Acute toxicity estimation by calculation--Tubifex assay and quantitative structure-activity relationships
| Autor: | Iveta Hanzlíková, Miloň Tichý, Zdeněk Roth, Marián Rucki |
|---|---|
| Rok vydání: | 2008 |
| Předmět: |
Octanol
Quantitative structure–activity relationship Chromatography biology Chemistry Stereochemistry Health Toxicology and Mutagenesis Chemical structure Quantitative Structure-Activity Relationship biology.organism_classification Tubifex Acute toxicity Partition coefficient chemistry.chemical_compound Tubifex tubifex Toxicity Tests Acute Environmental Chemistry Animals Oligochaeta EC50 |
| Zdroj: | Environmental toxicology and chemistry. 27(11) |
| ISSN: | 0730-7268 |
| Popis: | A quantitative structure-activity relationship (QSAR) model dependent on log P(n - octanol/water), or log P(OW), was developed with acute toxicity index EC50, the median effective concentration measured as inhibition of movement of the oligochaeta Tubifex tubifex with 3 min exposure, EC50(Tt) (mol/L): log EC50(Tt) = -0.809 (+/-0.035) log P(OW) - 0.495 (+/-0.060), n=82, r=0.931, r2=0.867, residual standard deviation of the estimate 0.315. A learning series for the QSAR model with the oligochaete contained alkanols, alkenols, and alkynols; saturated and unsaturated aldehydes; aniline and chlorinated anilines; phenol and chlorinated phenols; and esters. Three cross-validation procedures proved the robustness and stability of QSAR models with respect to the chemical structure of compounds tested within a series of compounds used in the learning series. Predictive ability was described by q2 .801 (cross-validated r2; predicted variation estimated with cross-validation) in LSO (leave-a structurally series-out) cross-validation. |
| Databáze: | OpenAIRE |
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