Chinese Science Bulletin

, Volume 51, Issue 22, pp 2717–2723 | Cite as

Quantitative structure-activity relationship and prediction of mixture toxicity of alkanols

  • Wang Bin 
  • Yu Gang Email author
  • Zhang Zulin 
  • Hu Hongying 
  • Wang Liansheng 


Alkanols, which are narcotic compounds, were studied. The acute toxicities (15min-EC 50) of 15 alkanols, which have a large span of hydrophobicity, to Photobacterium phosphoreum were measured. Quantitative structure-activity relationship (QSAR) analysis of single toxicity of alkanols was conducted by using octanol-water partition coefficient (logK ow). The polynomial expression was used instead of linear equation to develop QSAR model, and a QSAR model with a good predictive potential was achieved. Furthermore, the mixture toxicity of alkanols was studied. In order to predict joint toxicity of mixtures that contain very hydrophobic alkanols, the adjustment of octanol-water partition coefficient was performed, considering the influence of volume effect. And equivalent octanol-water partition coefficient was introduced. The QSAR model of mixture toxicity was developed by using equivalent mixture octanol-water partition coefficient. The result showed that even a linear model could predict mixture toxicity well by using equivalent mixture octanol-water partition coefficient.


alkanol Photobacterium phosphoreum QSAR mixture toxicity equivalent octanol-water partition coefficient 


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Copyright information

© Science in China Press 2006

Authors and Affiliations

  • Wang Bin 
    • 1
  • Yu Gang 
    • 1
    Email author
  • Zhang Zulin 
    • 1
  • Hu Hongying 
    • 1
  • Wang Liansheng 
    • 2
  1. 1.Department of Environmental Science and Engineering, POPs Research CentreTsinghua UniversityBeijingChina
  2. 2.State Key Laboratory of Pollution Control and Resource Reuse, School of EnvironmentNanjing UniversityNanjingChina

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