On the relationship between the chemical structure and the carcinogenicity of polycyclic and chlorinated monocyclic aromatic compounds as studied by means of 13C NMR.

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The relationship between chemical structure and carcinogenicity was investigated in thirty-eight polycyclic aromatic compounds and forty-four chlorinated aromatic hydrocarbons by means of <SUP>13</SUP>C NMR. As an "index" serving as a measure of the electronic structure of aromatic compounds, which is closely related to the carcinogenicity, the averaged <SUP>13</SUP>C NMR chemical shift over all the aromatic carbons in the molecule was used. In polycyclic aromatic compounds, the averaged chemical shifts of the carcinogenic compounds are within the range from 127.11 to 127.87 ppm, but those of the noncarcinogenic compounds are not within this range. In chlorinated monocyclic aromatic compounds, the carcinogenic compounds was within the range from 127.76 to 132.64 ppm. Thus, we proposed that the "index" is very useful for the discernment of the carcinogenicity of polycyclic and chlorinated monocyclic aromatic compounds.
公益社団法人日本化学会の論文