Partial least squares modelling of the acute toxicity of aliphatic compounds to Tetrahymena pyriformis.
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.
D000818:Animals; D016018:Least-Squares Analysis; D015233:Models, Statistical; D009930:Organic Chemicals / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D013769:Tetrahymena pyriformis / Q000187:drug effects*; D023382:Toxicity Tests, Acute
D009930:Organic Chemicals