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Original Articles

Multivariate Association of Graph-Theoretic Variables and Physicochemical Properties

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Pages 79-87 | Received 01 Mar 1993, Accepted 18 Sep 1993, Published online: 24 Sep 2006

References

  • Randic , M. 1975 . On characterization of molecular branching . J. Am. Chem. Soc. , 97 : 6609 – 6615 .
  • Kier , L. and Hall , M. 1986 . Molecular Connectivity in Structure-Activity Analysis , 262 Letchworth : Research Studies Press Ltd. .
  • Basak , S. C. 1987 . Use of molecular complexity indices in predictive pharmacology and toxicology: A QSAR approach . Med. Sci. Res. , 15 : 605 – 609 .
  • Veith , G. D. , Call , D. J. and Brooke , L. T. 1983 . Structure-toxicity relationships for the fathead minnow, Pimephales promelas: narcotic industrial chemicals . Can. J. Fish. Aquat. Sci. , 40 : 743 – 748 .
  • Niemi , G. J. , Regal , R. R. and Veith , G. D. 1985 . “ Applications of molecular connectivity indexes and multivariate analysis in environmental chemistry ” . In Environmental Applications of Chemometrics , Am. Chem. Soc. Sym. Ser. 282 Edited by: Breen , J. J. and Robinson , P. E. 148 – 159 .
  • Niemi , G. J. , Basak , S. C. , Veith , G. D. and Grunwald , G. 1992 . Prediction of octanol/water partition coefficient (Kow) with algorithmically derived variables . Environ. Toxicol. Chem. , 8 : 499 – 512 .
  • Basak , S. C. and Niemi , G. J. 1990 . A graph-theoretic approach to predicting molecular properties . Mathl. Comput. Modelling , 14 : 511 – 516 .
  • McKim , J. M. , Bradbury , S. P. and Niemi , G. J. 1987 . Fish acute toxicity syndromes and their use in the QSAR approach to hazard assessment . Environ. Health Perspect. , 71 : 171 – 186 .
  • Weisberg , S. 1980 . Applied Linear Regression , 281 New York : Wiley .
  • Basak , S. C. , Magnuson , V. R. , Niemi , G. J. , Regal , R. R. and Veith , G. D. 1987 . Topological indices: Their nature, mutual relatedness, and applications . Math. Model. , 8 : 300 – 305 .
  • Leo , A. and Weininger , D. 1984 . CLOGP Version 3.2. User Reference Manual Pomona College, Claremont, CA, , USA Medicinal Chemistry Project
  • Lyman , W. J. , Reehl , W. F. and Rosenblatt , D. H. 1982 . Handbook of Chemical Property Estimation Methods , 977 New York, NY : McGraw-Hill .
  • Banerjee , S. , Yalkowski , S. H. and Valvani , S. C. 1980 . Water solubility and octanol/water partition coefficients of organics. Limitations of the solubility-partition coefficient correlation . Environ. Sci. Technol. , 14 : 1227 – 1229 .
  • Basak , S. C. 1988 . H-Bond: A Program For Calculating Hydrogen Bonding Parameter , Duluth, , MN, USA : University of Minnesota .
  • Yang , G. , Lien , E. J. and Guo , Z. 1986 . Physical factors contributing to hydrophobic constant pi . Quant. Struct. Act. Relat. , 5 : 12 – 18 .
  • Basak , S. C. , Magnuson , V. R. , Niemi , G. J. and Regal , R. R. 1988 . Determining structural similarity of chemicals using graph-theoretic indices . Disc. Appl. Math. , 19 : 17 – 44 .
  • Basak , S. C. , Niemi , G. J. and Veith , G. D. 1990 . “ Recent developments in the chemical structure ” . In Computational Chemical Graph Theory , Edited by: Rouvray , D. H. 235 – 277 . N.Y. : NOVA Science Publishers .
  • Press , S. J. 1972 . Applied Multivariate Analysis , 521 N.Y. : Holt, Rinehart and Winston .
  • White , C. M. 1986 . Prediction of the boiling point, heat of vaporization, and vapor pressure at various temperatures for polycylic aromatic hydrocarbons . J. Chem. Eng. Data , 31 : 198 – 203 .
  • Needham , D. E. , Wei , I. and Seybold , P. G. 1988 . Molecular modeling of the physical properties of the alkanes . J. Am. Chem. Soc. , 110 : 4186 – 4194 .
  • Auer , C. M. and Gould , D. H. 1987 . Carcinogenicity assessment and the role of structure-activity relationship (SAR) analysis under TSCA Section 5 . Envir. Carcino. Revs. , C5 : 29 – 71 .
  • Schultz , T. W. , Arnold , L. M. , Wilke , T. S. and Moulton , M. P. 1990 . Relationships of quantitative structure-activity for normal aliphatic alcohols . Ecotoxicol. Environ. Safety , 19 : 243 – 253 .
  • Ariens , E. J. 1976 . Drug Design , Vol. 7 , 295 New York, NY : Academic Press .
  • Cramer , R. D. III. 1980 . BC(DEF) parameters. 1. The intrinsic dimensionality of intermolecular interactions in the liquid state . J. Am. Chem. Soc. , 102 : 1837 – 1849 .

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