| QSAR法研究取代苯酚的生物活性 |
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| 引用本文： | 秦正龙,冯长君.QSAR法研究取代苯酚的生物活性[J].环境科学与技术,2006,29(5):7-8,10. |
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| 作者姓名： | 秦正龙 冯长君 |
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| 作者单位： | 徐州师范大学化学系,徐州,221116 |
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| 基金项目： | 江苏省高校自然科学基金
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徐州师范大学校科研和教改项目 |
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| 摘 要： | 基于表征成键原子的生物活性特征值Ai构建取代苯酚的自相关拓扑指数tT,并以0T1、T为结构描述符,分别建立了取代苯酚诱发浮萍萎黄、对日本长腿蛙蝌蚪的QSAR模型:pC=-2.4591+0.51730T-6.3888×10-21T,r=0.9778;24h-LC50=2.1269+1.1013×10-20T+3.4552×10-41T2,r=0.9676.它们的估算结果均优于文献结果,用Jackknife法检验,以上模型具有总体稳健性。
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| 关 键 词： | 取代苯酚 生物活性 自相关拓扑指数 浮萍 日本长腿蛙蝌蚪 |
| 文章编号： | 1003-6504（2006）05-0007-03 |
| 收稿时间： | 2005-02-02 |
| 修稿时间： | 2005-02-022005-07-20 |
QSAR Study on Bioactivity of Substituted Phenols |
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| QIN Zheng-long,FENG Chang-jun.QSAR Study on Bioactivity of Substituted Phenols[J].Environmental Science and Technology,2006,29(5):7-8,10. |
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| Authors: | QIN Zheng-long FENG Chang-jun |
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| Abstract: | A novel autocorrelation topological index for substituted phenols was derived from a characteristic value of bioactivity for bonding atom. The regression equations between topological index and biological activity of substituted phenols to duckweed and Rana Japonica tadpole were proposed, with estimated results by QSAR model better than the relevant achievements of literatures. Furthermore, leave-one-out tests of Jackknifed method was used to examine the robustness of estimated models. |
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| Keywords: | substituted phenol bioactivity autocorrelation topological index duckweed Rana Japonica tadpole |
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