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含氮多环芳烃(PANHs)是一类重要的环境有机污染物。基于其定量结构与色谱保留指数(RI)的关系,对其中有色谱保留指数(RI)数据的117个PANHs分子进行了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及其导出参数的计算。选取其中78个化合物作为训练集,应用多元线性回归方法对PANHs的RI与分子结构参数进行关联,其余39个化合物作为训练集。结果表明,分子体积结合分子表面静电势参数可以很好地表达PANHs的RI与其分子结构参数间的定量关系,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PANHs类化合物QSRR研究中的适用性。
Nitrogen-containing polycyclic aromatic hydrocarbons (PANHs) are a group of important environmental organic pollutants. Based on the relationship between their quantitative structure and chromatographic retention index (RI), 117 PANHs with chromatographic retention index (RI) data were structurally optimized at HF / 6-31G * level and optimized on the basis of optimized structure The calculation of the electrostatic potential on the molecular surface and its derived parameters. 78 compounds were selected as the training set, the multiple linear regression method was used to correlate the RI of PANHs with molecular structure parameters, and the remaining 39 compounds were used as the training set. The results showed that the molecular volume combined with the surface electrostatic potential parameters can well express the quantitative relationship between RI of PANHs and its molecular structure parameters. The established QSRR model has strong robustness and predictive ability. At the same time, Applicability of Potential Parameters in QSRR Study of PANHs Compounds.