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.

QsarDB Repository

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

QsarDB content

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

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

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Trainingtraining200.7230.490
4: α,β-Unsaturated diesters

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Trainingtraining150.8600.445

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.

Metadata

Show simple item record

dc.date.accessioned2012-05-27T16:39:03Z
dc.date.available2012-05-27T16:39:03Z
dc.date.issued2012-05-27
dc.identifier.urihttp://hdl.handle.net/10967/91
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.91
dc.description.abstractThe 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.publisherVillu Ruusmann
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleJaworska, 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.endpoint6. Other (Acute toxicity to ciliate protozoa)
qdb.property.speciesTetrahymena pyriformis
qdb.descriptor.applicationClogP
qdb.descriptor.applicationMOPAC
bibtex.entryincollection
bibtex.entry.authorJaworska, J. S.
bibtex.entry.authorHunter, R. S.
bibtex.entry.authorGobble, J. R.
bibtex.entry.authorSchultz, T. W.
bibtex.entry.booktitleQuantitative Structure-Activity Relationships in Environmental Sciences
bibtex.entry.editorChen, F.
bibtex.entry.editorSchüürmann, G.
bibtex.entry.pages277–284
bibtex.entry.publisherSETAC Press
bibtex.entry.titleStructure-Activity Relationships for Diesters: Aquatic Toxicity to Tetrahymena
bibtex.entry.volume7
bibtex.entry.year1997
qdb.model.typeRegression model (regression)


Files in this item

NameDescriptionFormatSizeView
QSARES1997-C19.qdb.zipn/aapplication/zip6.049KbView/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show simple item record