TETRATOX primary publications

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The TETRATOX database is a collection of toxic potency data against the common freshwater ciliate Tetrahymena pyriformis . Starting from 1980, Terry W. Schultz and co-workers have published 50% population growth impairment concentrations (IGC₅₀) for more than 2100 industrial organic compounds. The data is scattered over 75 primary publications.

This collection of QsarDB archives is the outcome of our systematic PDF-to-QsarDB digitization efforts. Most of the data (compound names, CAS registry numbers, property and descriptor values) was programmatically recovered from PDF data tables. Property and descriptor metadata (units, bibliography references) and model data was manually recovered from PDF text. The data has not been altered in any way, except for correcting a small number of invalid CAS registry numbers. The data in QsarDB archives is curated and result is published elsewhere (doi: 10.1007/s10822-013-9664-4).

The intended audience includes those who want to explore some of the most prominent TETRATOX QSAR models and/or download full TETRATOX datasets for novel reserach.

Recent Submissions

Schultz, T.W.; Sinks, G.D.; Hunter, R.S. Structure-Toxicity Relationships For Alkanones and Alkenones. SAR QSAR Environ. Res. 1995, 3, 1, 27–36.

Published: Villu Ruusmann (2012-05-27)

Abstract: The relative toxicity (log IGC-1(50)) of 54 selected alkanones, both aliphatic and aromatic, as well as, alkenones and alkynones was evaluated in the static Tetrahymena pyriformis population growth assay. Excess toxicity, an indicator of bioreactivity, was associated only with the alpha-beta unsaturated alkenones and alkynones. Moreover, the alkynones were ...

Regression
Jaworska, J.S.; Hunter, R.S.; Gobble, J.R.; Schultz, T.W. Structure-Activity Relationships for Diesters: Aquatic Toxicity to Tetrahymena. In Quantitative Structure-Activity Relationships in Environmental Sciences; Chen, F.; Schüürmann, G., Eds.; SETAC Press; 1997.

Published: Villu Ruusmann (2012-05-27)

Abstract: The modeling of aquatic toxic potency of 35 diesters tested using the static Tetrahymena pyriformis population growth inhibition assay has been investigated. Toxicity was correlated with a number of structural patterns. including the bond type at the carbon atom adjacent to the carbonyl group. The less toxic saturated and non-α,β-unsaturated diesters are ...

Regression
Schultz, T.W.; Lin, D.T.; Wilke, T.S.; Arnold, L.M. Quantitative structure-activity relationships for the Tetrahymena pyriformis population growth endpoint: a mechanism of action approach. In Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology; Karcher, W.; Devillers, J., Eds.; Joint Research Centre; 1990.

Published: Villu Ruusmann (2012-05-27)

Regression
Schultz, T.W. Aquatic toxicology of nitrogen heterocyclic molecules: Quantitative structure-activity relationships. In Aquatic Toxicology; Nriagu, J.O., Ed.; John Wiley & Sons; 1983.

Published: Villu Ruusmann (2012-05-23)

Regression
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
Schultz, T.W.; Sinks, G.D.; Miller, L.A. Population Growth Impairment of Sulfur-Containing Compounds to Tetrahymena pyriformis. Environ. Toxicol. 2001, 16, 6, 543–549.

Published: Villu Ruusmann (2012-05-23)

Abstract: A series of 37 aliphatic and aromatic sulfur-containing compounds were evaluated in 2-day Tetrahymena pyriformis population growth impairment assay. The results indicate that, except for select compounds, the in-ring sulfur-containing compounds, sulfates, sulfites, thiols, sulfones, and sulfoxides model as neutral and noncovalent-reacting narcotics. Abiotic ...

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
Dearden, J.C.; Cronin, M.T.D.; Schultz, T.W.; Lin, D.T. QSAR Study of the Toxicity of Nitrobenzenes to Tetrahymena pyriformis. QSAR Comb. Sci. 1995, 14, 5, 427–432.

Published: Villu Ruusmann (2012-05-23)

Abstract: A QSAR analysis has been carried out of the toxicity of 47 mono-substituted nitrobenzenes to the aquatic ciliate Tetrahymena pyriformis. The single most important parameter was the logarithm of the apparent partition coefficient (logD) at pH 7.35. 2- and 3-derivatives yielded an excellent correlation of toxicity with log D, Swain-Lupton field parameter and ...

Dataset
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
Aptula, A.O.; Jeliazkova, N.G.; Schultz, T.W.; Cronin, M.T.D. The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?. QSAR Comb. Sci. 2005, 24, 3, 385–396.

Published: Villu Ruusmann (2012-05-23)

Abstract: The process of validation of computational models (e.g., QSARs) may become the most important step in their development. Different requirements for the reliability and predictability of QSAR models have been described in the literature. Despite these formal recommendations there are few practical rules as to when to cease adding variables to a QSAR (i.e., what ...

