烷烃色谱保留指数的3D-QSAR和HQSAR研究

3D-QSAR and HQSAR studies on the chromatographic retention index of alkanes

基于比较分子力场分析(CoMFA)、比较分子相似性指数分析(CoMSIA)和分子全息定量构效关系(HQSAR)三种方法,研究并建立了64种烷烃的色谱保留指数定量结构性质关系(QSPR)模型。所建立CoMFA模型的交叉验证系数q^2为0.974,非交叉验证系数r^2为0.999;CoMSIA模型交叉验证系数q^2为0.928,非交叉验证系数r^2为0.995;HQSAR模型交叉验证系数q^2为0.998,非交叉验证系数r^2为0.999。用留一交叉验证法和外部测试集验证法对所建立模型进行了检验,结果表明所建立的三种模型都具有良好的预测能力,可以对烷烃的色谱保留指数进行较准确的预测。

Three quantitative structure property relationship(QSPR)models for the chromatographic retention index of 64 alkanes were investigated and established by comparative molecular force field analysis(CoMFA),comparative molecular similarity index analysis(CoMSIA)and holographic quantitative structural activity relationship(HQSAR)respectively.The q^2 and r^2 of CoMFA model is 0.974 and 0.999;the q^2 and r^2 of CoMSIA model is 0.928 and 0.995;the q^2 and r^2 of HQSAR model is 0.998 and 0.999.The prediction ability of the developed models was assessed with leave-one-out cross validation and external test set validation.The results of the two validations demonstrate that the three QSPR models can accurately predict the chromatographic retention index of alkanes,and the HQSAR model have the best prediction ability.