Browsing Liverpool John Moores University, Chemoinformatics Research Group (England) by Journal "Chemosphere"

Showing items 1-3 of 3

Cronin, M.T.D.; Aptula, A.O.; Duffy, J.C.; Netzeva, T.I.; Rowe, P.H.; Valkova, I.V.; Schultz, T.W. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2002, 49, 10, 1201–1221.

Published: Villu Ruusmann (2012-05-23)

Abstract: Quantitative structure-activity relationships (QSARs) for the toxicity of 200 phenols to the ciliated protozoan Tetrahymena pyriformis, and the validation of the QSARs using a test set of a further 50 compounds, are reported. The phenols are structurally heterogeneous and represent a variety of mechanisms of toxic action including polar narcosis, weak acid ...

Regression
Cronin, M.T.D.; Schultz, T.W. Structure-toxicity relationships for phenols to Tetrahymena pyriformis. Chemosphere 1996, 32, 8, 1453–1468.

Published: Villu Ruusmann (2012-05-23)

Abstract: Quantitative structure-activity relationships are developed for the toxicity of 166 varied phenol derivatives to the ciliate Tetrahymena pyriformis. A variety of physico-chemical descriptors were calculated but no significant relationship could be obtained for all 166 compounds. When certain chemical groups were omitted from the correlation however, notably ...

Regression
Enoch, S.J.; Cronin, M.T.D.; Schultz, T.W.; Madden, J.C. An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2008, 71, 7, 1225–1232.

Published: Iiris Kahn (2014-11-30)

Abstract: This study presents an analysis of the ability of a two-parameter response surface, a multiple linear regression and a neural network model to produce global quantitative structure–activity relationships (QSARs) to predict the toxic potency of phenols to Tetrahymena pyriformis. The phenolic toxicity data set analysed is characterised by multiple mechanisms ...

Regression QMRF

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Browsing Liverpool John Moores University, Chemoinformatics Research Group (England) by Journal "Chemosphere"

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