Chem. J. Chinese Universities ›› 2000, Vol. 21 ›› Issue (S1): 44.
• Analytical Sciences • Previous Articles Next Articles
SUN Zhao-Lin, LENG Jing, ZHANG Zhi-Gang, ZHANG Xiao-Tong
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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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SUN Zhao-Lin, LENG Jing, ZHANG Zhi-Gang, ZHANG Xiao-Tong. Study on Quantitative Structure Property Relationship by Gray Model[J]. Chem. J. Chinese Universities, 2000, 21(S1): 44.
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http://www.cjcu.jlu.edu.cn/EN/Y2000/V21/IS1/44