| Quantitative structure-activity relationship and prediction of mixture toxicity of alkanols |
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| 引用本文： | WANG Bin YU Gang ZHANG Zulin HU Hongying WANG Liansheng. Quantitative structure-activity relationship and prediction of mixture toxicity of alkanols[J]. 科学通报(英文版), 2006, 51(22): 2717-2723. DOI: 10.1007/s11434-006-2168-z |
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| 作者姓名： | WANG Bin YU Gang ZHANG Zulin HU Hongying WANG Liansheng |
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| 作者单位： | [1]Department of Environmental Science and Engineering, POPs Re- search Centre, Tsinghua University, Beijing 100084, China [2]State Key Laboratory of Pollution Control and Resource Reuse,School of Environment, Nanjing University, Nanjing 210093, China |
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| 基金项目： | This work was supported by the National Basic Research Program （973） of China （Grant No. 2003CB415007）, and Youth Foundation of National High-Tech Research and Development Plan （863） of China （Grant No.2004AA649140）. |
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| 摘 要： | Alkanols, which are narcotic compounds, were studied. The acute toxicities (15min-EC50) 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 (logKow). 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.
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| 关 键 词： | 烷醇 QSAR 混合毒性 等效辛醇-水划分系数 疏水性 |
| 收稿时间： | 2006-03-10 |
| 修稿时间： | 2006-03-102006-06-12 |
Quantitative structure-activity relationship and prediction of mixture toxicity of alkanols |
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| Bin Wang,Gang Yu,Zulin Zhang,Hongying Hu,Liansheng Wang. Quantitative structure-activity relationship and prediction of mixture toxicity of alkanols[J]. Chinese science bulletin, 2006, 51(22): 2717-2723. DOI: 10.1007/s11434-006-2168-z |
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| Authors: | Bin Wang Gang Yu Zulin Zhang Hongying Hu Liansheng Wang |
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| Affiliation: | (1) Department of Environmental Science and Engineering, POPs Research Centre, Tsinghua University, Beijing, 100084, China;(2) State Key Laboratory of Pollution Control and Resource Reuse, School of Environment, Nanjing University, Nanjing, 210093, China |
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| Abstract: | Alkanols, which are narcotic compounds, were studied. The acute toxicities (15min-EC50) 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 (logKow). 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. |
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| Keywords: | alkanol Photobactenum phosphoreum QSAR mixture toxicity equivalent octanol-water partition coefficient. |
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