Acta Phys. -Chim. Sin. ›› 1996, Vol. 12 ›› Issue (11): 1027-1030.doi: 10.3866/PKU.WHXB19961115

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Study on Phenol Compounds Using Multiple Regression and Neural Network Methods

Guo Ming,Xu Lu   

  1. Changchun Institute of Applied Chemistry,The Chinese Academy of Sciences,Changchun 130022
  • Received:1996-05-13 Revised:1996-07-05 Published:1996-11-15
  • Contact: Xu Lu

Abstract:

In this paper, the molecular connectivity indices and the electronic charge parameters of forty-eight phenol compounds nave been calculated. and applied for studying the relationship between partition coefficients and structure of phenol compounds. The results demonstrate that the properties of compounds can be described better with selective parameters, and the results obtained by neural network are superior to that by multiplle regression.

Key words: Topological indices, Quantitative structure-activity/property relationship, Phenols