Molecular & Cellular Toxicology

The Korean Society of Toxicogenomics and Toxicoproteomics (대한독성유전 단백체학회)
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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)
  • Published : 2007.06.30
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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

References

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