Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (21): 2618-2626.DOI: 10.6023/A1101082B Previous Articles     Next Articles

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  1. (1华南理工大学环境科学与工程学院 工业聚集区污染控制与生态修复教育部重点实验室 广州 510006)
    (2广东省韶关市环境保护科学技术研究所 韶关 512026)
  • 投稿日期:2011-01-08 修回日期:2011-06-12 发布日期:2011-07-12
  • 通讯作者: 韦朝海
  • 基金资助:


An Analysis of the Toxicity of Nitroaromatic Compounds to Tetrahymena pyriformis Using the Quantitative Structure Activity Relationship Method

Chen Xueyong1,2 Wei Chaohai*,1 Deng Xiuqiong1 Xia Fang1 Yu Xubiao1   

  1. (1 Colleage of Environmental Science and Engineering, South China University of Technology, The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters of Ministry of Education, Guangzhou 510006)
    (2 Institute of Environmental Science and Technology of Shaoguan City, Shaoguan 512026)
  • Received:2011-01-08 Revised:2011-06-12 Published:2011-07-12

The toxicity of nitroaromatic compounds to Tetrahymena pyriformis was studied by quantitative structure activity relationship (QSAR). The partial least squares approach was empolyed to establish a quantitative model which included 19 quantum-chemical and physical-chemical parameters calculated from 42 nitroaromatic compounds based on the semi-empirical AM1 method, and included the toxicity data of Tetrahymena pyriformis and part of molecular structures reported in literatures. The reliability of the model was evaluated and compared with other reported models. The toxicity of nitroaromatic compounds was also analyzed. Results showed that the model had a good predictive capability (R2=0.946, =0.921, P=5.5×10-18, F=453.53, SD=0.171), indicating higher accuracy achieved as compared to other models. The parameters of ELUMO, a, , ET, MW, CSV and MR played important roles in the toxicity inhibition of nitroaromatic compounds, among which ELUMO, ET and △E had negative correlations with the toxicity, while a, , , △Hf, MW, CSV and MR had positive correlations with the toxicity. The difference in the contribution to the Tetrahymena pyriformis toxicity by ET and △Hf is possibly caused by different types of mechanisms responsible for their toxicity to the nitroaromatic compounds.

Key words: quantitative structure activity relationship (QSAR), partial least squares (PLS), nitroaromatic compounds, Tetrahymena pyriformis, toxicity mechanism