Browsing by Descriptor calculation software "ClogP"

Showing items 21-24 of 24

Seward, J.R.; Cronin, M.T.D.; Schultz, T.W. Structure-Toxicity Analyses of Tetrahymena Pyriformis Exposed to Pyridines - An Examination Into Extension of Surface-Response Domains. SAR QSAR Environ. Res. 2001, 11, 5, 489–512.

Published: Villu Ruusmann (2012-05-23)

Abstract: A selection of mechanistically diverse substituted pyridines were tested in the Tetrahymena pyriformis population growth impairment assay. The response-surface approach was used to derive multiple-regression type structure-toxicity relationships between T. pyriformis population growth impairment toxicity data (log(IGC(-1)(50)) and the 1-octanol/water partition ...

Regression
Seward, J.R.; Cronin, M.T.D.; Schultz, T.W. The effect of precision of molecular orbital descriptors on toxicity modeling of selected pyridines. SAR QSAR Environ. Res. 2002, 13, 2, 325–340.

Published: Villu Ruusmann (2012-05-23)

Abstract: The response-surface approach to QSARs attempts to model toxic potency of diverse groups of chemicals while avoiding problems associated with the identification of the mechanism of toxic action or specific chemical class often associated with other approaches. However, while hydrophobicity-dependent, simple regression QSARs derived for congeneric series of ...

Dataset
Seward, J.R.; Schultz, T.W. QSAR Analyses of the Toxicity of Aliphatic Carboxylic Acids and Salts to Tetrahymena Pyriformis. SAR QSAR Environ. Res. 1999, 10, 6, 557–568.

Published: Villu Ruusmann (2012-05-23)

Abstract: Carboxylic acids have been conspicuously absent from the quantitative structure activity relationship (QSAR) literature. This study investigated the aquatic toxicity (log(IGC50(-1)) of selected mono- and di-carboxylic acids and their sodium, or disodium salts, tested in the Tetrahymena population growth assay. The relationship between log(IGC50(-1)) and ...

Regression
Sinks, G.D.; Carver, T.A.; Schultz, T.W. Structure-Toxicity Relationships for Aminoalkanols: A Comparison with Alkanols and Alkanamines. SAR QSAR Environ. Res. 1998, 9, 3-4, 217–228.

Published: Villu Ruusmann (2012-05-23)

Abstract: The relative toxicity (log IGC50(-1)) of 49 selected aliphatic amines and aminoalkanols was evaluated in the static Tetrahymena pyriformis population growth impairment assay. Excess toxicity, indicated by potency greater than predicted for non-polar narcotic alkanols, was associated with both classes of test chemicals. Moreover, the aminoalkanols were found ...

Regression

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