QSAR models for predicting the toxicity of halogenated phenols to Tetrahymena

Halogenated phenols are industrial pollutants which may cause serious damage to the environment. In this work, a two-dimensional (2D) and two three-dimensional (3D) quantitative structure–activity relationship models for the toxicity prediction of halogenated phenols in Tetrahymena were developed. The structural factors that mainly influence toxicity were explored, agreeing with previously reported data. The results obtained with the 3D model were in agreement with those obtained with the 2D model. According to our findings, several new molecules with different predicted activities were designed.