食品科学 ›› 2009, Vol. 30 ›› Issue (17 ): 38-40.doi: 10.7506/spkx1002-6630-200917006

• 基础研究 • 上一篇    下一篇

拓扑指数与β - 胡萝卜素溶解性能的相关性

堵锡华,陈 艳   

  1. 徐州工程学院化学化工学院
  • 收稿日期:2009-04-23 出版日期:2009-09-01 发布日期:2014-04-14
  • 通讯作者: 堵锡华 E-mail:dxh@xzit.edu.cn
  • 基金资助:

    江苏省青蓝工程科研基金项目(QL20072);徐州市科技计划研究项目(XM08C015);徐州工程学院培育项目(XKY2008312);徐州工程学院重点科研基金项目(XKY2007105)

Correlation between Topological Indexes and lgS of β-Carotene

DU Xi-hua,CHEN Yan   

  1. School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221008, China
  • Received:2009-04-23 Online:2009-09-01 Published:2014-04-14
  • Contact: DU Xi-hua E-mail:dxh@xzit.edu.cn

摘要:

分子结构表征是分子设计中不可缺少的重要技术。利用分子图形学技术和AM1 算法获得连接性指数mL 和系列拓扑参数,对β- 胡萝卜素溶解性能做定量结构- 性质研究,建立能预测β- 胡萝卜素溶解度的关系模型,得到多元回归方程,其复相关系数(RAdj)为0.9124,标准偏差为0.338,估算值与实验值的平均误差为0.208,估算结果和实验值基本吻合。

关键词: 连接性指数, 拓扑参数, β- 胡萝卜素, 溶解度, 定量结构- 性质相关

Abstract:

A new connectivity index mL and some topological parameters such as 0χ, 3χc, 5χc and I1 were obtained by molecular graphics techniques and AM1 method to analyze the quantitative structure-property relationship (QSPR) of solubility (lgS) of β-carotene and a multiple regression model for predicting the lgS of β-carotene was established. The multiple regression coefficient (R2Adj) and the standard deviation were 0.9124 and 0.338, respectively. The estimated lgS values were in good agreement with the observed values with a mean deviation of 0.208.

Key words: connectivity index, topological parameter, β-carotene, solubility, QSPR

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