摘要
应用电拓扑状态指数为描述符,建立了乙腈溶剂中43个有机化合物的pKa数值的定量构效关系(QSPR)模型."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.建立的最佳七元回归模型为pKa=0.225E2-0.146E4-1.929E5-7.799E6-5.049E8+0.5327E9-1.553E10+20.528,该模型的相关系数R=0.986,标准偏差s=0.532,且无随机相关.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.
The quantitative structure-property relationships（QSPR）model for pKavalues of 43organic compounds in acetonitrile were established by using electrotopological state indices as descriptors.Leaveone-out cross validation was performed,which confirmed the good stability and powerful prediction of this model.A satisfactory relationship is expressed as pKa=0.225E2-0.146E4-1.929E5-7.799E6-5.049E8＋0.532 7E9-1.553E10＋20.528,where R=0.986,s=0.532without any random correlation.The result indicates that the electrotopological state indices can be effectively used for the prediction of pKavalues of organic compounds.
基金
教育部"春晖计划"(Z2007-1-630010)
国家水体污染控制与治理重大专项(2009ZX07104-003-02)
国家科技支撑计划重点项目(2008BAD98B04)资助.
