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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.

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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.

QDB archive DOI: 10.15152/QDB.75   DOWNLOAD

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Property IGC50: 40-h Tetrahymena toxicity as IGC50 [mmol/L]

Compounds: 27 | Models: 0 | Predictions: 0

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dc.date.accessioned 2012-05-23T16:08:06Z
dc.date.available 2012-05-23T16:08:06Z
dc.date.issued 2012-05-23
dc.identifier.uri http://hdl.handle.net/10967/75
dc.identifier.uri http://dx.doi.org/10.15152/QDB.75
dc.description.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 > Cl > F. Further comparisons disclose alpha-halo-carbonyl compounds to be more reactive than non-alpha-halo-carbonyl compounds; in addition, the reactivity is reduced when the number of C atoms between the carbonyl and halogen is greater than one. Comparing reactivity among alpha-halo-carbonyl-containing compounds with different beta-alkyl groups shows the greater the size of the beta-alkyl group the lesser the reactivity. A comparison of reactivity data for 2-bromoacetyl-containing compounds of differing dimensions reveals little difference in reactivity. Regression analysis demonstrates a linear relationship between toxicity and thiol reactivity: log (IGC(50)(-1)) = 0.848 log (EC(50)(-1)) + 1.40; n=19, s=0.250, r2=0.926, r2(pred)=0.905, F=199, Pr > F=0.0001.
dc.publisher Villu Ruusmann
dc.title 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.
qdb.property.endpoint 6. Other (Acute toxicity to ciliate protozoa)
qdb.property.species Tetrahymena pyriformis
bibtex.entry article
bibtex.entry.author Schultz, T. W.
bibtex.entry.author Ralston, K. E.
bibtex.entry.author Roberts, D. W.
bibtex.entry.author Veith, G. D.
bibtex.entry.author Aptula, A. O.
bibtex.entry.doi 10.1080/10629360601033424
bibtex.entry.journal SAR QSAR Environ. Res.
bibtex.entry.number 1-2
bibtex.entry.pages 21–29
bibtex.entry.title Structure-activity relationships for abiotic thiol reactivity and aquatic toxicity of halo-substituted carbonyl compounds
bibtex.entry.volume 18
bibtex.entry.year 2007


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