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应用物质结构-性质关系(QSPR,quantitative structure-property relationships)方法研究了DMSO溶剂中45个有机化合物的pKa数值与电拓扑状态指数之间的定量关系,并建立如下模型:pKa=-1.545×E2+0.633×E4-0.737×E5+0.973×E6-4.048×E7-1.456×E8+0.628×E9+28.650.R=0.991,S=0.828.“逐一剔除”交叉验证的结果证明模型具有良好的稳定性和较强的预测能力.研究结果表明电拓扑状态指数能够有效地预测有机化合物的pKa值。
Quantitative structure-property relationships (QSPR) were used to study the quantitative relationship between pKa and topological index of 45 organic compounds in DMSO solvent. The following model was established: pKa = -1.545 × E2 + 0.633 × E4-0.737 × E5 + 0.973 × E6-4.048 × E7-1.456 × E8 + 0.628 × E9 + 28.650.R = 0.991, S = 0.828. The results of cross-validation of “knock out one by one” Stability and strong prediction ability.The results show that the electrical topology index can effectively predict the pKa of organic compounds.