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

作　　者：焦龙[1] 刘焕焕 邰文亮 薛志伟 王媛 韩硕 张镇 JIAO Long;LIU Huanhuan;TAI Wenliang;XUE Zhiwei;WANG Yuan;HAN Shuo;ZHANG Zhen(College of Chemistry and Chemical Engineering,Xi’an Shiyou University,Xi’an 710065,Shaanxi,China;No.203 Research Institute of Nuclear Industry,Xianyang 712000,Shaanxi,China)

机构地区：[1]西安石油大学化学化工学院,陕西省西安市710065 [2]核工业二0三研究所,陕西省咸阳市712000

出　　处：《计算机与应用化学》2019年第6期603-608,共6页Computers and Applied Chemistry

基　　金：国家自然科学基金项目(21775118);陕西省自然科学基础研究计划项目(2018JM2018);陕西高校青年创新团队建设项目(2019.21);陕西高校“青年杰出人才支持计划”项目;西安石油大学科研创新团队建设计划(2019QNKYCXTD17)。

摘　　要：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.

关 键 词：烷烃 色谱保留指数 比较分子力场分析 比较分子相似性指数分析 分子全息定量构效关系 

分 类 号：O6-39[理学—化学]