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    STUDIA CHEMIA - Issue no. 4(II) / 2009  
         
  Article:   USING THE TOPOLOGICAL INDEX ZEP IN QSPR STUDIES OF ALCOHOLS.

Authors:  ZOIŢA MĂRIOARA BERINDE.
 
       
         
  Abstract:  The paper is devoted to the modelling of a class of molecular compounds containing heteroatoms (alcohols) by means of the concept of weighted electronic distance and the corresponding connectivity matrix CEP. A topological index derived from this matrix, the ZEP topological index, is then correlated with the boiling point (BP) and the water solubility (log(1/S)) of alcohols, using simple and multiple linear regression analysis. In order to improve the simple models we also calculated a novel parameter, Hd, derived from the usual topological distances between the vertices of the graph. The obtained results indicate the combination of ZEP and Hd indices as a promise in the QSPR analysis of complex compounds.

Keywords: weighted electronic distance; CEP connectivity matrix; ZEP topological index; parameter Hd, linear regression analysis.
 
         
     
         
         
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