Dataset
Schultz, T.W.; Seward-Nagel, J.; Foster, K.A.; Tucker, V.A. Population Growth Impairment of Aliphatic Alcohols to Tetrahymena. Environ. Toxicol. 2004, 19, 1, 1–10.

Published: Villu Ruusmann (2012-05-23)

Abstract: The toxicity of a series of 120 aliphatic alcohols was evaluated using the Tetrahymena pyriformis population growth impairment assay. For tertiary propargylic alcohols; primary, secondary, and tertiary homopropargylic alcohols; allylic alcohols; and saturated alcohols, a statistically robust structure-activity model was developed for toxicity data [log ...

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
Schultz, T.W.; Lin, D.T.; Wesley, S.K. QSARs for monosubstituted phenols and the polar narcosis mechanism of toxicity. Quality Assur. Good Pract. Regul. Law 1992, 1, 2, 132–143.

Published: Villu Ruusmann (2012-05-23)

Abstract: Eighty 2-, 3-, and 4-position monosubstituted phenols representing various substituents were evaluated for relative toxicity. log IGC50(-1). with a short-term static protocol in the Tetrahymena population growth inhibition bioassay. Quantitative structure-activity relationships (QSAR) were examined using the 1-octanol/water partition coefficient (log Kow ) and ...

Regression
Schultz, T.W.; Sinks, G.D.; Bearden, A.P. QSAR in Aquatic Toxicology: A Mechanism of Action Approach Comparing Toxic Potency to Pimephales promelas, Tetrahymena pyriformis, and Vibrio fisheri. In Comparative QSAR; Devillers, J., Ed.; Taylor & Francis; 1998.

Published: Villu Ruusmann (2012-05-23)

Abstract: Hydrophobic- and electrophilic-dependent structure-toxicity relationships were developed and compared for several mechanisms of toxic action. Potency data included values from the 96-h Pimephales promelas mortality assay, the 40-h Tetrahymena pyriformis population growth inhibition assay, and the 15-min Vibrio fischeri luminescence inhibition assay. In addition ...

Regression
Bajot, F.; Cronin, M.T.D.; Roberts, D.W.; Schultz, T.W. Reactivity and aquatic toxicity of aromatic compounds transformable to quinone-type Michael acceptors. SAR QSAR Environ. Res. 2011, 1, 2, 51–65.

Published: Villu Ruusmann (2012-05-23)

Abstract: Reactive toxicity encompasses important endpoints such as skin and respiratory sensitization, hepatotoxicity and elevated acute aquatic toxicity. These adverse effects are initiated by, among others, electrophilic chemicals and those transformed into electrophiles; i.e. non-reactive chemicals activated into reactive electrophilic species by either a biotransformation ...

Dataset
Schultz, T.W.; Sparfkin, C.L.; Aptula, A.O. Reactivity-based toxicity modelling of five-membered heterocyclic compounds: Application to Tetrahymena pyriformis. SAR QSAR Environ. Res. 2010, 7, 8, 681–691.

Published: Villu Ruusmann (2012-05-23)

Abstract: A diverse set of 57 heterocyclic organic chemicals, consisting of a five-membered unsaturated ring of four carbon atoms and one oxygen (furans), or sulfur (thiophenes), or nitrogen (pyrroles) were evaluated for reactivity with thiol and acute aquatic toxicity assays using glutathione (GSH) as a model nucleophile and the ciliate Tetrahymena pyriformis, respectively. ...

Regression
Ellison, C.M.; Cronin, M.T.D.; Madden, J.C.; Schultz, T.W. Definition of the structural domain of the baseline non-polar narcosis model for Tetrahymena pyriformis. SAR QSAR Environ. Res. 2008, 19, 7-8, 751–783.

Published: Villu Ruusmann, Geven Piir (2012-05-23)

Abstract: The aim of this work was to develop a high-quality 1-octanol/water partition coefficient-dependent (log P) baseline quantitative structure-activity relationship (QSAR) for the toxicity (log IGC(50)(-1)) of classic non-polar narcotics to Tetrahymena pyriformis, and subsequently use this model to define the domain of applicability for baseline narcosis. The ...

Regression QMRF
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
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
Bearden, A.P.; Schultz, T.W. Comparison of Tetrahymena and Pimephales Toxicity Based on Mechanism of Action. SAR QSAR Environ. Res. 1998, 9, 3-4, 127–153.

Published: Villu Ruusmann (2012-05-23)

Abstract: The toxicity data of 256 chemicals tested in both the 96-h Pimephales promelas mortality assay and the 2-d Tetrahymena pyriformis growth inhibition assay were evaluated using quantitative structure-activity relationships (QSARs). Each chemical was a priori assigned a mode of action of either narcoses or soft electrophilicity. Narcoses were separated into ...

EcoTox Regression