are important. The steric field based model gives strong correlation (q(2) = 0.57, r(2) = 0.92). The steric field in conjunction with electrostatic field give more strong correlation (q(2) = 0.57, r(2) = 0.95). All study indicates that a bulky and electronegative group at benzene ring and a small group at position 3 of aniline ring might be significant to reduce the mutagenicity. English KOREAN SOCIETY TOXICOGENOMICS & TOXICOPROTEOMICS-KSTT SEMIEMPIRICAL METHODS 3D QSAR DERIVATIVES RAT CARCINOGENICITY MUTAGENICITY OPTIMIZATION PARAMETERS FIELD HELP CoMFA based quantitative structure toxicity relationship of azo dyes Article 1 MOLECULAR & CELLULAR TOXICOLOGY, v.3, no.2, pp.145 - 149 MOLECULAR & CELLULAR TOXICOLOGY 3 2 145 149 scie kci other 000247684000011 Biochemistry & Molecular Biology Toxicology Biochemistry & Molecular Biology Toxicology Article SEMIEMPIRICAL METHODS 3D QSAR DERIVATIVES RAT CARCINOGENICITY MUTAGENICITY OPTIMIZATION PARAMETERS FIELD HELP 3D QSTR CoMFA azo dyes toxicity