Chromatographic retention–activity relationships for prediction of the toxicity pH-dependence of phenols

Abstract

An investigation of the use of the chromatographic retention (log k) as an in vitro approach for modeling the pH-dependence of the toxicity to Guppy of phenols is developed. A data set of 19 phenols with available experimental toxicity–pH data was used. The importance of the mechanism of toxic action (MOA) of phenols was studied. log k data at three pH values were used for the phenols classification and two groups or ‘MODEs’ were identified. For one ‘MODE’ a quantitative retention–activity relationship (QRAR) model was calculated. Finally, the model was used to assess the toxicity to Guppy of phenols at different pH values. The results of this investigation suggest that chromatographic retention data allows fish toxicity modeling, in the 5.5–8 pH range of interest.