Quantitative Structure-Toxicity Relationship for Predicting Acute Toxicity of Phenols

Phenols represent one of the most important classes of environmental chemicals. Most of them may cause serious public health and environmental problems. The present work is to develop an effective QSTR model for acute toxicity, a toxicological endpoint of Phenols. We calculated various descriptors and used linear regression way to select relevant parameters, and built a QSTR model. The model showed a good forecasting ability. Based on the descriptors, a further discussion was presented for the toxic mechanism.