International Journal of Quantum Chemistry

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Relationships between carcinogenicity, mutagenicity, and theoretical reactivity indices for polycyclic aromatic hydrocarbons

Paul G. Seybold

Institute of Theoretical Physics, University of Stockholm, S-113 46 Stockholm, Sweden

Visiting Research Scientist, 1978–1979. Permanent Address: Departments of Chemistry and Biological Chemistry, Wright State University, Dayton, Ohio 45435, U.S.A.

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Richard Vestewig,

Richard Vestewig

Psychology Department, Wright State University, Dayton, Ohio 45435, U.S.A

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John D. Scribner,

John D. Scribner

Pacific Northwest Research Foundation, Seattle, Washington 98104, U.S.A.

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Paul G. Seybold,

Paul G. Seybold

Institute of Theoretical Physics, University of Stockholm, S-113 46 Stockholm, Sweden

Visiting Research Scientist, 1978–1979. Permanent Address: Departments of Chemistry and Biological Chemistry, Wright State University, Dayton, Ohio 45435, U.S.A.

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Richard Vestewig,

Richard Vestewig

Psychology Department, Wright State University, Dayton, Ohio 45435, U.S.A

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John D. Scribner,

John D. Scribner

Pacific Northwest Research Foundation, Seattle, Washington 98104, U.S.A.

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First published: 5/7 March 1981

https://doi.org/10.1002/qua.560200736

Citations: 2

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Abstract

Statistical correlations have been examined between two experimental carcinogenicity indices, a mutagenicity index, and several theoretical reactivity indices for a sample of polycyclic aromatic hydrocarbons displaying a considerable range of carcinogenic activities. Salmonella/microsome mutagenicity assay results show no quantitative correlation with either lball indices (r = 0.08) or a mouse-skin tumor index (r = −0.11) for this sample, whereas the two carcinogenicity indices show reasonable agreement (r = 0.84). The theoretical indices, which represent chemical reactivities for several putative carcinogenic “activation” steps, correlate with the cancer indices ( r ∼ 0.6–0.9). but not the mutagenicity index, suggesting a usefulness in cancer prescreening procedures. Similar results are found for a sample of 24 unsubstituted aromatic hydrocarbons. Available hamster V79 cell assay results show good correlations with the carcinogenicity indices (r = 0.87–0.99).

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Volume20, IssueS8

Supplement: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology

5/7 March 1981

Pages 401-408

Relationships between carcinogenicity, mutagenicity, and theoretical reactivity indices for polycyclic aromatic hydrocarbons

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Relationships between carcinogenicity, mutagenicity, and theoretical reactivity indices for polycyclic aromatic hydrocarbons

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