| QSPR Study on Octanol/water Partition Coefficient （lgKow） of Substituted Naphthalin Compounds |
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| 引用本文： | ZENG Xiao-Lana,c WANG Zun-Yaob② ZHAI Zhi-Caib ZHU Jin-Jinb a.QSPR Study on Octanol/water Partition Coefficient （lgKow） of Substituted Naphthalin Compounds[J].结构化学,2007,26(3):281-286. |
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| 作者姓名： | ZENG Xiao-Lana c WANG Zun-Yaob② ZHAI Zhi-Caib ZHU Jin-Jinb a |
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| 作者单位： | ZENG Xiao-Lana，c WANG Zun-Yaob② ZHAI Zhi-Caib ZHU Jin-Jinb a (Department of Material and Chemical Engineering，Guilin Institute of Technology，Guilin，Guangxi 541004，China) b (School of Biological and Chemical Engineering，Jiaxing University，Jiaxing，Zhejiang 314001，China) c (Department of Chemistry and Chemical Engineering，Xinyang Normal University，Xinyang，Henan 464000，China) |
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| 摘 要： | Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient (lgKow),three-parameter (energy of the highest occupied molecular orbital (EHOMO),the most positive atomic net charges of molecule (q+) and molecular average polari-zability (α)) dependent equations were developed using structural parameters as theoretical des-criptors. Especially,lgKow dependent equation calculated at the HF/6-311G** level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors (VIF) and t-test methods and used to predict lgKow of eight designed compounds. Upon comparison,the predictive abilities of our work are all more advantageous than those calculated from molecular property calculator program.
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| 关 键 词： | 取代萘化合物 辛醇/水分配系数 QSPR方程 溶剂化能理论 密度函数理论 |
QSPR Study on Octanol/water Partition Coefficient (lgKow) of Substituted Naphthalin Compounds |
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| ZENG Xiao-Lan,WANG Zun-Yao,ZHAI Zhi-Cai,ZHU Jin-Jin.QSPR Study on Octanol/water Partition Coefficient (lgKow) of Substituted Naphthalin Compounds[J].Chinese Journal of Structural Chemistry,2007,26(3):281-286. |
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| Authors: | ZENG Xiao-Lan WANG Zun-Yao ZHAI Zhi-Cai ZHU Jin-Jin |
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| Institution: | 1. Department of Material and Chemical Engineering, Guilin Institute of Technology, Guilin, Guangxi 541004, China;Department of Chemistry and Chemical Engineering,Xinyang Normal University, Xinyang, Henan 464000, China
2. School of Biological and Chemical Engineering,Jiaxing University, Jiaxing, Zhejiang 314001, China |
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| Abstract: | |
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| Keywords: | substituted naphthalin compounds linear solvation energy theory Hartree-Fock density functional theory QSPR octanol/water partition coefficient (IgKow) Study QSPR Partition Coefficient water Compounds work property program comparison used predictive variance inflation factors level view correlation equations Especially dependent |
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