| MEDV—13 for QSRR of 62 Polychlorinated Naphthalenes |
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| 引用本文： | ShuShenLIU ChunShengYIN 等.MEDV—13 for QSRR of 62 Polychlorinated Naphthalenes[J].中国化学快报,2002,13(8):791-794. |
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| 作者姓名： | ShuShenLIU ChunShengYIN |
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| 作者单位： | DepartmentofEnvironmentalScience＆Engineering,NanjingUniversity,Nanjing210093 |
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| 基金项目： | We are especially grateful to the China Postdoctoral Science Foundation and the National High Technology Project of China (No. 2001AA640601) for their financial supports. |
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| 摘 要： | A molecular electronegativity distance vector based on 13 atomic types (MEDV-13) is used to describe the structures of 62 polychlorinated naphthalene (PCN) congeners and related to the gas chromatographic relative retention indices (RIs) of PCNs. Using multiple linear regression,a 4-variable quantitative structure-retention relationship (QSRR) with the correlation coefficient of estimations(r) being 0.9912 and the root mean square error of estimations (RMSEE) being 31.4 and the correlation coefficient of prediction (q) and the root mean square error of predictions (RMSEP) in the leave-one-out procedure are 0.9898 and 33.76,respectively.
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| 关 键 词： | 多氯三苯 萘球 卫生球 分子负电性距离向量 |
MEDV-13 for QSRR of 62 Polychlorinated Naphthalenes |
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| Shu Shen LIU,Chun Sheng YIN,Lian Sheng WANG.MEDV-13 for QSRR of 62 Polychlorinated Naphthalenes[J].Chinese Chemical Letters,2002,13(8):791-794. |
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| Authors: | Shu Shen LIU Chun Sheng YIN Lian Sheng WANG |
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| Abstract: | A molecular electronegativity distance vector based on 13 atomic types (MEDV-13) is used to describe the structures of 62 polychlorinated naphthalene (PCN) congeners and related to the gas chromatographic relative retention indices (RIs) of PCNs. Using multiple linear regression, a 4-variable quantitative structure-retention relationship (QSRR) with the correlation coefficient of estimations (r) being 0.9912 and the root mean square error of estimations (RMSEE) being 31.4 and the correlation coefficient of predictions (q) and the root mean square error of predictions (RMSEP) in the leave-one-out procedure are 0.9898 and 33.76, respectively. |
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| Keywords: | Molecular electronegativity distance vector (MEDV) polychlorinated naphthalene (PCN) gas chromatographic relative retention indice (RI) multiple linear regression (MLR) |
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