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Original Articles

Explorations of Molecular Structure-Property Relationships

Pages 101-115 | Received 13 Jul 1998, Accepted 19 Nov 1998, Published online: 05 Oct 2006

References

  • Kapitulnik , J. , Levin , W. , Lu , A. Y. H. and Jerina , D. M. 1977 . Benzo[a]pyrene 7,8-dihydrodiol is more carcinogenic than benzo[a]pyrene in newborn mice. . Nature , 266 : 266 – 376 .
  • Jerina , D. M. and Lehr , R. E. 1977 . “ The Bay Region Theory: A quantum Mechanical approach to aromatic hydrocarbon-induced carcinogenesis. ” . In Microsomes and Drug Oxidations , Edited by: Ulrich , V. , Roots , A. G. , Hildebrandt , R. W. , Estabrook and Conney , A. H. 709 – 720 . Oxford : Pergamon Press, Inc. .
  • Berger , G. D. , Smith , I. A. , Seybold , P. G. and Serve' , M. P. 1978 . Correlation of an electronic reactivity index with carcinogenicity in polycyclic aromatic hydrocarbons. . Tetrahedron Lett. , : 231 – 234 .
  • Smith , I. A. , Berger , G. D. , Seybold , P. G. and Serve' , M. P. 1978 . Relationships between carcinogenicity and theoretical reactivity indices in polycyclic aromatic hydrocarbons. . Cancer Res. , 38 : 38 – 2968 .
  • Pullman , B. and Pullman , A. 1963 . Quantum Biochemistry , New York : Wiley-Interscience .
  • Smith , I. A. and Seybold , P. G. 1978 . Methylbenz[a]anthracenes: Correlations between theoretical reactivity indices and carcinogenicity. . Int. J. Quantum Chem. , QBS 5 : 311 – 320 .
  • Berger , G. D. and Seybold , P. G. 1979 . Substituent effects in chemical carcinogenesis: Chrysene and its methyl derivatives. . Int. J. Quantum Chem. , QBS 6 : 6 – 305 . QBS
  • Smith , I. A. and Seybold , P. G. 1979 . Substituent effects in chemical carcinogenesis: methyl derivatives of the benzacridines. . J. Heterocyclic Chem. , 16 : 16 – 421 .
  • Slaga , T. J. , Bracken , W. M. , Dresner , S. , Lewin , W. , Yagi , H. , Jerina , D. M. and Conney , A. H. 1978 . Skin tumor-initiating activities of the twelve isomeric phenols of benzo[a]pyrene. . Cancer Res. , 38 : 38 – 678 .
  • Seybold , P. G. and Gräslund , A. 1980 . A Molecular orbital study of the metabolism and carcinogenicity of the phenols of benzo[a]pyrene. . Int. J. Quantum Chem. , QBS 7 : 7 – 261 . QBS
  • Seybold , P. G. 1980 . Aryloxy radical formation as a deactivating process in chemical carcinogenesis: phenolic derivatives of 7,12-dimethylbenz[a]anthracene and 5-Methylchrysene. . Int. J. Quantum Chem. , QBS 7 : 7 – 271 . QBS
  • Seybold , P. G. 1983 . Topological influences on the carcinogenicity of aromatic hydrocarbons. I. The bay region geometry. . Int. J. Quantum Chem. , QBS 10 : 10 – 95 . QBS
  • Seybold , P. G. 1983 . Topological influences on the carcinogenicity of aromatic hydrocarbons. II. Substituent effects. . Int. J. Quantum Chem. , QBS 10 : 10 – 103 . QBS
  • Seybold , P. G. , Vestewig , R. and Scribner , J. D. 1981 . Relationships between carcinogenicity, mutagenicity, and theoretical reactivity indices for aromatic hydrocarbons. . Int. J. Quantum Chem. , QBS 8 : 8 – 401 . QBS
  • Loew , G. , Wong , J. , Phillips , J. , Hjelmland , L. and Pack , G. 1978 . Quantum chemical studies of the metabolism of benzo[a]pyrene. . Cancer Biochem. Biophys. , 2 : 2 – 123 .
  • Loew , G. , Sudhindra , B. S. and Ferrell , J. E. 1979 . Quantum chemical studies of polycyclic aromatic hydrocarbons and their metabolites: Correlations to carcinogenicity. . Chem.-biol. Interactions , 26 : 26 – 75 .
  • Seybold , P. G. and Lipkowitz , K. B. 1987 . The Peri effect in aromatic hydrocarbon carcinogenesis: An empirical force field examination. . Int. J. Quantum Chem. , 31 : 31 – 847 .
  • Andersen , M. E. 1981 . A Physiologically based toxicokinetic description of the metabolism of inhaled gases and vapors. Analysis at steady state. . Toxicol. Appl. Pharmacol. , 60 : 60 – 509 .
  • Andersen , M. E. , Gargas , M. L. and Ramsey , J. C. 1984 . Inhalation pharmacokinetics: evaluating systemic extraction, total, in vivo metabolism, and the time course of enzyme induction for inhaled styrene in rats based on arterial blood:inhaled air concentration ratios. . Toxicol. Appl. Pharmacol. , 73 : 73 – 176 .
  • Dedrick , R. L. 1973 . Animal scale-up. . J. Pharmacol. Biopharm. , 1 : 1 – 435 .
  • Gargas , M. L. , Seybold , P. G. and Andersen , M. E. 1988 . Modeling the tissue solubilities and metabolic rate constant (Vmax) of halogenated methanes, ethanes, and ethylenes. . Toxicol. Lett. , 43 : 43 – 235 .
  • Seybold , P. G. , May , M. A. and Gargas , M. L. 1986 . On the physical properties of halogenated hydrocarbons. . Acta Pharm. Jugosl. , 36 : 36 – 253 .
  • Kier , L. B. and Hall , L. H. 1976 . Molecular Connectivity in Chemistry and Drug Research , New York : Academic Press .
  • Needham , D. E. , Wei , I.-C. and Seybold , P. G. 1988 . Molecular modeling of the physical properties of the Alkanes. . J. Am. Chem. Soc. , 110 : 110 – 4186 .
  • DiPaolo , T. , Kier , L. B. and Hall , L. H. 1979 . Molecular connectivity study of halocarbon anesthetics. . J. Pharm. Sci. , 68 : 68 – 39 .
  • Hinckley , D. A. , Seybold , P. G. and Borris , D. P. 1986 . Solvatochromism and thermochromism of rhodamine solutions. . Spectrochim. Acta , 42A : 42A – 747 .
  • Hinckley , D. A. and Seybold , P. G. 1988 . A Spectroscopic/thermodynamic study of the rhodamine B Lactone = zwitterion equilibrium. . Spectrochim. Acta , 44A : 44A – 1053 .
  • Zhu , T. 1989 . “ Molecular Structure-property Relationships for Alcohols. M.S. Thesis ” . Dayton, Ohio : Wright State University . Chap. 2
  • Zhu , T. and Seybold , P. G. (to be published).
  • Wilhoit , R. C. and Zwolinski , B. J. 1973 . Physical and thermodynamic properties of aliphatic alcohols. . J. Phys. Chem. Ref. Data , 2 Suppl. 1.
  • Egan , W. J. and Morgan , S. L. 1998 . Outlier detection in multivariate analytical chemical data. . Anal. Chem. , 70 : 70 – 2372 .
  • Gauch , H. C. 1993 . Prediction, parsimony and noise. . Amer. Scientist , 81 : 81 – 468 .

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