用分子拓扑指数预测饱和酯类化合物的气相色谱保留指数  

QSPR study of gas chromatographic retention indices for saturated esters compounds using topological descriptors

作　　者：刘凤萍[1] 曹晨忠[1] 吴湘江[1] 周能[2] 

机构地区：[1]湖南科技大学化学化工学院,湖南湘潭411201 [2]玉林师范学院化学与生物系,广西玉林537000

出　　处：《计算机与应用化学》2008年第6期711-716,共6页Computers and Applied Chemistry

基　　金：国家自然科学基金(20472019);湖南省教育厅资助项目(04A015)．

摘　　要：提出修正的分子极化效应指数(MPEI_m)、烷基的极化效应指数(PEI)、奇偶指数(OEI)、均衡电负性(χ_(eq))、立体效应指数(SV_(ij))等拓扑结构参数,运用多元线性回归(MLR)方法获得了饱和酯类化合物在7种不同极性色谱柱上的结构-保留相关(QSRR)模型,模型方程为:RI=aχ_(eq)×PEI+bOEI-cSV_(ij)+dχ_(eq)×MPEI_m+f,其中a、6、c、d、f为系数,相关系数均大于0.99,以留一法(Leave-one-out)进行交互检验,相关系数R_(cv)均大于0.99,表明由上述分子结构参数得出的模型方程用于预测各饱和酯类化合物的气相色谱保留指数其稳定性和准确性俱佳,且较好地揭示了饱和酯类化合物在不同极性色谱柱上气相色谱保留指数的变化规律。The novel topological index developed by our team. the modified molecular polarizability index （ MPEIm ） , the polarization effects index of alkyl （PEI） , odd-even index （OEI） , steric effect index （SVij） were used to predict the chromatographic retention indices （RI） for saturated esters on different polar stationary phases. Multivariate linear regression equation between retention indices and molecular structural descriptors was established. The equation can be expressed as follows ： RI=aχeq×PEI＋bOEI-eSVij＋dχeq×MPEIm＋f, where a, b, c, d, f are empirical constants. The correlation coefficients were larger than 0. 99. The performance of the model was tested through cross-validation by the Leave-one-out procedure （LOO） and satisfactory results were obtained with Rev 〉 0. 99. Statistical analysis showed that the quantitative structure-retention relationship （QSRR） models have high internal stability and good predictive ability.

关 键 词：饱和酯类化合物 气相色谱保留指数 拓扑指数 多元线性回归 定量结构-保留相关 

分 类 号：O658[理学—分析化学]