| 烷基苯磺酸盐急性毒性的QSAR研究 |
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| 引用本文： | 秦正龙.烷基苯磺酸盐急性毒性的QSAR研究[J].徐州师范大学学报(自然科学版),2011(3):66-68. |
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| 作者姓名： | 秦正龙 |
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| 作者单位： | 徐州师范大学化学化工学院; |
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| 基金项目： | 江苏省高校自然科学基金资助项目(08KJD610003) |
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| 摘 要： | 以均阶指数(I),Wiener指数(W)和极性指数(P)作为烷基苯磺酸盐的分子结构描述符,并用I,W,P与烷基苯磺酸盐对蓝鳃鱼的急性毒性(lg LD50)进行关联,所得方程的相关系数为0.999 9,计算值与实验值很好地吻合,平均误差仅为0.007,结果明显优于文献方法.
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| 关 键 词： | 烷基苯磺酸盐 分子拓扑指数 急性毒性 相关性 |
QSAR study on acute toxicity of alkylbenzene sulfonate |
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| Qin Zhenglong.QSAR study on acute toxicity of alkylbenzene sulfonate[J].Journal of Xuzhou Normal University(Natural Science Edition),2011(3):66-68. |
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| Authors: | Qin Zhenglong |
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| Institution: | Qin Zhenglong(School of Chemistry & Chemical Engineering,Xuzhou Normal University,Xuzhou 221116,Jiangsu,China) |
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| Abstract: | The average valence connectivity index(I),Wiener index(W) and polarity index(P) are adopted to describe the molecular structure of alkylbenzene sulfonate.And a quantitative relationship model between the acute toxicity(lg LD50) and the molecular structure index of alkylbenzene sulfonate is established by the multiple regression method.The correlation coefficient is 0.999 9.The absolute average deviation between calculated values and experimental data is 0.007,and the estimated results are all better than th... |
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| Keywords: | alkylbenzene sulfonate molecular topological index acute toxicity correlativity |
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