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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 7, Number 3
BKCSDE 7(3)
March 20, 1986 

 
Title
A Close Relationship between Carcinogenicity and Self-atom Polarizability Index of Polycyclic Aromatic Hydrocarbons and Their Metabolites
Author
Byung-Kak Park*, Man-Chul Suh, U-Hyon Paek
Keywords
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 πl,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, πl,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.
Page
183 - 185
Full Text
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