QSAR of acute toxicity of halogenated phenol to green fluorescent protein by using density functional theory.

A novel approach was established to predict toxicity of environmental pollutants by using green fluorescent protein (GFP) as bio-marker. In the approach, recombinant Escherichia coli was constructed to express GFP. The toxicity values (-lgEC (50)) of 14 halogenated phenols to recombinant E. coli with GFP gene were measured. And optimized calculation was carried out at B3LYP/6-31G* level using density functional theory method. Based on the MTLSER model, the obtained parameters were taken as theoretical descriptors to establish the novel QSAR model for predicting -lgEC (50) (R (2) = 0.922). The model includes two variables (standard entropy (S (θ)) and the most negative atomic net charges of the molecule (q (-))). The results of cross-validation test (q (2) = 0.868) indicate the model of this study has optimum stability, which shows that it is feasible to predict to toxicity of chemistry utilizing recombinant E. coli with GFP gene.