Bearden, A.P.; Schultz, T.W. Structure-Activity Relationships for Pimephales and Tetrahymena: a Mechanism of Action Approach. Environ. Toxicol. Chem. 1997, 16, 6, 1311–1317.

QsarDB Repository

Bearden, A.P.; Schultz, T.W. Structure-Activity Relationships for Pimephales and Tetrahymena: a Mechanism of Action Approach. Environ. Toxicol. Chem. 1997, 16, 6, 1311–1317.

QDB archive DOI: 10.15152/QDB.41   DOWNLOAD

QsarDB content

Property pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [log(L/mmol)]

2: Nonpolar narcosis

Regression model (regression)

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Trainingtraining120.8590.306
4: Polar narcosis

Regression model (regression)

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Trainingtraining390.8880.304
6: Polar narcosis (phenols)

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Trainingtraining250.9310.213
8: Polar narcosis (anilines)

Regression model (regression)

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Trainingtraining140.8900.367
10: Weak acid respiratory uncoupling

Regression model (regression)

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Trainingtraining140.7540.460
12: Soft electrophilicity

Regression model (regression)

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Trainingtraining170.1960.995
14: Proelectrophilicity

Regression model (regression)

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Trainingtraining110.0630.964
17: Nonpolar narcosis (phenols)

Regression model (regression)

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R2

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Trainingtraining250.9240.233
20: Soft electrophilicity

Regression model (regression)

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Trainingtraining170.7610.543
22: Proelectrophilicity

Regression model (regression)

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Trainingtraining110.8360.403

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

1: Nonpolar narcosis

Regression model (regression)

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Trainingtraining100.4500.485
3: Polar narcosis

Regression model (regression)

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Trainingtraining380.3870.685
5: Polar narcosis (phenols)

Regression model (regression)

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Trainingtraining250.3800.710
7: Polar narcosis (anilines)

Regression model (regression)

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Trainingtraining130.6980.453
9: Weak acid respiratory uncoupling

Regression model (regression)

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Trainingtraining130.6910.450
11: Soft electrophilicity

Regression model (regression)

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Trainingtraining170.3010.668
13: Proelectrophilicity

Regression model (regression)

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Trainingtraining110.5680.529
15: Nonpolar narcosis

Regression model (regression)

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Trainingtraining380.3890.672
16: Nonpolar narcosis (phenols)

Regression model (regression)

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R2

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Trainingtraining250.3810.715
18: Weak acid respiratory uncoupling

Regression model (regression)

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Trainingtraining60.9110.199
19: Soft electrophilicity

Regression model (regression)

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R2

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Trainingtraining170.6700.461
21: Proelectrophilicity

Regression model (regression)

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Trainingtraining110.7150.429

Property MOA: Mode of action

Citing

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

  • Ruusmann, V. Data for: Structure-Activity Relationships for Pimephales and Tetrahymena: a Mechanism of Action Approach. QsarDB repository, QDB.41. 2012. http://dx.doi.org/10.15152/QDB.41

  • Bearden, A. P.; Schultz, T. W. Structure-Activity Relationships for Pimephales and Tetrahymena: a Mechanism of Action Approach. Environ. Toxicol. Chem. 1997, 16, 1311–1317. http://dx.doi.org/10.1002/etc.5620160629

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dc.date.accessioned2012-05-23T15:49:03Z
dc.date.available2012-05-23T15:49:03Z
dc.date.issued2012-05-23
dc.identifier.urihttp://hdl.handle.net/10967/41
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.41
dc.description.abstractThe toxicity data of 74 chemicals tested in both the 96-h fathead minnow (Pimephales promelas) mortality assay and the 2-d Tetrahymena pyriformis (a protozoan) growth inhibition assay were evaluated using quantitative structure-activity relationships (QSARs). Each chemical was a priori assigned a mechanism of acute toxic action from either nonpolar narcosis, polar narcosis, weak acid respiratory uncoupling, soft electrophilicity, or proelectrophilicity. The polar narcotics were further split into a phenol group and an aniline group. The relationship between bioreactivity and the importance of penetration to the site of action in both systems was studied. Bioreactivity showed a trend to be inversely proportional to the value of the hydrophobicity term. The data were examined to investigate how different molecular descriptors modeled the mechanisms of action. Models were produced for nonpolar narcotics and anilines for both species with the 1-octanol/water partition coefficient (log Kow) alone. Soft electrophiles were best predicted by the average acceptor superdelocalizability (Snav), whereas proelectrophiles were modeled by log Kow and S(n)av. The weak acid uncouplers modeled with either log Kow or log Kow plus the ionization constant (pKa) for Pimephales and Tetrahymena, respectively. Phenols yielded predictive models using a either a combination of log Kow with S(n)av or lowest unoccupied molecular orbital, for fathead minnow and protozoan, respectively.
dc.publisherVillu Ruusmann
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleBearden, A.P.; Schultz, T.W. Structure-Activity Relationships for Pimephales and Tetrahymena: a Mechanism of Action Approach. Environ. Toxicol. Chem. 1997, 16, 6, 1311–1317.
qdb.property.endpoint3. Ecotoxic effects 3.3. Acute toxicity to fish
qdb.property.endpoint6. Other (Acute toxicity to ciliate protozoa)
qdb.property.speciesPimephales promelas (Fathead minnow)
qdb.property.speciesTetrahymena pyriformis
qdb.descriptor.applicationMOPAC 6
bibtex.entryarticle
bibtex.entry.authorBearden, A. P.
bibtex.entry.authorSchultz, T. W.
bibtex.entry.doi10.1002/etc.5620160629
bibtex.entry.journalEnviron. Toxicol. Chem.
bibtex.entry.number6
bibtex.entry.pages1311–1317
bibtex.entry.titleStructure-Activity Relationships for Pimephales and Tetrahymena: a Mechanism of Action Approach
bibtex.entry.volume16
bibtex.entry.year1997
qdb.model.typeRegression model (regression)


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