Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis
| Autor: | Mark T. D. Cronin, A O Aptula, Tatiana I. Netzeva, Terry W Schultz |
|---|---|
| Rok vydání: | 2003 |
| Předmět: |
Quantitative structure–activity relationship
Models Statistical Tetrahymena pyriformis Organic chemicals Chemistry Stereochemistry Quantitative Structure-Activity Relationship Bioengineering General Medicine Acute toxicity Drug Discovery Partial least squares regression Toxicity Tests Acute Animals Molecular Medicine Least-Squares Analysis Organic Chemicals Multivariate statistical Biological system |
| Zdroj: | SAR and QSAR in Environmental Research. 14:265-283 |
| ISSN: | 1029-046X 1062-936X |
| DOI: | 10.1080/1062936032000101501 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|