| Autor: |
T. Wayne Schultz, Judith C. Duffy, Gerrit Schüürmann, Shaqil H. Chaudary, Tatiana I. Netzeva, Mark T. D. Cronin, Aynur O. Aptula |
| Rok vydání: |
2003 |
| Předmět: |
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| Zdroj: |
QSAR & Combinatorial Science. 22:575-582 |
| ISSN: |
1611-020X |
| DOI: |
10.1002/qsar.200330816 |
| Popis: |
The aim of this study was to develop quantitative structure-activity relationships for the toxicity to Tetrahymena pyriformis of 30 substituted poly-hydroxylated benzenes. Physico-chemical descriptors for the expression of free radical formation, associated with the OH moiety on the aromatic ring, were calculated. These included one-electron equilibrium constants that did and did not account for the oxidation of an OH-group, homolytic bond dissociation energy (BDE), electronegativity (EN) and absolute hardness (AH), in addition to the distribution coefficient (log D) as a measure of hydrophobicity. The reactivity descriptors were calculated using the semi-empirical AM1 Hamiltonian in the MOPAC molecular orbital software. Statistically significant two-parameter QSARs for toxicity were obtained by combination of log D with either BDE or AH. The QSARs suggested that toxicity is associated with hydrophobicity and the probability of radical formation. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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