Aromatic carcinogenic activity, correlation with

The purpose of this eornpuLer project is Lo examine several polynuclear aromatic hydrocarbons and to relate their electron density patterns to their carcinogenic activity. If nucleophilic binding to DN.A is a significant step in blocking the normal transcription process of DN.A, electron density in the hydrocarbon should be positively correlated to its carcinogenic potency. To begin with, we shall rely on clinical evidence that benzene, naphthalene, and phenanthrene... 

Roy TA, Johnson SW, Blackburn GR, et al Correlation of mutagenic and dermal carcinogenic activities of mineral oils with polycyclic aromatic content. Fundam Appl Toxicol 10(3) 466-476, 1988... 

In classical structure-activity studies, most of the attempts concentrated on correlating the activity with one of the molecular properties— e.g., the carcinogenic activity of polynuclear aromatic compounds with their electronic structure (18, 19), the narcotic activity with lipophilicity 20, 21), the insecticidal activity of cyclodienes with their three-dimensional molecular silhouette 22), etc. Sometimes the activity correlated well with only one of the molecuar parameters. In our approach these are special cases where other physicochemical properties do not play critical roles in determining the variation in the activity within a set of congeners so that the coefficients defining these other properties are zero. 

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