QSAR Studies in Genetic Toxicology: Congeneric and Non Congeneric Chemicals
The Quantitative Structure-Activity Relationship (QSAR) methods are an important tool for the study of biological action mechanisms and for the prediction of chemical activity. The QSAR studies, although originally developed at the end of last century, were spurred on in the Sixties by the contributions of Corwin Hansen, as well as other investigators. It has been found that, for congeneric chemicals, it is possible to quantitatively correlate biological activity with physical chemical properties, such as hydrophobicity, steric and electronic factors (Hansch, 1990). Congeneric chemicals are those agents that share a common skeleton, but have different substituents attached to it. This approach –called extrathermodynamic or the Hansch approach- has been subsequently applied to a large number of situations, and has been highly refined. A great advantage of this method is that the physical chemical properties of most chemicals can be theoretically estimated.
KeywordsPhysical Chemical Property Nitroaromatic Compound QSAR Study Topological Approach National Toxicology Program
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- Ashby, J., R.W. Tennant, E. Zeiger and S. Stasiewicz (1989) Classification according to chemical structure, mutagenicity to Salmonella and level of carcinogenicity of a further 42 chemicals tested for carcinogenicity by the U.S. National Toxicology Program, Mutat. Res., 223: 73–103.PubMedCrossRefGoogle Scholar
- Hansch C. (1977) On the predictive value of QSAR, in J.A. Keverling Buisman (Ed) Biological activity and chemical structure, Elsevier, Amsterdam.Google Scholar
- Hansch C. (Ed) (1990) Comprehensive medicinal chemistry, Vol. 4, Quantitative Drug Design, Pergamon Press, Oxford.Google Scholar
- Shusterman A.J., A. Kumar Debnath, C. Hansch, G.W. Horn, F.R. Fronczek, A.C. Greene, and S.F. Watkins (1990) Mutagenicity of dimethyl heteroaromatic triazenes in the Ames test. The role of hydrophobicity and electronic effects. Mol. Pharmacol., december: 939–944.Google Scholar
- Tute M.S. (1990) Hystory and objectives of quantitative drug design. in C.A. Ramsden (Ed) Comprehensive medicinal chemistry, Vol. 4, Quantitative drug design, Pergamon Press, Oxford.Google Scholar