Browsing by Descriptor calculation software "MOPAC 6"

Showing items 1-13 of 13

Akers, K.S.; Sinks, G.D.; Schultz, T.W. Structure-toxicity relationships for selected halogenated aliphatic chemicals. Environ. Toxicol. Pharmacol. 1999, 7, 1, 33–39.

Published: Villu Ruusmann (2012-05-23)

Abstract: Toxicity to the ciliate Tetrahymena pyriformis (log(IGC(50)(-1))) for 39 halogen-substituted alkanes, alkanols, and alkanitriles were obtained experimentally. Log(IGC(50)(-1)) along with the hydrophobic term, logK(ow) (1-octanol/water partition coefficient) and the electrophilic parameter, E(lumo) (the energy of the lowest unoccupied molecular orbital) were ...

Regression
Bearden, A.P.; Schultz, T.W. Structure-Activity Relationships for Pimephales and Tetrahymena: a Mechanism of Action Approach. Environ. Toxicol. Chem. 1997, 16, 6, 1311–1317.

Published: Villu Ruusmann (2012-05-23)

Abstract: The toxicity data of 74 chemicals tested in both the 96-h fathead minnow (Pimephales promelas) mortality assay and the 2-d Tetrahymena pyriformis (a protozoan) growth inhibition assay were evaluated using quantitative structure-activity relationships (QSARs). Each chemical was a priori assigned a mechanism of acute toxic action from either nonpolar narcosis, ...

EcoTox Regression
Cottrell, M.B.; Schultz, T.W. Structure-Toxicity Relationships for Methyl Esters of Cyanoacetic Acids to Tetrahymena pyriformis. Bull. Environ. Contam. Toxicol. 2003, 70, 3, 549–556.

Published: Villu Ruusmann (2012-05-23)

Regression
Cronin, M.T.D.; Bryant, S.E.; Dearden, J.C.; Schultz, T.W. Quantitative structure-activity study of the toxicity of benzonitriles to the ciliate Tetrahymena pyriformis. SAR QSAR Environ. Res. 1995, 3, 1, 1–13.

Published: Villu Ruusmann (2012-05-23)

Abstract: The toxicities of 34 benzonitriles to Tetrahymena pyriformis have been measured. Structure-activity relationships indicate that for these compounds different mechanisms of toxic action are taking place dependent on the nature of the substituent. Benzonitrile itself, some halogenated and the toluene derivatives model as non-polar narcotics; more polar substituents ...

Regression
Cronin, M.T.D.; Gregory, B.W.; Schultz, T.W. Quantitative Structure-Activity Analyses of Nitrobenzene Toxicity to Tetrahymena pyriformis. Chem. Res. Toxicol. 1998, 11, 8, 902–908.

Published: Villu Ruusmann (2012-05-23)

Abstract: Toxicity data for the 50% growth inhibitory concentration against Tetrahymena pyriformis (log (IGC50(-1))) for 42 alkyl- and halogen-substituted nitro- and dinitrobenzenes were obtained experimentally. Log (IGC50(-1)) along with the hydrophobicity, the logarithm of the 1-octanol/water partition coefficient (log Kow), and the molecular orbital properties, the ...

Regression
Cronin, M.T.D.; Manga, N.; Seward, J.R.; Sinks, G.D.; Schultz, T.W. Parametrization of Electrophilicity for the Prediction of the Toxicity of Aromatic Compounds. Chem. Res. Toxicol. 2001, 14, 11, 1498–1505.

Published: Villu Ruusmann (2012-05-23)

Abstract: The aim of this study was to determine which descriptor best parametrized the electrophilicity of aromatic compounds with regard to their acute toxicity. To achieve this, toxicity data for 203 substituted aromatic compounds containing a nitro- or cyano group were evaluated in the 40-h Tetrahymena pyriformis population growth impairment assay. Quantitative ...

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
DeWeese, A.D.; Schultz, T.W. Structure-Activity Relationships for Aquatic Toxicity to Tetrahymena: Halogen-Substituted Aliphatic Esters. Environ. Toxicol. 2001, 16, 1, 54–60.

Published: Villu Ruusmann (2012-05-23)

Abstract: The toxicity of a series of 21 mono- and dihalogenated aliphatic monoesters has been evaluated using a Tetrahymena pyriformis population growth impairment assay. A structure-activity model has been developed for toxicity data (log(IGC50(-1))), using the 1-octanol/water partition coefficient (logKow) and the energy of the lowest unoccupied molecular orbital ...

Regression
Ren, S.; Schultz, T. W. Identifying the mechanism of aquatic toxicity of selected compounds by hydrophobicity and electrophilicity descriptors. Toxicol. Lett. 2002, 129, 151–160.

Published: Geven Piir (2015-09-09)

Abstract: The most successful quantitative structure–activity relationships (QSARs) have been developed by separating toxicants by their mechanisms of action (MOAs). However, since the activity of a chemical compound on an organism is dependent upon several physical, chemical and biological factors, among which interactions may also exist, the MOA of a compound is not ...

Regression
Schultz, T.W.; Cronin, M.T.D. Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals. J. Chem. Inf. Comput. Sci. 1999, 39, 2, 304–309.

Published: Villu Ruusmann (2012-05-23)

Abstract: A response-plane has been developed with Tetrahymena pyriformis population growth impairment toxicity data [log 1/50% growth inhibitory concentration (IGC50)], the 1-octanol/water partition coefficient (log Kow), and the energy of the lowest unoccupied molecular orbital (Elumo). A statistically robust plane [log 1/IGC50 = 0.530 (log Kow) -0.890 (Elumo) -0.271, ...

Regression
Schultz, T.W.; DeWeese, A.D. Structure-Toxicity Relationships for Selected Lactones to Tetrahymena pyriformis. Bull. Environ. Contam. Toxicol. 1999, 62, 4, 463–468.

Published: Villu Ruusmann (2012-05-23)

Regression
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.; 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

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