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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (3): 231-237. 上一篇    下一篇

研究论文

DMSO溶剂中有机化合物pKa的定量构效关系研究

谢 昆* 乔 澍 程 聪

  

  1. (重庆三峡学院化学与环境工程学院 重庆 万州 404000)

  • 投稿日期:2008-08-05 修回日期:2008-08-26 发布日期:2009-02-14
  • 通讯作者: 谢昆

QSPR Studies on pKa Values of Organic Compounds in DMSO

Xie, Kun* Qiao, Shu Cheng, Cong   

  1. (College of Chemistry & Environmental Engineering, Chongqing Three Gorges University, Wanzhou, Chongqing 404000)
  • Received:2008-08-05 Revised:2008-08-26 Published:2009-02-14
  • Contact: Xie, Kun

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应用物质结构-性质关系(QSPR, quantitative structure-property relationships)方法研究了DMSO溶剂中45个有机化合物的pKa数值与电拓扑状态指数之间的定量关系, 并建立如下模型: pKa＝－1.545×E2＋0.633×E4－0.737×E5＋0.973×E6－4.048×E7－1.456×E8＋0.628×E9＋28.650. R＝0.991, S＝0.828. “逐一剔除”交叉验证的结果证明模型具有良好的稳定性和较强的预测能力. 研究结果表明电拓扑状态指数能够有效地预测有机化合物的pKa值.

关键词: 电拓扑状态指数, QSPR, pKa值

The quantitative structure-property relationship (QSPR) method was performed to study the relationship between pKa values and electrotopological state indices of 45 organic compounds in DMSO. The relationship was expressed as: pKa＝－1.545×E2＋0.633×E4－0.737×E5＋0.973×E6－4.048×E7－1.456×E8＋0.628×E9＋28.650 with R＝0.991, and S＝0.828. Furthermore, leave-one-out cross validation was performed, which confirmed the good stability and powerful prediction of this model. The result indicated that the electrotopological state indices could be effectively used for the prediction of pKa values of organic compounds.

Key words: electrotopological state index, QSPR, pKa value