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    STUDIA CHEMIA - Issue no. 2 / 2003  
         
  Article:   MODELING PHYSICO-CHEMICAL PROPERTIES OF POLYCHLORINATED BIPHENYLS ON THE GROUNDS OF HYPERMOLECULE CONCEPT.

Authors:  MIHAELA CĂPRIOARĂ, CSABA L. NAGY, MIRCEA V. DIUDEA.
 
       
         
  Abstract:  Biphenyls (PCBs) represent a class of pollutants with great environmental impact. For such chemicals, QSPR studies were performed in order to emphasize the relation between some topochemical and electronic parameters and their molecular properties. The models are described on the ground of hypermolecule concept. Local group mass, autocorrelated by a multivariate regression, are used for molecular description. A map of relevant positions in the hypermolecule, most probably involved in the global (i.e., molecular) property could be drawn. The hypermolecule, in this case, has the meaning of a “mean molecule" in the set. A general procedure for developing and validating models using the above concept is given. Within this frame, a method of data reduction (i.e., selection of relevant descriptors) is exemplified.  
         
     
         
         
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