高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (S1): 44.

• Analytical Sciences • 上一篇    下一篇

Study on Quantitative Structure Property Relationship by Gray Model

SUN Zhao-Lin, LENG Jing, ZHANG Zhi-Gang, ZHANG Xiao-Tong   

  1. Department of Applied Chemistry, Fushun Petroleum Institute, Fushun 113001
  • 出版日期:2000-12-31 发布日期:2000-12-31

Study on Quantitative Structure Property Relationship by Gray Model

SUN Zhao-Lin, LENG Jing, ZHANG Zhi-Gang, ZHANG Xiao-Tong   

  1. Department of Applied Chemistry, Fushun Petroleum Institute, Fushun 113001
  • Online:2000-12-31 Published:2000-12-31

摘要:

One of the challenges in quantitative structure-property relationship (QSPR) investigations is to predict the properties of a substance when the structure is known. Poct,partition coefficient between octanol and water, is of great importance in quantitative structure-activity relationship (QSAR) studies. The logarithm of the capacity factor (logk') obtained from RPLC has been used as an alternative method of the conventional shaking-flask method for predicting the logarithm of Poct (logP). This approach has received much attention, but some problems have been reported. In this study, a type of new gray model has been used to model and predict logP as function of different structure parameters.

Abstract:

One of the challenges in quantitative structure-property relationship (QSPR) investigations is to predict the properties of a substance when the structure is known. Poct,partition coefficient between octanol and water, is of great importance in quantitative structure-activity relationship (QSAR) studies. The logarithm of the capacity factor (logk') obtained from RPLC has been used as an alternative method of the conventional shaking-flask method for predicting the logarithm of Poct (logP). This approach has received much attention, but some problems have been reported. In this study, a type of new gray model has been used to model and predict logP as function of different structure parameters.

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