| 用形状指数研究苯酚类化合物对大型蚤的急性毒性 |
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| 引用本文： | 唐自强,冯长君.用形状指数研究苯酚类化合物对大型蚤的急性毒性[J].武汉大学学报(理学版),2006,52(6):685-689. |
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| 作者姓名： | 唐自强 冯长君 |
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| 作者单位： | 1. 徐州教育学院,化学系,江苏,徐州,221006
2. 徐州师范大学,化学系,江苏,徐州,221116 |
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| 基金项目： | 江苏省高校自然科学基金;徐州师范大学校科研和教改项目 |
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| 摘 要： | 基于分子拓扑理论，计算了18种取代苯酚的Kier分子形状拓扑指数（^mK）．利用最小二乘法建立了不同pH值下11种取代苯酚对大型蚤急性毒性（pIC50）的QSAR模型，其相关系数（R^2）依次为：0．963（pH=6．0），0．966（pH=7．8），0.846（pH=9．0）．这些模型的计算值与其实验值基本吻合．通过留一法检验及对其余7种取代苯酚类化合物的pIC50值进行预测，结果表明该模型具有良好的稳健性和预测能力．
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| 关 键 词： | 取代苯酚 大型蚤 急性毒性 分子形状拓扑指数 定量构效关系 |
| 文章编号： | 1671-8836(2006)06-0685-05 |
| 修稿时间： | 2006年6月30日 |
Acute Toxicity of Substituted Phenols to Daphnia Magna Strausat Different pH Values by Kier's Shape Index |
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| TANG Ziqiang,FENG Changjun.Acute Toxicity of Substituted Phenols to Daphnia Magna Strausat Different pH Values by Kier''''s Shape Index[J].JOurnal of Wuhan University:Natural Science Edition,2006,52(6):685-689. |
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| Authors: | TANG Ziqiang FENG Changjun |
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| Abstract: | Based on the molecular topological theory,Kier's shape index(~(m)K) of 18 substituted phenols are calculated in this paper.By least squares method,quantitative structure-activity relationships(QSAR) between the acute toxicity(pIC_(50)) and ~(1)K,~(2)K of 11 substituted phenols to Daphnia Magna Straus at different pH values are set up,The correlation coefficients of these models are 0.963(pH=6.0),0.966(pH=7.8) and 0.846(pH=9.0),respectively.The calculated values form these models agree with experimental values well.The cross-validation by using the more general leave-one-out method demonstrates the final models to be highly statistically reliable.The result of predicting for the acute toxicity(pIC_(50)) of others 7 substituted phenol compounds shows that these models have better predictability. |
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| Keywords: | substituted phenol Dahnia Magna acute toxicity Kier's shape index quantitative structure-activity relationships(QSAR) |
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