Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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A close Relationship between Carcinogenicity and Self-atom Polarizability Index of Polycyclic Aromatic Hydrocarbons and Their Metabolites

  • Park, Byung-Kak (Department of Chemistry, Yeungnam University) ;
  • Suh, Man-Chul (Department of Chemistry, Yeungnam University) ;
  • Paek, U-Hyon (Department of Chemistry, Gyeongsang National University)
  • Published : 1986.06.20
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Abstract

Self-atom polarizability were calculated for 17 polycyclic aromatic hydrocarbons and their metabolites by LCAO-MO method and examined the relation with the carcinogenicity. It has been found that ${\pi}_{1.2.4}$, the sum of self-atom polarizability of 1, 2 and 4 positions forming trans-butadiene frame in a compound, agree quite well with the observed carcinogenic activity, and also, ${\pi}_{1.2.4}$ value increase with the metabolic activiting in agreement with the experimental facts that parent carcinogens activated with metabolism. Accordingly, we suggest that the 1, 2 and 4 positions in the carcinogenic compounds play the most important role in the process of chemical carcinogenesis, and also self-atom polarizability, as one of theoretical reactivity indices, is to be used as a measure of carcinogenic activity.

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