Browsing Original publications by Author "Schultz, T. W."

Showing items 21-27 of 27

Schultz, T.W.; Netzeva, T.I.; Cronin, M.T.D. Selection of data sets for qsars: analyses of tetrahymena toxicity from aromatic compounds. SAR QSAR Environ. Res. 2003, 14, 1, 59–81.

Published: Villu Ruusmann (2012-05-23)

Abstract: The aim of this investigation was to develop a strategy for the formulation of a valid ecotoxicological-based QSAR while, at the same time, minimizing the required number of toxicological data points. Two chemical selection approaches-distance-based optimality and K Nearest Neighbor (KNN), were used to examine the impact of the number of compounds used in the ...

Regression
Schultz, T.W.; Netzeva, T.I.; Roberts, D.W.; Cronin, M.T.D. Structure-Toxicity Relationships for the Effects to Tetrahymena pyriformis of Aliphatic, Carbonyl-Containing, α,β-Unsaturated Chemicals. Chem. Res. Toxicol. 2005, 18, 2, 330–341.

Published: Villu Ruusmann (2012-05-23)

Abstract: Toxicity data for 82 aliphatic chemicals with an alpha,beta-unsaturated substructure were compiled. Toxicity was assessed in the 2-day Tetrahymena pyriformis population growth impairment assay. Toxic potency [log(IGC50(-1))] for most of these chemicals was in excess of baseline narcosis as quantified by the 1-octanol/water partition coefficient (log K(ow)). ...

Regression
Schultz, T.W.; Ralston, K.E.; Roberts, D.W.; Veith, G.D.; Aptula, A.O. Structure-activity relationships for abiotic thiol reactivity and aquatic toxicity of halo-substituted carbonyl compounds. SAR QSAR Environ. Res. 2007, 18, 1-2, 21–29.

Published: Villu Ruusmann (2012-05-23)

Abstract: Using abiotic thiol reactivity (EC50) and Tetrahymena pyriformis toxicity (IGC50) data for a group of halo-substituted ketones, esters and amides (i.e. SN2 electrophiles) and related compounds a series of structure-activity relationships are illustrated. Only the alpha-halo-carbonyl-containing compounds are observed to be thiol reactive with the order I > Br ...

Dataset
Schultz, T.W.; Sinks, G.D.; Cronin, M.T.D. Identification of Mechanisms of Toxic Action of Phenols to Tetrahymena pyriformis from Molecular Descriptors. In Quantitative Structure-Activity Relationships in Environmental Sciences; Chen, F.; Schüürmann, G., Eds.; SETAC Press; 1997.

Published: Villu Ruusmann (2012-05-23)

Abstract: Toxicity data (log IGC50(-1)) for 198 phenols were obtained from the TETRATOX database. Based on·a series of 2-dimensional (2D) structural rules, mechanisms of toxic action (MOA) were assigned and a 3-dimensional (3D) toxic response surface evaluated. Log IGC50(-1) along with the distribution coefficient (log D) and the molecular orbital property, the lowest ...

Dataset
Schultz, T.W.; Sinks, G.D.; Cronin, M.T.D. Quinone-induced toxicity to Tetrahymena: structure-activity relationships. Aquat. Toxicol. 1997, 39, 3-4, 267–278.

Published: Villu Ruusmann (2012-05-23)

Abstract: The aquatic toxicities (log(IGC50-1)) of 22 quinones were evaluated in the static Tetrahymena pyriformis population growth assay. A toxicity in excess of baseline was associated with each chemical eliciting a response. The ortho-quinones were the most toxic; internal quinones, with benzenoid substitution on both sides of the quinoid rings, were not toxic at ...

Dataset
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

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