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Netzeva, T.I.; Schultz, T.W.; Aptula, A.O.; Cronin, M.T.D. Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis. SAR QSAR Environ. Res. 2003, 14, 4, 265–283.

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Netzeva, T.I.; Schultz, T.W.; Aptula, A.O.; Cronin, M.T.D. Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis. SAR QSAR Environ. Res. 2003, 14, 4, 265–283.

QDB archive DOI: 10.15152/QDB.67   DOWNLOAD

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Property pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

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  • Ruusmann, V. Data for: Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis. QsarDB repository, QDB.67. 2012. http://dx.doi.org/10.15152/QDB.67

  • Netzeva, T. I.; Schultz, T. W.; Aptula, A. O.; Cronin, M. T. D. Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis. SAR QSAR Environ. Res. 2003, 14, 265–283. http://dx.doi.org/10.1080/1062936032000101501

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dc.date.accessioned 2012-05-23T16:03:36Z
dc.date.available 2012-05-23T16:03:36Z
dc.date.issued 2012-05-23
dc.identifier.uri http://hdl.handle.net/10967/67
dc.identifier.uri http://dx.doi.org/10.15152/QDB.67
dc.description.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.
dc.publisher Villu Ruusmann
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.title Netzeva, T.I.; Schultz, T.W.; Aptula, A.O.; Cronin, M.T.D. Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis. SAR QSAR Environ. Res. 2003, 14, 4, 265–283.
qdb.property.endpoint 6. Other (Acute toxicity to ciliate protozoa)
qdb.property.species Tetrahymena pyriformis
bibtex.entry article
bibtex.entry.author Netzeva, T. I.
bibtex.entry.author Schultz, T. W.
bibtex.entry.author Aptula, A. O.
bibtex.entry.author Cronin, M. T. D.
bibtex.entry.doi 10.1080/1062936032000101501
bibtex.entry.journal SAR QSAR Environ. Res.
bibtex.entry.number 4
bibtex.entry.pages 265–283
bibtex.entry.title Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis
bibtex.entry.volume 14
bibtex.entry.year 2003


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