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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.

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We gratefully acknowledge Prof. Liu Xiao Ming, for revising the manuscript. This work was supported by the National Natural Science Foundation of China (No. 31100053) and the general science and technology project of Jiaxing (No. 2011AY1034).

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Correspondence to H. X. Liu.

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Liu, X.X., Li, J.Y., Yu, J.X. et al. QSAR of Acute Toxicity of Halogenated Phenol to Green Fluorescent Protein by Using Density Functional Theory. Bull Environ Contam Toxicol 89, 950–954 (2012).

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  • Quantitative structure–activity relationship (QSAR)
  • Toxicity (−lgEC 50)
  • Green fluorescent protein (GFP)
  • Halogenated phenol
  • Density functional theory (DFT)