Abstract
Phenols are environmentally important compounds that are widely used in agriculture and industry. Thus, phenols are of interest to environmental toxicologists, which has led to the development of several quantitative structure-activity relationship (QSAR) models. The most successful QSARs have been established for compounds having a common mechanism of toxic action (MOA). However, correctly determining the MOA of a compound is not easy. Discriminant analysis was used in this study to separate phenols by their MOAs. The working hypothesis of this study was that phenols with different MOAs lie in different regions in the response surface described by the ionization-corrected hydrophobicity descriptor, log D, the electrophilicity descriptor, ELUMO, and the interaction between hydrophobicity and electrophilicity, D * ELUMO. Results of discriminant analysis showed a total error rate of 15%. In addition, it was difficult to separate phenols that had a polar narcosis MOA from phenols that had a proelectrophile MOA.
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