Abstract
AbstractThe 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.
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