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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When using this QDB archive, please cite (see details) it together with the original article:

  • 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.accessioned2012-05-23T16:03:36Z
dc.date.available2012-05-23T16:03:36Z
dc.date.issued2012-05-23
dc.identifier.urihttp://hdl.handle.net/10967/67
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.67
dc.description.abstractThe 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.publisherVillu Ruusmann
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleNetzeva, 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.endpoint6. Other (Acute toxicity to ciliate protozoa)
qdb.property.speciesTetrahymena pyriformis
bibtex.entryarticle
bibtex.entry.authorNetzeva, T. I.
bibtex.entry.authorSchultz, T. W.
bibtex.entry.authorAptula, A. O.
bibtex.entry.authorCronin, M. T. D.
bibtex.entry.doi10.1080/1062936032000101501
bibtex.entry.journalSAR QSAR Environ. Res.
bibtex.entry.number4
bibtex.entry.pages265–283
bibtex.entry.titlePartial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis
bibtex.entry.volume14
bibtex.entry.year2003


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