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Main Title Optimal Characterization of Structure for Prediction of Properties.
Author Basak, S. C. ; Niemi, G. J. ; Veith, G. D. ;
CORP Author Environmental Research Lab.-Duluth, MN. ;Minnesota Univ.-Duluth. Natural Resources Research Inst.
Publisher c1990
Year Published 1990
Report Number EPA/600/J-90/344 ;CONTRIB-64;
Stock Number PB91-163584
Additional Subjects Molecular structure ; Hydrogen bonding ; Physicochemical properties ; Organic compounds ; Risk assessment ; Toxicology ; Parametric equations ; Statistical analysis ; Octanols ; Water ; Topology ; Tables(Data) ; Reprints ; Partition coefficients ; Structure activity relationships ; Hydrophobicity
Library Call Number Additional Info Location Last
NTIS  PB91-163584 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 22p
Different topological and physicochemical parameters have been used to predict hydrophobicity (log P, octanol-water) of chemicals. The authors calculated a hydrogen bonding parameter (HB1) and a large number of molecular connectivity and complexity indices for a diverse set of 382 molecules. It is known from earlier studies that topological indices (TIs) predict properties of congeneric sets reasonably well. Since HB1 is an approximate quantifier of hydrogen bonding and has integral values, the authors used HB1 to classify the diverse set into strongly and weakly hydrogen bonding subsets. In an attempt to examine the utility of TIs in predicting properties of relatively similar groups of molecules, they carried out a correlation of log P with TIs for a subset (n=139) of the original diverse set (n=382) with a weak hydrogen bonding ability (HB1=0). Results show that TIs give a better predictive model for the more homogeneous subset as compared to the diverse set of molecules.