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Original Articles

Assessment of the Mutagenicity of Aromatic Amines from Theoretical Structural Parameters: A Hierarchical Approach

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Pages 117-129 | Received 08 Jul 1998, Accepted 16 Oct 1998, Published online: 05 Oct 2006

References

  • Hall , L. H. and Story , C. T. 1997 . Boiling point of a set of alkanes, alcohols and chloroalkanes: QSAR with atom type electrotopological states indices using artificial neural networks. . SAR QSAR Environ. Res. , 6 : 6 – 139 .
  • Trinajstić , N. , Nikolić , S. , Lučić , B. , Amić , D. and Mihalić , Z. 1997 . The detour matrix in chemistry. . J. Chem. Inf. Comput. Sci. , 37 : 37 – 631 .
  • Gute , B. D. and Basak , S. C. 1997 . Predicting acute toxicity (LC50) of benzene derivatives using theoretical molecular descriptors: A hierarchical QSAR approach. . SAR QSAR Environ. Res. , 7 : 7 – 117 .
  • Todeschini , R. , Vighi , M. , Finizio , A. and Gramatica , P. 1997 . 3D-modelling and prediction by WHIM descriptors. Part 8. Toxicity and physico-chemical properties of environmental priority chemicals by 2D-TI and 3D-WHIM descriptors. . SAR QSAR Environ. Res. , 7 : 7 – 173 .
  • Guo , M. , Xu , L. , Hu , C. Y. and Yu , S. M. 1997 . Study on structure-activity relationship of organic compounds - Applications of a new highly discriminating topological index. . Math. Chem. (MATCH) , 35 : 35 – 185 .
  • Basak , S. C. , Gute , B. D. and Grunwald , G. D. 1998 . Prediction of complement-inhibitory activity of benzamidines using topological and geometric parameters. . J. Chem. Inf. Comput. Sci. , In press.
  • Basak , S. C. , Gute , B. D. and Grunwald , G. D. 1997 . Use of topostructural, topochemical and geometric parameters in the prediction of vapor pressure: A hierarchical QSAR approach. . J. Chem. Inf. Comput. Sci. , 37 : 37 – 651 .
  • Basak , S. C. , Gute , B. D. and Grunwald , G. D. 1997 . “ Relative effectiveness of topological, geometrical, and quantum chemical parameters in estimating mutagenicity of chemicals. ” . In Quantitative Structure-Activity Relationships in Environmental Sciences-7 , Edited by: Chen , F. and Schüürman , G. 245 – 261 . Pensacola, FL : SETAC Press .
  • Gute , B. D. , Grunwald , G. D. and Basak , S. C. 1999 . Prediction of the dermal penetration of polycyclic aromatic hydrocarbons (PAHs): A hierarchical QSAR approach. . SAR QSAR Environ. Res. , In press.
  • Basak , S. C. , Gute , B. D. and Grunwald , G. D. 1996 . A comparative study of topological and geometrical parameters in estimating normal boiling point and octanol/water partition coefficient. . J. Chem. Inf. Comput. Sci. , 36 : 36 – 1054 .
  • Kier , L. B. and Hall , L. H. 1986 . Molecular Connectivity in Structure-Activity Analysis , Letchworth, Hertfordshire, , U.K. : Research Studies Press .
  • Randić , M. 1975 . On characterization of molecular branching. . J. Am. Chem. Soc. , 97 : 97 – 6609 .
  • Raychaudhury , C. , Ray , S. K. , Ghosh , J. J. , Roy , A. B. and Basak , S. C. 1984 . Discrimination of isomeric structures using information theoretic topological indices. . J. Comput. Chem. , 5 : 5 – 581 .
  • Bonchev , D. and Trinajstić , N. 1977 . Information theory, distance matrix and molecular branching. . J. Chem. Phys. , 67 : 67 – 4517 .
