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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.

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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.

QDB archive DOI: 10.15152/QDB.91   DOWNLOAD

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Property pIGC50: 2-day Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

2: Saturated and non-α,β-unsaturated diesters

Regression model (regression)

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Name Type n

R2

σ

Training training 20 0.723 0.490
4: α,β-Unsaturated diesters

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 15 0.860 0.445

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Ruusmann, V. Data for: Structure-Activity Relationships for Diesters: Aquatic Toxicity to Tetrahymena. QsarDB repository, QDB.91. 2012. http://dx.doi.org/10.15152/QDB.91

  • 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.

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dc.date.accessioned 2012-05-27T16:39:03Z
dc.date.available 2012-05-27T16:39:03Z
dc.date.issued 2012-05-27
dc.identifier.uri http://hdl.handle.net/10967/91
dc.identifier.uri http://dx.doi.org/10.15152/QDB.91
dc.description.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 believed to act by way of a narcotic-type mechanism. A hydrophobicity, log 1-octanol/water partition coefficient (log Kow) dependent structure-activity relationship. different from the relationship for baseline toxicity, was developed (log IGC50(-1) = 0.61 (log Kow) -1.25; n = 20, r2 = 0.892, s = 0.310, F = 148, Pr > F = 0.0001) for the saturated and non-α,β-unsaturated diesters. While the specific molecular mechanism is not always clear, the more toxic (α,β-unsaturated diesters are believed to act as soft electrophiles. An average acceptor superdelocalizability (S(n)(av)) dependent structure-activity relationship was developed (log IGC50(-1) = 98.72 (S(n)(av)) -23.79; n = 15, r2 = 0.861, s = 0.462, F = 80, Pr > F = 0.0001) for the (α,β-unsaturated diesters. Efforts to model the toxic potency of all tested diesters using log Kow and S(n)(av) as descriptors failed.
dc.publisher Villu Ruusmann
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.title 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.
qdb.property.endpoint 6. Other (Acute toxicity to ciliate protozoa)
qdb.property.species Tetrahymena pyriformis
qdb.descriptor.application ClogP
qdb.descriptor.application MOPAC
bibtex.entry incollection
bibtex.entry.author Jaworska, J. S.
bibtex.entry.author Hunter, R. S.
bibtex.entry.author Gobble, J. R.
bibtex.entry.author Schultz, T. W.
bibtex.entry.booktitle Quantitative Structure-Activity Relationships in Environmental Sciences
bibtex.entry.editor Chen, F.
bibtex.entry.editor Schüürmann, G.
bibtex.entry.pages 277–284
bibtex.entry.publisher SETAC Press
bibtex.entry.title Structure-Activity Relationships for Diesters: Aquatic Toxicity to Tetrahymena
bibtex.entry.volume 7
bibtex.entry.year 1997
qdb.model.type Regression model (regression)


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