title: An exploratory study of the use of multivariate techniques to determine mechanisms of toxic action.
abstract: The most successful quantitative structure-activity relationships have been developed by separating compounds by their mechanisms of toxic action (MOAs). However, to correctly determine the MOA of a compound is often not easy. We investigated the usefulness of discriminant analysis and logistic regression in determining MOAs. The discriminating variables used were the logarithm of octanol-water partition coefficients (logKow) and the experimental toxicity data obtained from Pimephales promelas and Tetrahymena pyriformis assays. Small total error rates were obtained when separating nonpolar narcotic compounds from other compounds, however, relatively high total error rates were obtained when separating less reactive compounds (polar, ester, and amine narcotics) from more reactive compounds (electrophiles, proelectrophiles, and nucleophiles).
authors.affiliation: Department of Statistics, 331 Stokely Management Center, University of Tennessee, Knoxville, TN 37996-0532, USA. sren@engr.utk.edu
authors.forename: Shijin
authors.initials: S
authors.lastname: Ren
authors.forename: Paul D
authors.initials: PD
authors.lastname: Frymier
authors.forename: T Wayne
authors.initials: TW
authors.lastname: Schultz
mesh_terms: D000818:Animals; D003530:Cyprinidae; D009294:Narcotics / Q000494:pharmacology / Q000633:toxicity*; D000442:Octanols; D012044:Regression Analysis; D012995:Solubility; D013329:Structure-Activity Relationship; D013768:Tetrahymena; D018675:Toxicity Tests / Q000379:methods; D014867:Water; D014874:Water Pollutants, Chemical / Q000494:pharmacology / Q000633:toxicity*
chemical_list: D009294:Narcotics; D000442:Octanols; D014874:Water Pollutants, Chemical; D014867:Water