  • Basak , S. C. , Roy , A. B. and Ghosh , J. J. 1980 . “ Study of the structure-function relationship of pharmacological and toxicological agents using information theory. ” . In Proceedings of the Second International Conference on Mathematical Modelling , Edited by: Avula , X. J. R. , Bellman , R. , Luke , Y. L. and Rigler , A. K. 851 – 856 . Rolla, Missouri : University of Missouri-Rolla .
  • Basak , S. C. and Magnuson , V. R. 1983 . Molecular topology and narcosis: A quantitative structure-activity relationship (QSAR) study of alcohols using complementary information content (CIC). . Arzneim. Forsch. , 33 : 33 – 501 .
  • Roy , A. B. , Basak , S. C. , Harriss , D. K. and Magnuson , V. R. 1984 . “ Neighborhood complexities and symmetry of chemical graphs and their biological applications. ” . In Mathematical Modelling in Science and Technology , Edited by: Avula , X. J. R. , Kalman , R. E. , Lipais , A. I. and Rodin , E. Y. 745 – 750 . New York : Pergamon Press .
  • Basak , S. C. 1987 . Use of molecular complexity indices in predictive pharmacology and toxicology: A QSAR approach. . Med. Sci. Res. , 15 : 15 – 605 .
  • Balaban , A. T. 1982 . Highly discriminating distance-based topological index. . Chem. Phys. Lett. , 89 : 89 – 399 .
  • Balaban , A. T. 1983 . Topological indices based on topological distances in molecular graphs. . Pure & Appl. Chem. , 55 : 55 – 199 .
  • Balaban , A. T. 1986 . Chemical graphs. Part 48. Topological index, J. for heteroatom-containing molecules taking into account periodicities of element properties. . Math. Chem. (MATCH) , 21 : 21 – 115 .
  • Kier , L. B. and Hall , L. H. 1990 . An electrotopological-state index for atoms in molecules. . Pharm. Res. , 8 : 8 – 801 .
  • Kier , L. B. , Hall , L. H. and Frazer , J. W. 1991 . An index of electrotopological state for atoms in molecules. . J. Math. Chem. , 7 : 7 – 229 .
  • Balaban , A. T. 1992 . Using real numbers as vertex invariants for third-generation topological indices. . J. Chem. Inf. Comput. Sci. , 32 : 32 – 23 .
  • Debnath , A. K. , Debnath , G. , Shusterman , A. J. and Hansch , C. 1992 . A QSAR investigation of the role of hydrophobicity in regulating mutagenicity in the Ames test: 1. Mutagenicity of aromatic and heteroaromatic amines in . Salmonella typhimurium TA98 and TA100., Environ. Mol. Mutagen. , 19 : 19 – 37 .
  • Benigni , R. , Andreoli , C. and Giuliani , A. 1994 . QSAR models for both mutagenic potency and activity: Application to nitroarenes and aromatic amines. . Environ. Mol. Mutagen. , 24 : 24 – 208 .
  • Basak , S. C. , Harriss , D. K. and Magnuson , V. R. 1988 . “ POLLY 2.3: Copyright of the University of Minnesota. ” .
  • Wiener , H. 1947 . Structural determination of paraffin boiling points. . J. Am. Chem. Soc. , 69 : 69 – 17 .
  • Leo , A. 1988 . “ CLOGP 3.54. ” . Claremont, CA : Medicinal Chemistry Project, Pomona College .
  • Dewar , M. J. S. , Zoebisch , E. G. , Healy , E. F. and Stewart , J. J. P. 1985 . AM1: A new general purpose quantum mechanical molecular model. . J. Am. Chem. Soc. , 107 : 107 – 3902 .
  • “ SAS Institute Inc. 1988 The VARCLUS procedure. ” . In SAS/STAT User's Guide, Release 6.03 Edition , 949 – 965 . Cary, NC : SAS Institute Inc. . Chapter 34
  • “ SAS Institute Inc. 1988. The REG procedure. ” . In SAS/STAT User's Guide, Release 6.03, Edition , 773 – 875 . Cary, NC : SAS Institute Inc. . Chapter 28
  • “ SAS Institute Inc. 1988. The DISCRIM procedure. ” . In SAS/STAT User's Guide, Release 6.03, Edition , 359 – 447 . Cary, NC : SAS Institute Inc. . Chapter 16

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