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CoMFA Based Quantitative Structure Toxicity Relationship of Azo Dyes  

Pasha, F.A. (Computational Science Center, Future Fusion Technology Division, Korea Institute of Science and Technology)
Nam, Kee-Dal (Computational Science Center, Future Fusion Technology Division, Korea Institute of Science and Technology)
Cho, Seung-Joo (Computational Science Center, Future Fusion Technology Division, Korea Institute of Science and Technology)
Publication Information
Molecular & Cellular Toxicology / v.3, no.2, 2007 , pp. 145-149 More about this Journal
Abstract
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.
Keywords
3D QSTR; CoMFA; Azo Dyes; Toxicity;
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