| 预测取代芳烃生物降解性的分子形状及连接性模型 |
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| 引用本文： | 关丽娜,朱南,周军,冯长君.预测取代芳烃生物降解性的分子形状及连接性模型[J].吉首大学学报(自然科学版),2008,29(1):95-100. |
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| 作者姓名： | 关丽娜 朱南 周军 冯长君 |
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| 作者单位： | (徐州师范大学化学系，江苏 徐州 221116) |
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| 基金项目： | 国家重点联合实验室开放基金
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徐州师范大学校科研和教改项目
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徐州师范大学学生科研立项课题资助项目 |
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| 摘 要： | 应用分子连接性指数（mXvt）及分子形状指数（mK）分析影响42种取代芳烃在活性污泥中的生化需氧量(BOD)，建构了一个5变量的QSBR模型，其可决系数(R)为0.482，估算标准误差为10.706，具有良好的稳健性与预测能力.该模型比片段常数模型(R=0.223)及文献3]的人工神经网络(ANN)模型(R=0.427)更为精确.
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| 关 键 词： | 取代芳烃 生化需氧量 连接性指数 分子形状指数 定量结构-生物降解性模型 |
| 文章编号： | 1007-2985(2008)01-0095-06 |
| 修稿时间： | 2007年11月16 |
Molecular Shape and Connectivity Models for Predicting Biodegradability of Substituted Aromatic Compounds |
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| GUAN Li-na,ZHU Nan,ZHOU Jun,FENG Chang-jun.Molecular Shape and Connectivity Models for Predicting Biodegradability of Substituted Aromatic Compounds[J].Journal of Jishou University(Natural Science Edition),2008,29(1):95-100. |
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| Authors: | GUAN Li-na ZHU Nan ZHOU Jun FENG Chang-jun |
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| Institution: | (School of Chemistry and Chemical Engineering,Xuzhou Normal University, Xuzhou 221116,Jiangsu China) |
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| Abstract: | Five variables quantitative structure-biodegradability relationship (QSBR) model was established applying Kier’s molecular connectivity indices (mXvt) and shape indices(mK) simulation analysis of the biochemical oxygen demand (BOD) of 42 substituted aromatic compounds with (by) activated sludge.The model determined that coefficient(R) is 0.482,and standard deviation is 10.706,which possessed robustness and predictability.The model was superior to fragment constant model (R=0.223) and the neural network approach (R=0.427) of literature 3]. |
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| Keywords: | substituted aromatic compounds biochemical oxygen demand (BOD) molecular connectivity indices molecular shape indices quantitative structure-biodegradability relationship (QSBR) model |
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