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在烷烃分子距离边数矢量基础上,提出以基团作拟原子为基准的新分子距边矢量(μ),借助多元线性回归方法(MLR)分别建立了多氯代二苯并呋喃(PCDF)在非极性、中等极性、极性色谱柱上的色谱保留参数与其结构表征矢量μ之间的定量相关模型.为检验该定量结构保留相关(QSRR)模型的稳定性和预测能力,采用留一法(LOO)进行了交互校验(CV).对非极性色谱柱(DB-5)上色谱保留指数RI及相对保留时间RRT的QSRR模型,其相关系数R都在0.99以上;对另外两种非极性固定相色谱柱(OV-101,SE-54)上相对保留时间RRT的QSPR模型,其相关系数R>0.98;对中等极性固定相(OV-1701)色谱柱上相对保留时间RRT的QSRR模型,其相关系数R>0.95;而对极性色谱柱SP-2310上色谱保留指数QSRR模型的相关系数R较小,仅为0.90左右(R=0.884~0.958).表明新分子距边矢量μ能很好地表征二苯并呋喃在非极性及中等极性色谱柱上的色谱保留行为;而对极性色谱柱上的色谱保留行为的表征能力较差,尚需改进.
Based on the distance vector of paraffin molecules, a new molecular distance vector (μ) based on radicals as pseudo-atoms was proposed. Polychlorinated dibenzofurans (PCDFs) were established by multiple linear regression (MLR) Quantitative correlation models between chromatographic retention parameters and their structural characterization vectors μ on non-polar, medium-polar, polar columns To test the stability and predictive power of the QSRR model, (LOO), and the correlation coefficient R was above 0.99 for the chromatographic retention index (RI) and relative retention time (RRT) of the nonpolar column (DB-5) QSPR model with relative retention time (RRT) on two nonpolar stationary phase columns (OV-101, SE-54) with a correlation coefficient R> 0.98 and relative retention on a medium polar stationary phase (OV- 1701) column The correlation coefficient R> 0.95 for the QSRR model of time RRT, while the correlation coefficient R of the QSRR model for the chromatographic retention index SP-2310 of the polar column is relatively small, only about 0.90 (R = 0.884-0.9588) The edge-vector μ can well characterize the chromatographic protection of dibenzofuran on nonpolar and mid-polar columns Behavior; whereas poor ability to characterize the behavior on chromatographic retention of polar column, still need improvement.