REPOSITORY ABOUT GUIDELINES CITING BLOG

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.

QsarDB Repository

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.

QDB archive DOI: 10.15152/QDB.92   DOWNLOAD

QsarDB content

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

1: All alkanones

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 33 0.967 0.228

Citing

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

Metadata

Show simple item record

dc.date.accessioned 2012-05-27T16:39:53Z
dc.date.available 2012-05-27T16:39:53Z
dc.date.issued 2012-05-27
dc.identifier.uri http://hdl.handle.net/10967/92
dc.identifier.uri http://dx.doi.org/10.15152/QDB.92
dc.description.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 found to be more toxic than corresponding alkenones. A high quality 1-octanol/water partition coefficient (log Kow) dependent structure-toxicity relationship, log IGC-1(50) = 0.86 (log Kow) - 2.27; r2 = 0.955, was developed for alkanones. This QSAR represented the nonpolar narcosis mechanism of toxic action. Toxicity of alkenones was predicted by the highest-occupied-molecular-orbital energy (HOMO), log IGC-1(50) = -3.474 (HOMO) -35.357; r2 = 0.897, and the difference between HOMO and the lowest-unoccupied-molecular-orbital energy (LUMO), log IGC-1(50) = -3.559 (HOMO-LUMO gap) - 36.106; r2 = 0.903. The alpha-beta unsaturated ketones are considered soft electrophiles. Moreover, the toxicity of the aliphatic alkanones and alkenones was predicted by log Kow and LUMO, log IGC-1(50) = 0.69 (log Kow) - 2.55 (LUMO) + 0.05; r2 = 0.852.
dc.publisher Villu Ruusmann
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.title 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.
qdb.property.endpoint 6. Other (Acute toxicity to ciliate protozoa)
qdb.property.species Tetrahymena pyriformis
qdb.descriptor.application MedChem 3.53
bibtex.entry article
bibtex.entry.author Schultz, T. W.
bibtex.entry.author Sinks, G. D.
bibtex.entry.author Hunter, R. S.
bibtex.entry.doi 10.1080/10629369508233991
bibtex.entry.journal SAR QSAR Environ. Res.
bibtex.entry.number 1
bibtex.entry.pages 27–36
bibtex.entry.title Structure-Toxicity Relationships For Alkanones and Alkenones
bibtex.entry.volume 3
bibtex.entry.year 1995
qdb.model.type Regression model (regression)


Files in this item

Name Description Format Size View
757080113.qdb.zip n/a application/zip 5.219Kb View/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show simple item record