尼泊金酯色谱保留值与分子连接性指数定量关系研究  

Study on the Quantitative Relationship between Chromatographic Retention Time and Molecular Connectivity Index of Parabens

作　　者：王登菊[1,2] 郎春燕[1] 周如金[2] 邱松山[2] 张庆[2] 

机构地区：[1]成都理工大学材料与化学化工学院,四川成都610059 [2]广东石油化工学院化工与环境工程学院,广东茂名525000

出　　处：《化学世界》2012年第3期139-142,共4页Chemical World

基　　金：广东省教育部产学研结合项目(2009B090300134);广东省自然科学基金项目(9152500002000015)

摘　　要：测定了12种尼泊金酯的色谱保留时间,通过计算表征其分子结构的8个分子连接性指数,对保留时间和连接性指数进行定量结构-色谱保留关系(QSRR)研究,解释了其色谱保留机理。得到的多元线性回归模型与5χvp显著性相关,交叉验证和预测结果表明,所建立的QSRR模型具有良好的稳定性和预测能力,可用于预测未知尼泊金酯类系列化合物的色谱保留时间。The chromatographic retention time of 12 types of parabens was determined, and 8 molecular connectivity indices were calculated. Quantitative structure-retention relationship （QSRR） study was carried out between the chromatographic retention time and these indices, and the chromatographic retention mechanism was explained. The obtained multiple linear regression model has significant correlation with 5χ, and cross validation and prediction results show that this QSRR model is of good stability and powerful prediction ability. The QSRR model can be used for predicting chromatographic retention time of unknown parabens.

关 键 词：尼泊金酯 色谱保留时间 分子连接性指数 定量结构-色谱保留 

分 类 号：O623.11[理学—有机化学]