基于分子表面静电势参数对甲氧基高溴联苯醚的QSRR研究

QSRR study on Br_7-Br_9 methoxylated polybrominated diphenyl ethers using the electrostatic potentials on molecular surface

甲氧基高溴联苯醚是一类持久性有机污染物。基于有机化合物定量结构与色谱相对保留时间的关系,对25个甲氧基高溴联苯醚化合物进行了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表面静电势描述符的提取。应用统计软件对甲氧基高溴联苯醚化合物的色谱相对保留时间与分子表面静电势进行了多元线性回归(MLR)。结果表明,分子体积和常规量子化学参数结合分子表面静电势参数可以很好地表达甲氧基高溴联苯醚的色谱保留时间与其分子结构间的定量关系,所建立的QSRR模型具有较强的稳健性和预测能力,同时也证明了分子表面静电势参数在甲氧基高溴联苯醚化合物QSRR研究中的适用性。

The methoxylated polybrominated diphenyl ethers are a group of persistent organic pollutants. Based on the relationship between the quantitative structure of organic compounds and the relative retention time of chromatography, structural optimization and electrostatic potential calculations have been performed at HF/6-31G＊ level for 25 methoxylated polybrominated diphenyl e-thers. A number of statistically-based parameters have been extracted. Linear relationship between gas-chromatographic relative re-tention times （ RRT） and the structural descriptors of methoxylated polybrominated diphenyl ethers have been established by multiple linear regression. The results show that the electrostatic potential parameters on the molecular surface, together with the molecule volume and conventional quantum chemistry parameter can well express the quantitative structure-retention relationship（ QSRR） of the methoxylated polybrominated diphenyl ethers,which proves the general applicability of this parameter set to a great extent. Good predictive capabilities have also been demonstrated.