| 多溴联苯醚定量结构-性质关系的分子表面静电势应用研究 |
| 摘要点击 2578 全文点击 1277 投稿时间：2007-03-31 修订日期：2007-06-19 |
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| 中文关键词 多溴联苯醚 分子表面静电势 从头算 定量结构-性质关系 |
| 英文关键词 polybrominated diphenyl ethers (PBDEs) molecular electrostatic potential ab initio QSPR |
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| 中文摘要 |
| 对持久性有机污染物多溴联苯醚（PBDEs）209个分子进行HF/6-31G*水平上的结构优化，并在优化结构基础上进行了分子静电势及其导出参数的计算.应用多元线性回归方法对PBDEs的色谱保留时间(RRT)、正辛醇/空气分配系数(lgKOA)和298 K超冷流体蒸气压(lg pL) 3种理化性质与分子结构参数进行了关联.结果表明，分子表面静电势参数结合苯环上溴原子取代个数比结合分子体积，可以更好地表达PBDEs的理化性质与其分子结构间的定量关系，所建立的3个QSPR模型的交叉验证相关系数（R<.i>cv）分别为0.981 9、 0.991 1和0.996 3，标准偏差（SD）分别为0.042 4、 0.138 4和0.102 0，说明3个模型均具有较强的稳健性和预测能力，同时也证明了分子静电势参数在PBDE类化合物的QSPR研究中的适用性. |
| 英文摘要 |
| Geometrical optimization and electrostatic potential calculations were performed at the HF/6-31G* level for all 209 polybrominated diphenyl ethers (PBDEs), which are a group of persistent organic pollutants. Linear relationships between gas-chromatographic relative retention time (RRT), n-octanol / air partition coefficient (lgKOA) and 298 K supercooled liquid vapour pressures (lg pL) of PBDEs and theoretical descriptors of molecular structure were established by multiple regression method. The result shows that the parameters derived from electrostatic potential, together with the number of the bromine atoms on the two phenyl rings, can be preferably used to express the quantitative structure-property relationships of PBDEs. The leave-one-out cross-validate coefficients (Rcv) are 0.981 9, 0.991 1 and 0.996 3, and standard deviations (SD) are 0.042 4, 0.138 4 and 0.102 0, respectively, for these three models. This reveals that all these models have high predictive capabilities. The molecular electrostatic potentials are proved to have the general applicability in QSPR model of PBDE congeners. |
