| Quantitative Correlation of Chromatographic Retention and Acute Toxicity for Alkyl（1- phenylsulfonyl） Cycloalkane Carboxylates and Their Structural Parameters by DFT |
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| 引用本文： | WANG Zun-Yaoa,b HAN Xiang-Yun b WANG Lian-Sheng a a (School of the Environment,Nanjing University,Jiangsu 210093,China) b(School of Chemical and Biological Engineering,Yancheng Institute of Technology,Jiangsu 224003,China). Quantitative Correlation of Chromatographic Retention and Acute Toxicity for Alkyl（1- phenylsulfonyl） Cycloalkane Carboxylates and Their Structural Parameters by DFT[J]. 结构化学, 2005, 24(7): 851-858 |
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| 作者姓名： | WANG Zun-Yaoa b HAN Xiang-Yun b WANG Lian-Sheng a a (School of the Environment Nanjing University Jiangsu 210093 China) b(School of Chemical and Biological Engineering Yancheng Institute of Technology Jiangsu 224003 China) |
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| 作者单位： | [1]SchooloftheEnvironment,NanjingUniversity,Jiangsu210093,China／／SchoolofChemicalandBiologicalEngineering,YanchengInstituteofTechnology,Jiangsu224003,China [2]SchooloftheEnvironment,NanjingUniversity,Jiangsu210093,China [3]SchoolofChemicalandBiologicalEngineering,YanchengInstituteofTechnology,Jiangsu224003,China |
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| 基金项目： | This work was financially supported by the National Basic Research Program of China (2003CB415002), the China Postdoctoral Science Foundation (No. 2003033486) and the Natural Science Research Fund of University in Jiangsu (04KJB150149) |
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| 摘 要： | 1 INTRODUCTION Quantitative structure-activity relationship (QSAR)is one of the necessary methods that could be emp- loyed to evaluate the hazards of organic chemicals. QSAR equation could be applied to predict the biological activity of unknown compounds, espe- cially for initial screening and evaluation of toxic compounds[1]. Moreover, the quantitative relation- ship between molecular structure and chromatogra- phic retention (capacity factor lgKW) could also bedeveloped to explain …
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| 关 键 词： | 色谱保留 急性毒性 发光细菌 密度泛函理论 构效关系 结构-性质相关性 线性溶剂能量原理 烷基 （1-苯磺酰）环烷羧化物 二维傅里叶变换 |
Quantitative Correlation of Chromatographic Retention and Acute Toxicity for Alkyl(1-phenylsulfonyl) Cycloalkane Carboxylates and Their Structural Parameters by DFT |
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| Wang Zun-Yao,HAN Xiang-yun,WANG Lian-Sheng. Quantitative Correlation of Chromatographic Retention and Acute Toxicity for Alkyl(1-phenylsulfonyl) Cycloalkane Carboxylates and Their Structural Parameters by DFT[J]. Chinese Journal of Structural Chemistry, 2005, 24(7): 851-858 |
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| Authors: | Wang Zun-Yao HAN Xiang-yun WANG Lian-Sheng |
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| Abstract: | |
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| Keywords: | chromatographic retention acute toxicity photobacterium density functional theory method linear solvation energy theory quantitative structure-property relationship (QSPR) quantitative structure-activity relationships (QSAR) |
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