A structure-carcinogenicity study of 4-nitroquinoline 1-oxides using the SIMCA method of pattern recognition.

Structure-carcinogenicity data for a series of 4-nitro- and 4-hydroxyaminoquinoline 1-oxides were analyzed using the SIMCA method of pattern recognition. Using physicochemically based substituent constants to describe each compound, a principal components model was derived for the carcinogens. This model was 82% successful in predicting the carcinogenic potential of the compounds. For the 6-substituted compounds, a significant relationship between those structural parameters associated with carcinogenic potential and ability to stimulate unscheduled DNA synthesis was observed. In addition, other problems unique to the classification of carcinogens were discussed.