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Article
Partial least squares modelling of the acute toxicity of aliphatic compounds to Tetrahymena pyriformis
SAR and QSAR in environmental research (2003)
  • T I Netzeva
  • Terry W Schultz, University of Tennessee - Knoxville
  • A O Aptula
  • M T Cronin
Abstract

The aim of this study was to evaluate a multivariate statistical model, utilising Partial Least Squares (PLS) analysis, for the prediction of the acute toxicity of aliphatic chemicals to the ciliate Tetrahymena pyriformis. A model was developed that was capable of making a prediction regardless the mechanism of toxic action. The toxicity of 476 compounds, possessing different mechanisms of toxic action was considered. A set of 74 descriptors, including the octanol-water partition coefficient, molecular-orbital descriptors, geometrical, topological and connectivity indices, was generated. A three-component, eight-descriptor PLS model was developed. It was validated by a Y-permutation test and by simulation of external prediction for complementary subsets. A comparison with existing class or mechanism-based models, derived on the same data set, was made.

Publication Date
August, 2003
Citation Information
T I Netzeva, Terry W Schultz, A O Aptula and M T Cronin. "Partial least squares modelling of the acute toxicity of aliphatic compounds to Tetrahymena pyriformis" SAR and QSAR in environmental research Vol. 14 Iss. 4 (2003)
Available at: http://works.bepress.com/terry_schultz/41/