Browsing by Author "Netzeva, T. I."

Showing items 1-12 of 12

Aptula, A.O.; Netzeva, T.I.; Valkova, I.V.; Cronin, M.T.D.; Schultz, T.W.; Kühne, R.; Schüürmann, G. Multivariate Discrimination between Modes of Toxic Action of Phenols. Quant. Struct.-Act. Relat. 2002, 21, 1, 12–22.

Published: Villu Ruusmann (2012-05-23)

Abstract: A set of 221 phenols, for which toxicity data to the ciliate Tetrahymena pyriformis were available, was subjected to stepwise linear discriminant analysis (LDA) in order to classify their toxic mechanisms of action. The compounds were a priori grouped into the following four mechanisms according to structural rules: polar narcotics, weak acid respiratory ...

Dataset
Benigni, R.; Bossa, C.; Netzeva, T. I.; Rodomonte, A.; Tsakovska, I. Mechanistic QSAR of aromatic amines: New models for discriminating between homocyclic mutagens and nonmutagens, and validation of models for carcinogens. Environ. Mol. Mutagen. 2007, 48, 754–771.

Published: Alfonso T. Garcia-Sosa (2015-03-23)

Abstract: Because of its environmental and industrial importance, the aromatic amines are the single chemical class most studied for its ability to induce mutations and cancer. The large database of mutagenicity and carcinogenicity results has been studied with Quantitative Structure-Activity Relationship (QSAR) approaches by several authors, leading to models for the ...

HumanHealth Regression QMRF
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.; Netzeva, T.I.; Dearden, J.C.; Edwards, R.; Worgan, A.D.P. Assessment and Modeling of the Toxicity of Organic Chemicals to Chlorella vulgaris : Development of a Novel Database. Chem. Res. Toxicol. 2004, 17, 545–554.

Published: Priit Ahte (2015-05-28)

Abstract: This study reports a database of toxicity values for 91 compounds assessed in a novel, rapid, and economical 15 min algal toxicity test. The toxicity data were measured using the unicellular green alga Chlorella vulgaris in an assay that determined the disappearance of fluorescein diacetate. The chemicals tested covered a wide range of physicochemical properties ...

EcoTox Regression
Netzeva, T.I.; Aptula, A.O.; Chaudary, S.H.; Duffy, J.C.; Schultz, T.W.; Schüürmann, G.; Cronin, M.T.D. Structure-Activity Relationships for the Toxicity of Substituted Poly-hydroxylated Benzenes to Tetrahymena pyriformis: Influence of Free Radical Formation. QSAR Comb. Sci. 2003, 22, 6, 575–582.

Published: Villu Ruusmann (2012-05-23)

Abstract: The aim of this study was to develop quantitative structure-activity relationships for the toxicity to Tetrahymena pyriformis of 30 substituted poly-hydroxylated benzenes. Physico-chemical descriptors for the expression of free radical formation, associated with the OH moiety on the aromatic ring, were calculated. These included one-electron equilibrium constants ...

Regression
Netzeva, T.I.; Schultz, T.W. QSARs for the aquatic toxicity of aromatic aldehydes from Tetrahymena data. Chemosphere 2005, 61, 11, 1632–1643.

Published: Villu Ruusmann (2012-05-23)

Abstract: The aim of the study was to develop quantitative structure-activity relationships (QSARs) for a large group of 77 aromatic aldehydes tested for acute toxicity to the ciliate Tetrahymena pyriformis using mechanistically interpretable descriptors. The resulting QSARs revealed that the 1-octanol/water partition coefficient (log K(ow)), is the most important ...

Regression
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.

Published: Villu Ruusmann (2012-05-23)

Abstract: The 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, ...

Dataset
Saliner, A. G.; Netzeva, T. I.; Worth, A. P. Prediction of estrogenicity: validation of a classification model. SAR QSAR Environ. Res. 2006, 17, 195–223.

Published: Geven Piir (2020-01-10)

Abstract: (Q)SAR models can be used to reduce animal testing as well as to minimise the testing costs. In particular, classification models have been widely used for estimating endpoints with binary activity. The aim of the present study was to develop and validate a classification-based quantitative structure-activity relationship (QSAR) model for endocrine disruption, ...

HumanHealth Classification
Schultz, T.W.; Cronin, M.T.D.; Netzeva, T.I.; Aptula, A.O. Structure-Toxicity Relationships for Aliphatic Chemicals Evaluated with Tetrahymena pyriformis. Chem. Res. Toxicol. 2002, 15, 12, 1602–1609.

Published: Villu Ruusmann (2012-05-23)

Abstract: Quantitative structure-activity relationships were developed for the toxicity data of 500 aliphatic chemicals tested in the two-day Tetrahymena pyriformis population growth impairment assay. These chemicals represented a number of structural classes spanning a variety of mechanisms of toxic action including narcoses and electrophilic mechanisms. A series of ...

Regression
Schultz, T.W.; Hewitt, M.; Netzeva, T.I.; Cronin, M.T.D. Assessing Applicability Domains of Toxicological QSARs: Definition, Confidence in Predicted Values, and the Role of Mechanisms of Action. QSAR Comb. Sci. 2007, 26, 2, 238–254.

Published: Villu Ruusmann (2012-05-23)

Abstract: There are many issues relating to the use of Quantitative Structure–Activity Relationships (QSARs) to make predictions for regulatory purposes. Among those issues, characterization of models and the development of suitable tools to determine applicability domains rank as the more important. With regard to aquatic toxicology, QSARs for acute effects (e.g., ...

Regression
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

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