caa a22 4500 465754708 CHVBK 20180323111844.0 cr unu---uuuuu 170327e19901201xx s 000 0 eng 10.1007/BF01170012 doi (NATIONALLICENCE)springer-10.1007/BF01170012 Optimal characterization of structure for prediction of properties [Elektronische Daten] [Subhash Basak, Gerald Niemi, Gilman Veith] Different topological and physicochemical parameters have been used to predict hydrophobicity (logP, octanol-water) of chemicals. We 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, we used HB1 to classify the diverse set into strongly and weakly hydrogen bonding subsets. In an attempt to examine the utility of Us in predicting properties of relatively similar groups of molecules, we carried out a correlation of logP 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. J.C. Baltzer AG, Scientific Publishing Company, 1990 Basak Subhash Center for Water and the Environment, Natural Resources Research Institute, University of Minnesota, 5013 Miller Trunk Highway, 55811, Duluth, MN, USA aut Niemi Gerald Center for Water and the Environment, Natural Resources Research Institute, University of Minnesota, 5013 Miller Trunk Highway, 55811, Duluth, MN, USA aut Veith Gilman Environmental Research Laboratory - Duluth, U.S. Environmental Protection Agency, 6201 Congdon Boulevard, 55804, Duluth, MN, USA aut Journal of Mathematical Chemistry Kluwer Academic Publishers 4/1(1990-12-01), 185-205 0259-9791 4:1<185 1990 4 10910 https://doi.org/10.1007/BF01170012 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01170012 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Basak Subhash Center for Water and the Environment, Natural Resources Research Institute, University of Minnesota, 5013 Miller Trunk Highway, 55811, Duluth, MN, USA aut NATIONALLICENCE 700 1- Niemi Gerald Center for Water and the Environment, Natural Resources Research Institute, University of Minnesota, 5013 Miller Trunk Highway, 55811, Duluth, MN, USA aut NATIONALLICENCE 700 1- Veith Gilman Environmental Research Laboratory - Duluth, U.S. Environmental Protection Agency, 6201 Congdon Boulevard, 55804, Duluth, MN, USA aut NATIONALLICENCE 773 0- Journal of Mathematical Chemistry Kluwer Academic Publishers 4/1(1990-12-01), 185-205 0259-9791 4:1<185 1990 4 10910 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer