Computer-Assisted Methods in the Evaluation of Chemical Toxicity

Reviews in Computational Chemistry

Volumn 3, Issue , 2007, Pages 173-222

  Lewis, David F V ^a  

^a UNIVERSITY OF SURREY   (United Kingdom)

Author keywords

Chemical toxicity evaluation; Cytochromes P450; Molecular orbital calculations; Pattern recognition techniques; Quantitative structure activity relationship

Indexed keywords

EID: 85046395865     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470125809.ch4     Document Type: Chapter

References (229)

1. C. D. Klaassen, M. O. Amdur, and J. Doull, Eds., Casarett and Doull's Toxicology: The Basic Science of Poisons, 3rd ed., Macmillan, New York, 1986.
2. J. Li, J. Carroll and D. J. Ellar, Nature, 353, 815 (1991). Crystal Structure of Insecticidal 8-Endotoxin from Bacillus thuringiensis at 2.5 A Resolution.
3. W. B. Pratt and P. Taylor, Principles of Drug Action, 3rd ed., Churchill Livingstone, New York, 1990.
4. M. Balls, J. Bridges, and J. Southee, Animals and Alternatives in Toxicology, Macmillan, London, 1991.
5. A. M. Goldberg and J. M. Frazier, Set. Am., 261, 16 (1989). Alternatives to Animals in Toxicity Testing.
6. J. McCann and B. N. Ames, Adv. Mod. Toxicol., 5, 87 (1978). The SalmonellaJMicrosome Mutagenicity Test: Predictive Value for Animal Carcinogenicity.
7. J. K. Haseman and J. E. Huff, Cancer Lett., 37, 125 (1987). Species Correlation in Long Term Carcinogenicity Studies.
8. C. C. Travis, A. W. Sauisbury, and S. A. Richter Pack, Mutagenesis, 5,213 (1990). Prediction of Cancer Potency Using a Battery of Mutation and Toxicity Data.
9. B. Allen, K. Crump, and A. Shipp, in Carcinogen Risk Assessment: New Directions in the Qualitative and Quantitative Aspects, R. W. Hart and F. D. Hoerger, Eds., Cold Spring Harbor Laboratory, Cold Spring Harbor, New York, 1988, pp. 197-209. Is It Possible to Predict the Carcinogenic Potency of a Chemical in Humans Using Animal Data?.
10. C. C. Travis, S. A. Richter Pack, A. W. Saulsbury, and M. W. Yambert, Mutation Res., 241, 21 (1990). Prediction of Carcinogenic Potency from Toxicological Data.
11. F. K. Ennever, T. J. Noonan, and H. S. Rosenkranz, Mutagenesis, 2, 73 (1987). The Predic-tion of Animal Bioassays and Short-term Genotoxicity Tests for Carcinogenicity and Non-carcinogenicity to Humans.
12. R. W. Tennant, B. H. Margolin, M. D. Shelby, E. Zeiger, J. K. Haseman, J. Spalding, W. Caspary, M. Resnick, S. Stasiewicz, B. Anderson, and R. Minor, Science, 236, 933 (1987). Prediction of Chemical Carcinogenicity in Rodents from in Vitro Genetic Toxicity Assays.
13. CM. Burnett and J. F. Corbett, Food Chem. Toxicol., 25, 703 (1987). Failure of Short-Term in Vitro Mutagenicity Tests to Predict the Animal Carcinogenicity of Hair Dyes.
14. J. Ashby, J. A. Styles, and D. Paton, Carcinogenesis, 1,1 (1980). Studies in Vitro to Discern the Structural Requirements for Carcinogenicity in Analogues of the Carcinogen 4-Dimethylaminoazobenzene (Butter Yellow).
15. M. D. Shelby and S. Stasiewicz, Environ. Mutagen., 6, 871 (1984). Chemicals Showing No Evidence of Carcinogenicity in Long-Term, Two-species Rodent Studies: The Need for Short-'Ierm Test Data.
16. F. K. Ennever, T. J. Noonan, and H. S. Rosenkranz, Carcinogenesis, 2, 73 (1987). The Predictivity of Animal Bioassays and Short-Term Genotoxicity Tests for Carcinogenicity and Non-carcinogenicity to Humans.
17. B. N. Ames and L. S. Gold, Proc. Natl. Acad. Sci. USA, 87, 7772 (1990). Chemical Car-cinogenesis: Too Many Rodent Carcinogens.
18. B. N. Ames and L. S. Gold, Science, 249, 970 (1990). Too Many Rodent Carcinogens: Mitogenesis Increases Mutagenesis.
19. B. N. Ames and L. S. Gold, in Science and the Law, P. Huber, Ed., in press. Environmental Pollution and Cancer: Some Misconceptions.
20. B. N. Ames and L. S. Gold, Chem. Engin. News, 69, (January 7) 28 (1991). Cancer Preven-tion Strategies Greatly Exaggerate Risk.
21. B. N. Ames, M. Profet, and L. S. Gold, Proc. Natl. Acad. Sci. USA, 87, 7777 (1990). Dietary Pesticides (99.99% all natural).
22. B. N. Ames, M. Profet, and L. S. Gold, Proc. Natt. Acad. Sci. USA, 87,7782 (1990). Nature's Chemicals and Synthetic Chemicals: Comparative Toxicology.
23. A. Albert, Selective Toxicity, 7th ed., Chapman & Hall, London, 1985.
24. L. Goldberg, Structure-Activity Correlation as a Predictive Tool in Toxicology, Hemisphere, Washington, D.C., 1983.
25. J. C. Dearden, in Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology, W. Karcher and J. Devillers, Eds., EEC, Brussels, 1990. Physico-chemical Descriptions.
26. D. F. V. Lewis, T. J. B. Gray, and B. G. Lake, in Drug Metabolism-From Molecules to Man, D. J. Benford, J. W. Bridges, and G. G. Gibson, Eds., Taylor &c Francis, London, 1987, pp. 369-378. The Use of Structure-Activity Relationships.
27. D. F. V. Lewis, Prog. Drug Metab., 12, 205 (1990). MO-QSARs: A Review of Molecular Orbital-Generated Quantitative Structure-Activity Relationships.
28. C. Hansch, in QSAR: Rational Approaches to the Design of Bioactive Compounds, C. Silipo and A. Vittoria, Eds., Elsevier, Amsterdam, 1991, pp. 3-10. New Perspectives in QSAR.
29. R. L. Lipnick and W. J. Dunn, in Quantitative Approaches to Drug Design, J. C. Dearden, Ed., Elsevier, Amsterdam, 1983, pp. 265-266. A MLAB Study of Aquatic Structure-Toxicity Relationships.
30. R. L. Lipnick, C. S. Pritzker, and D. L. Bentley, in QSAR and Strategies in the Design of Bioactive Compounds, J. K. Seydel, Ed., VCH Publishers, Weinheim, 1985, pp. 420-423. A.
31. R. L. Lipnick, in QSAR in Toxicology and Xenobiochemistry, M. Tichy, Ed., Elsevier, Amsterdam, 1985, pp. 39-52. Validation and Extension of Fish Toxicity QSARs and Interspecies Comparisons for Certain Classes of Organic Chemicals.
32. R. L. Lipnick, Trends Pharmacol. Set., 10, 265 (1989). Hans Horst Meyer and the Lipoid Theory of Narcosis.
33. M. Tichy, Ed., QSAR in Toxicology and Xenobiochemistry, Elsevier, Amsterdam, 1985. D. Hadzi and B. Jerman-Blazic, Eds., QSAR in Drug Design and Toxicology, Elsevier, Amsterdam, 1987.
34. B. Testa, Chem.-Biol. Interact., 34, 287 (1981). Structural and Electronic Factors Influenc-ing the Inhibition of Aniline Hydroxylation by Alcohols and Their Binding to Cytochrome P-450.
35. J. K. Seydel and K.-j. Schaper, Pharmacol. Ther., 15, 131 (1982). Quantitative Structure-Pharmacokinetic Relationships and Drug Design.
36. R. Purchase, J. Phillips, and B. G. Lake, BIBRA Bull., 29, 5 (1990). Structure-Activity Techniques in Toxicology.
37. R. Purchase, J. C. Phillips, and B. G. Lake, Food Chem. Toxicol., 28, 459 (1990). Structure-Activity Techniques in Toxicology.
38. F. Rippmann, Quant. Struct.-Act. Relat., 9,1 (1990). Hydrophobicity and Tumour Promot-ing Activity of Phorbol Esters.
39. E. L. Mehler and J. Gerhards, Mol. Pharmacol., 31, 284 (1987). Electronic Determinants of the Anti-inflammatory Action of Benzoic and Salicylic Acids.
40. J. C. Phillips, W. B. Gibson, J. Yam, C. L. Alden, and G. C. Hard, Food Chem. Toxicol., 28, 375 (1990). Survey of the QSAR and in Vitro Approaches for Developing Non-animal Methods to Supersede the in Vivo LD50 Test.
41. L. Turner, F. Choplin, P. Dugard, J. Hermens, R. Jaeckh, M. Marsmann, and D. Roberts, Toxicol, in Vitro, 1, 143 (1987). Structure-Activity Relationships in Toxicology and Eco-toxicology: An Assessment.
42. G. W. Adamson, D. Bawden, and D. T. Saggers, Pestic. Sci., 15, 31 (1984). Quantitative Structure-Activity Relationship Studies of Acute Toxicity LD50 in a Large Series of Herbici-dal Benzimidazoles.
43. A. V. Belik, V. V. Guseva, M. N. Lebedeva, N. P. Kozyreva, and N. S. Zefirov, Dokl. Akad. Nauk. SSSR. 310, 1144 (1990). Prediction of the Acute Toxicity of Benzo[g]quinoline Derivatives.
44. Q. Dai and C. Shi, Kexue Tangbao, 30, 52 (1985). Structure-Carcinogenic Activity Rela-tionship of Alkly-Substituted Polycyclic Aromatic Hydrocarbons by Pattern Recognition by Computer.
45. S. Borman, Chem. Engin. News, 68, (February 19) 20 (1990). New QSAR Techniques Eyed for Environmental Assessments.
46. M. G. Ford and D. J. Livingstone, Quant. Struct.-Act. Relat., 9, 107 (1990). Multivariate Techniques for Parameter Selection and Data Analysis Exemplified by a Study of Pyrethroid Neurotoxicity.
47. H. Kubinyi, J. Cancer Res. Clin. Oncol, 116, 529 (1990). Quantitative Structure-Activity Relationships (QSAR) and Molecular Modeling in Cancer Research.
48. D. R. Krewski, P. L. Carr, R. Anderson, and S. G. Gilbert, in Handbook of in Vivo Toxicity Testing, D. L. Arnold, H. C. Grice and D. R. Krewski, Eds., Academic Press, New York, 1990, pp. 555-579. Computer Applications in Toxicological Research.
49. N. Ramiller, Am. Lab., 16, (June) 78 (1984). Computer Assisted Studies in Structure-Activity Relationships.
50. P. P. Mager, Zentralbl. Pharmakol. Pharmakother. Lab., 121, 23 (1982). Computer Assisted Drug Design Univariate and Multivariate Structure-Activity Relationship Models.
51. K. Enslein, Pharmacol. Rev., 36, 1315 (1984). Estimation of Toxicoiogical Endpoints by Structure-Activity Relationships.
52. K. Enslein, B. W. Blake, M. E. Tomb, and H. H. Borgstedt, In Vitro Toxicol., 1, 33 (1986). Prediction of Ames Test Results by Structure-Activity Relationships.
53. K. Enslein, H. H. Borgstedt, B. W. Blake, and J. B. Hart, In Vitro Toxicol., 1, 129 (1987). Prediction of Rabbit Skin Irritation Severity by Structure-Activity Relationships.
54. K. Enslein, H. H. Borgstedt, M. E. Tomb, B. W. Blake, and J. B. Hart, Toxicol, lnd. Health, 3, 267 (1987). A Structure-Activity Prediction Model of Carcinogenicity Based on NCIJNTP Assays and Food Additives.
55. W. J. Dunn, Toxicol. Lett., 43, 277 (1988). QSAR Approaches to Predicting Toxicity.
56. J. W. McFarland and D. J. Gans, J. Med. Chem., 30,46 (1987). Cluster Significance Analysis Contrasted with Three Other Quantitative Structure-Activity Relationships Methods.
57. J. T. Chou and P. C. Jurs, J. Med. Chem., 22, 792 (1979). Computer-Assisted Structure-Activity Studies of Chemical Carcinogens. An N-Nitroso Compound Data Set.
58. P. C. Jurs, J. T. Chou, and M. Yuan, J. Med. Chem., 22, 476 (1979). Computer-Assisted Structure-Activity Studies of Chemical Carcinogens. A Heterogeneous Data Set.
59. P. C. Jurs, Drug Inf. J., 17, 219a (1983) Computer Assisted Studies of Structure-Activity Relationships Using Pattern Recognition.
60. P. C. Jurs, M. N. Hasan, D. R. Henry, T. R. Stouch, and E. K. Whaleupe, Fundam. Appl. Toxicol., 3, 343 (1983). Computer-Assisted Studies of Molecular Structure and Carcinogenic Activity.
61. P. C. Jurs, T. R. Stouch, M. Czerwinski, and J. N. Narvaez, J. Chem. Inf. Comput. Set., 25, 296 (1985). Computer-Assisted Studies of Molecular Structure-Biological Activity Relationships.
62. D. R. Henry, P. C. Jurs, and W. A. Denny, J. Med. Chem., 25, 899 (1982). Structure-Antitumor Activity Relationships of 9-Anilinoacridines Using Pattern Recognition.
63. M. Yuan and P. C. Jurs, Toxicol. Appl. Pharmacol., 52, 294 (1980). Computer-Assisted Structure-Activity Studies of Chemical Carcinogens: A Polyaromatic Hydrocarbon Data Set.
64. K. Yuta and P. C. Jurs, J. Med. Chem., 24, 241 (1981). Computer-Assisted Structure-Activity Studies of Chemical Carcinogens. Aromatic Amines.
65. G. Klopman, H. Grimberg, and A. J. Hopfinger, J. Theor. Biol., 79, 355 (1979). MINDOJ3 Calculations of the Conformation and Carcinogenicity of Epoxy Metabolites of Aromatic Hydrocarbons.
66. G. Klopman, Environ. Health Perspect., 61, 269 (1984). Predicting Toxicity through a Computer Automated Structure Evaluation Program.
67. G. Klopman and M. R. Frierson, Croat. Chim. Acta, 57, 1411 (1984), The α-Effect: A Theoretical Study Incorporating Solvent Effects.
68. G. Klopman and O. T. Macina, J. Theor. Biol., 113, 637 (1985). Use of the Computer Automated Structure Evaluation Program in Determining Quantitative Structure-Activity Relationships within Hallucinogenic Phenylalkylamines.
69. G. Klopman, K. Namboodiri, and A. N. Kalos, in Molecular Basis of Cancer, Part A: Macromolecular Structure, Carcinogens and Oncogenes, R. Rein, Ed., Alan R. Liss, 1985, pp. 287-298. Computer Automated Evaluation and Prediction of the Iball Index of Carcinogenicity of Polycyclic Aromatic Hydrocarbons.
70. G. Klopman, A. N. Kalos, and H. S. Rosenkranz, Mol. Toxicol, 1, 61 (1987). A Computer Automated Study of the Structure-Mutagenicity Relationships of Non-Fused-Ring Nitro-arenes and Related Compounds.
71. G. Klopman and O. T. Macina, Mol. Pharmacol, 31, 457 (1987). Computer-Automated Structure Evaluation of Anti-leukemic 9-Anilinoacridines.
72. G. Klopman and M. I. Dimayuga, J. Comput.-Aided Mol. Design, 4, 117 (1990). Computer Automated Structure Evaluation (CASE) of the Teratogenicity of Retinoids with the Aid of a Novel Geometry Index.
73. L. B. Kier and L. H. Hall, Molecular Connectivity in Chemistry and Drug Research, Aca-demic Press, New York, 1976.
74. L. H. Hall and L. B. Kier, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, pp. 367-422. The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Modeling.
75. J. G. Topliss and R. J. Costello, J. Med. Chem., 15, 1066 (1972). Chance Correlations in Structure-Activity Studies Using Multiple Regression Analysis.
76. D. F. V. Lewis, Manufact. Chem., 59, 22 (1988). Computer Prediction of Toxicity and Bioactivity.
77. G. R. Marshall and R. D. Cramer, Trends Pharmacol. Sci., 9, 285 (1988). Three-Dimensional Structure-Activity Relationships.
78. M. Rossi, J. Med. Chem., 26, 1246 (1983). Structural Studies of Metyrapone: A Potent Inhibitor of Cytochrome P-450.
79. M. Rossi, S. Markovitz, and T. Callahan, Carcinogenesis, 8, 881 (1987). Defining the Active Site of Cytochrome P-450: The Crystal and Molecular Structure of an Inhibitor, SKF-525A.
80. J. G. Vinter, A. Davis, and M. R. Saunders, J. Comput.-Aided Mol. Design, 1, 31 (1987). Strategic Approaches to Drug Design. I. An Integrated Software Framework for Molecular Modelling.
81. M.-P. Mingeot-Leclercq, A. Van Schepdael, R. Brasseur, R. Busson, H. J. Vanderhaeghe, P. J. Claes, and P. M. Tulkens, J. Med. Chem., 34, 1476 (1991). New Derivatives of Kanamycin B Obtained by Modifications and Substitutions in Position 6". In Vitro and Computer-Aided Toxicological Evaluation with Respect to Interactions with Phosphatidylinositol.
82. D. B. Boyd, Drug Int. J., 17,121 (1983). Quantum Mechanics in Drug Design: Methods and Applications.
83. D. B. Boyd, D. W. Smith, J. J. P. Stewart, and E. Wimmer, J. Comput. Chem., 9, 387 (1988). Numerical Sensitivity of Trajectories across Conformational Energy Hyper-surfaces from Geometry Optimized Molecular Orbital Calculations: AMI, MNDO and MNDOJ3.
84. D. B. Boyd, in Reviews in Computational Chemistry, Vol. 1, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, pp. 321-354. Aspects of Molecular Modeling.
85. J. J. P. Stewart, in Reviews in Computational Chemistry, Vol. 1, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, pp. 45-81. Semiempirical Molecular Orbital Methods.
86. M. C. Zerner, in Reviews in Computational Chemistry, Vol. 2. K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, pp. 313-365. Semiempirical Molecular Orbital Methods.
87. D. F. V. Lewis, C. loannides, and D. V. Parke, Toxicol. Lett., 45, 1 (1989). Prediction of Chemical Carcinogenicity from Molecular and Electronic Structure: A Comparison of M1NDOJ3 and CNDOJ2 Molecular Orbital Methods.
88. D. M. Sanderson and C. G. Earnshaw, Hum. Exp. Toxicol., 10, 261 (1991). Computer Prediction of Possible Toxic Action from Chemical Structure: The DEREK System.
89. D. F. V. Lewis, C. loannides, and D, V. Parke, in QSAR: Rational Approaches to the Design of Bioactive Compounds, C. Silipo and A. Vittoria, Eds., Elsevier, Amsterdam, 1991, pp. 525-527. COMPACT: A Form of Discriminant Analysis for the Identification of Potential Carcinogens.
90. D. F. V. Lewis, C. loannides, and D. V. Parke, ATLA, 18,91 (1990). The Safety Evaluation of Drugs and Chemicals by the Use of Computer Optimized Molecular Parametric Analysis of Chemical Toxicity (COMPACT).
91. D. F. V. Lewis, C. loannides, and D. V. Parke, Mutagenesis, 5, 433 (1990). A Prospective Toxicity Evaluation (COMPACT) on 40 Chemicals Currently Being Tested by the National Toxicology Program.
92. D. F. V. Lewis, in Animals and Alternatives in Toxicology, M. Balls, J. Bridges, and J. Southee, Eds., Macmillan, London, 1991. Computers and Mathematical Modelling.
93. D. F. V. Lewis, Frontiers Biotransform., 7, 90 (1991). Computer Modelling of Cytochromes P-450 and Their Substrates: A Rational Approach to the Prediction of Carcinogenicity.
94. B. K. Park and N. R. Kitteringham, Prog. Drug Metab., 11,1 (1988). Assessing Induction and Inhibition of Drug Metabolism in Man.
95. I. Shuster, Ed., Cytochrome P-450: Biochemistry and Biophysics, Taylor & Francis, London, 1989.
96. D. E. Ryan and W. Levin, Pharmacol. Ther., 45,153 (1990). Purification and Characteriza-tion of Hepatic Microsomal Cytochrome P-450.
97. M. Murray and G. F. Reidy, Pharmacol. Rev., 42, 85 (1990). Selectivity in the Inhibition of Mammalian Cytochromes P-450 by Chemical Agents.
98. G. G. Gibson and P. Skett, Introduction to Drug Metabolism, Chapman & Hall, London, 1986.
99. F. P. Guengerich and T. L. Macdonald, Ace. Chem. Res., 17, 9 (1984). Chemical Mecha-nisms of Catalysis by Cytochromes P-450: A Unified View.
100. F. P. Guengerich, Cancer Res., 48, 2946 (1988). Roles of Cytochrome P-450 Enzymes in Chemical Carcinogenesis and Cancer Chemotherapy.
101. F. P. Guengerich and T. L. Macdonald, PASEB J., 4, 2453 (1990). Mechanisms of Cytochrome P-450 Catalysis.
102. F. P. Guengerich, Trends Pharmacol. Sci., 12, 281 (1991). Molecular Advances for the Cytochrome P-450 Superfamily.
103. F. P. Guengerich and T. Shimada, Chem. Res. Toxicol., 4, 391 (1991). Oxidation of Toxic and Carcinogenic Chemicals by Human Cytochrome P-450 Enzymes.
104. D. F. V. Lewis, Drug. Metab. Rev., 17,1 (1986). Physical Methods in the Study of the Active Site Geometry of Cytochrome P-450.
105. D. W. Nebert and F. J. Gonzalez, Trends Pharmacol. Sci., 6, 160 (1985). Cytochrome P450 Gene Expression and Regulation.
106. D. W. Nebert and F. J. Gonzalez, Annu. Rev. Biochem., 56, 945 (1987). P450 Genes: Structure, Evolution and Regulation.
107. D. W. Nebert, D. R. Nelson, M. Adesnik, M. J. Coon, R. W. Estabrook, F. J. Gonzalez, F. P. Guengerich, 1. C. Gunsalus, E. F. Johnson, B. Kemper, W. Levin, I. R. Phillips, R. Sato, and M. R. Waterman, DNA, 8, 1 (1989). The P450 Superfamily: Updated Listing of All Genes and Recommended Nomenclature for the Chromosomal Loci.
108. D. W. Nebert and F. J. Gonzalez, Frontiers Biotransform., 2, 35 (1990). The P450 Gene Superfamily.
109. D. W. Nebert, D. R. Nelson, M. J. Coon, R. W. Estabrook, R. Feyereisen, Y. Fujii-Kuriyama, F. J. Gonzalez, F. P. Guengerich, I. C. Gunsalus, E. F. Johnson, J. C. Loper, R. Sato, M. R. Waterman, and D. J. Waxman, DNA Cell Biol., 10, 1 (1991). The P450 Superfamily: Update on New Sequences, Gene Mapping and Recommended Nomenclature.
110. D. R. Nelson and H. W. Strobel, Mol. Biol. EvoL, 4, 572 (1987). Evolution of Cytochrome P-450 Proteins.
111. F. J. Gonzalez, Pharmacol. Rev., 40, 243 (1988). The Molecular Biology of Cytochrome P450s.
112. F. J. Gonzalez and D. W. Nebert, Trends Genet., 6, 182 (1990). Evolution of the P450 Gene Superfamily.
113. D. V. Parke, Arch. Toxicol., 60, 5 (1987). Activation Mechanisms to Chemical Toxicity.
114. D. V. Parke, Regul. Toxicol. Pharmacol., 7, 220 (1987). Chemical Toxicity, Cytochromes P-450 and Computer Graphics.
115. C. loannides and D. V. Parke, Drug Metab. Rev., 22,1 (1990). The Cytochrome P450 I Gene Family of Microsomal Hemoproteins and Their Role in the Metabolic Activation of Chemicals.
116. C. loannides and D. V. Parke, Biochem. Pharmacol., 36, 4197 (1987). The Cytochromes P-448: A Unique Family of Enzymes Involved in Chemical Toxicity and Carcinogenesis.
117. D. V. Parke and C. loannides, in Comprehensive Medicinal Chemistry, J. B. Taylor, Ed., Vol. 5, Pergamon, Oxford, 1990. Toxicokinetics.
118. D. V. Parke, Frontiers Biotransform., 2, 1 (1990). Induction of Cytochromes P-450: General Principles and Biological Consequences.
119. D. V. Parke, Acta Pharm. Nord., 2, 231 (1989). Drug Metabolism in the Design and Safety Evaluation of New Drugs. The Scheele Memorial Lecture 1989.
120. A. I. Archakov and G. I. Bachmanova, Cytochrome P-450 and Active Oxygen, Taylor &c Francis, London, 1990.
121. L. S. Alexander and H. M. Goff, J. Chem. Educ, 59, 179 (1982). Chemicals, Cancer and Cytochrome P-450.
122. D. F. V. Lewis, C. loannides, and D. V. Parke, Biochem. Pharmacol., 35, 2179 (1986). Molecular Dimensions of the Substrate Binding Site of Cytochrome P-448.
123. D. F. V. Lewis, C. loannides, and D. V. Parke, Chem.-Biol. lnterac, 64, 39 (1987). Struc-tural Requirements for Substrates of Cytochromes P-450 and P-448.
124. A. Verloop, Drug. Des., 3, 133 (1972). The Use of Linear Free Energy Parameters and Other Experimental Constants in Structure-Activity Studies.
125. A. Verloop and J. Tipker, Pestic. Sci., 7, 379 (1976). Use of Linear Free Energy Related and Other Parameters in the Study of Fungicidal Selectivity.
126. J. C. Arcos and M. F. Argus, Adv. Cancer Res., 11, 305 (1968). Molecular Geometry and Carcinogenic Activity of Aromatic Compounds. New Perspectives.
127. J. C. Arcos, A. M. Conney, and N. P. Buu-Hoi, J. Biol. Chem., 236,1291 (1961). Induction of Microsomal Enzyme Synthesis by Polycyclic Aromatic Hydrocarbons of Different Molecular Sizes.
128. R. Kaliszan, H. Lamparczyk, and A. Radecki, Biochem. Pharmacol., 28, 123 (1979). A Relationship between Repression of Dimethylnitrosamine Demethylase by Polycyclic Aromatic Hydrocarbons and Their Shape.
129. D. V. Parke, C. loannides, and D. F. V. Lewis, Hum. Toxicol., 7, 397 (1988). Metabolic Activation of Carcinogens and Toxic Chemicals.
130. D. V. Parke, C. loannides, and D. F. V. Lewis, Polish J. Occup. Med., 3,15 (1990). Current Problems in the Evaluation of Chemical Safety.
131. D. V. Parke, D. F. V. Lewis, and C. loannides, in Risk Assessment of Chemicals in the Environment, M. L. Richardson, Ed., Royal Society of Chemistry, London, 1988. Current Procedures for the Evaluation of Chemical Safety.
132. R. W. Wald and G. Feuer, J. Med. Chem., 14,1081 (1971). Molecular Orbital Calculations on Coumarins and the Induction of Drug-Metabolizing Enzymes.
133. S. N. Mohammad, A. J. Hopfinger, and D. R. Bickers, J. Theor. Biol., 102, 323 (1983). Intrinsic Mutagenicity of Polycyclic Aromatic Hydrocarbons: A Quantitative Structure-Activity Study Based on Molecular Shape Analysis.
134. S. N. Mohammad, Mol. Pharmacol., 27, 1 (1985). Metabolic Activation and Car-cinogenicity of Extended Anilines and Aminoazo Compounds.
135. S. N. Mohammad, Indian J. Biochem. Biophys., 22, 56 (1985). M1NDOJ3 Calculations of Carcinogenic Activities of Polycyclic Hydrocarbons.
136. R. Benigni, C. Andreoli, and A. Giuliani, Carcinogenesis, 10, 55 (1989). Structure-Activity Studies of Chemical Carcinogens: Use of an Electrophilic Reactivity Parameter in a New QSAR Model.
137. R. Benigni, C. Andreoli, and A. Giuliani, in QSAR: Quantitative Structure-Activity Relationships in Drug Design, J. L. Fauchere, Ed., Alan R. Liss, New York, 1989. Structure-Activity Studies of Chemical Carcinogens in Non-generic Sets of Compounds.
138. G. Bakale, R. D. McCreary, and E. C. Gregg, Int. J. Quantum Chem., Quantum Biol. Symp., 9, 15 (1982). Quasifree Electron Attachment to Carcinogens.
139. G. Bakale and R. D. McCreary, Carcinogenesis, 8, 253 (1987). A Physico-chemical Screen-ing Test for Chemical Carcinogens: The kc Test.
140. G. G. Gibson, in Development of Drugs and Modern Medicines, J. Gorrod, Ed., Ellis Horwood, Chichester, 1986, pp. 253-266. Cytochrome P-450; From Biophysics to Pharmacology.
141. D. F. V. Lewis, C. loannides, and D. V. Parke, Toxicology, 65, 33 (1991). A Retrospective Study of the Molecular Toxicology of Benoxaprofen.
142. D. V. Parke, C. loannides, and D. F. V. Lewis, in Toxicology in Europe in the Year 2000. FEST Supplement, C. M. Hodel, Ed., Elsevier, Amsterdam, 1986, pp. 14-19. Structure-Activity Models for Toxicity Testing.
143. A. L. Parke, C. loannides, D. F. V. Lewis, and D. V. Parke, Inflammopharmacology, 1, 3 (1991). Molecular Pathology of Drug-Disease Interactions in Chronic Autoimmune Inflammatory Diseases.
144. A. L. Parke, C. loannides, and D. F. V. Lewis, Toxicol, in Vitro, 4, 680 (1990). Computer Modelling and Other in Vitro Tests in the Safety Evaluation of Chemicals-Strategic Applications.
145. A. L. Parke, C. loannides, and D. K V. Lewis, Can. J. Physiol. Pharmacol., 69, 537 (1991). The Role of Cytochromes P-450 in the Detoxication and Activation of Drugs and Other Chemicals.
146. A. Pullman and B. Pullman, Adv. Cancer Res., 3, 117 (1955). Electronic Structure and Carcinogenic Activity and Aromatic Molecules: New Developments.
147. B. Pullman, Electronic Aspects of Biochemistry, Academic Press, New York, 1962.
148. A. Pullman and B. Pullman, Quantum Biochemistry, Wiley, New York, 1963.
149. A. Pullman and B. Pullman, INSERM, 117, 51 (1983). Mechanism of Interaction of DNA with Carcinogens.
150. B. Pullman, Polycyclic Hydrocarbons Cancer, 2, 419 (1978). Polycyclic Hydrocarbon Carcinogenesis-An Overall View with Results of Hiickel Calculations on BP Epoxides.
151. B. Pullman, Int. J. Quantum Chem., 16, 669 (1979). Recent Developments on the Mecha-nism of Chemical Carcinogenesis by Aromatic Hydrocarbons.
152. L. P. Brown, D. F. V. Lewis, T. C. Orton, O. P. Flint, and G. G. Gibson, Xenobiotica, 19, 1471 (1989). Teratology of Phenylhydantoins in an in Vitro System: Molecular Orbital-Generated Quantitative Structure-Activity Relationships.
153. D. F. V. Lewis, Xenobiotica, 17,1351 (1987). Molecular Orbital Calculations and Quantita-tive Structure-Activity Relationships for Some Polyaromatic Hydrocarbons.
154. B. G. Lake, T.J. B. Gray, D. F. V. Lewis,J. A. Beamand, FC. D. Hodder, R. Purchase, and S. D. Gangolli, Toxicol. Ind. Health, 3, 165 (1987). Structure-Activity Relationships for Induction of Peroxisomal Enzyme Activities by Phthaiate Monoesters in Primary Rat Hepatocyte Cultures.
155. B. G. Lake, D. F. V. Lewis, and T. J. B. Gray, Arch. Toxicol., Suppl. 12, 217 (1988). Structure-Activity Relationships for Hepatic Peroxisome Proliferation.
156. D. F. V. Lewis, B. G. Lake, T. J. B. Gray, and S. D. Gangolli, Arch. Toxicol., Suppl. 11, i9 (1987). Structure-Activity Requirements for Induction of Peroxisomal Enzyme Activities in Primary Rat Hepatocyte Cultures.
157. D. F. V. Lewis, Chem.-Biol. Interact., 62, 271 (1987). Quantitative Structure-Activity Relationships in a Series of Alcohols Exhibiting Inhibition of Cytochrome P-450 Mediated Aniline Hydroxylation.
158. C. Le Page, M. Schaefer, A. M. Batt, and G. Siest, Dev. Biochem., 13,363 (1980). QSAR in a Series of Secondary Amines Derived from Perhexilline Maleate with Purified Phenobarbital-Induced Pig Liver Microsomal Cytochrome P-450.
159. G. H. Loew and R. F. Kirchner, J. Am. Chem. Soc, 97, 7388 (1975). Electronic Structure and Electric Field Gradients in Oxyhemoglobin and Cytochrome P-450 Model Compounds.
160. G. H. Loew, J. Phillips, J. Wong, L. Hjelmeland, and G. Pack, Cancer Biochem. Biophys., 2, 113 (1978). Quantum Mechanical Studies of Metabolism of Polycyclic Aromatic Hydrocarbons-Bay Region Reactivity as a Criterion for Carcinogenic Potency.
161. G. H. Loew, B. S. Sudhindra, and J. E. Ferrel, Chem.-Biol. Interact., 26, 75 (1979). Quan-tum Mechanical Studies of Polycyclic Aromatic Hydrocarbons and Metabolites-Correlations with Carcinogenesis.
162. G. H. Loew, B. H. Sudhindra, S. Burt, G. P. Pack, and R. MacElroy, Int. J. Quantum Chem., Quant. Biol. Symp., 6, 259 (1979). Aromatic Amine Carcinogenesis: Activation and Interaction with Nucleic Acid Bases.
163. G. H. Loew, B. S. Sudhindra, J. M. Walker, C. C. Sigman, and H. L. Johnson, J. Environ. Pathol. Toxicol., 2, 1069 (1979). Mutagenic Properties of Aniline Derivatives.
164. G. H. Loew, M. T. Poulsen, J. Ferrel, and D. Chaet, Chem.-Biol. Interact., 31, 319 (1980). Studies of Methyl Benzo[a]anthracenes: Metabolism and Correlations with Carcinogenicity.
165. G. H. Loew, E. Kurkjian, and M. Rebagliati, Chem.-Biol. Interact., 43, 33 (1983). Metabo-lism and Relative Carcinogenic Potency of Chloroethylenes: A Quantum Chemical Structure-Activity Study.
166. G, H. Loew, M. T. Poulsen, D. Spangier, and E. Kirkjian, Int.J. Quantum Chem., Quantum Biol. Symp., 10, 201 (1983). Structure-Activity Studies of Dialkylnitrosamines.
167. G. H. Loew, D. Spangier, and R. J. Spanggord, in QSAR in Toxicology and Xenobiochem-istry, M. Tichy, Ed., Elsevier, Amsterdam, 1985, pp. 111-126. Computer-Assisted Risk Assessment Mechanistic Structure Activity Studies of Mutagenic Nitroaromatic Compounds.
168. G. Long, J. D. McKinney, and L. G. Pedersen, Quant. Struct.-Act. Relat., 6, 1 (1987). Polychlorinated Dibenzofuran (PCDF) Binding to the Ah Receptor(s) and Associated Enzyme Induction. Theoretical Model Based on Molecular Parameters.
169. J. P. Lowe, Int. J. Quantum Chem., Quantum Biol. Symp., 9, 5 (1982). Theoretical Study of Relations between Bay-Region and K-Region Indices of Carcinogenicity.
170. D. F. V. Lewis and V. S. Griffiths, Xenobiotica, 17, 769 (1987). Molecular Electrostatic Potential Energies and Methylation of DNA Bases: A Molecular Orbital-Generated Quantitative Structure-Activity Relationship.
171. K. Korzekwa, W. Trager, M. Gouterman, D. Spangier, and G. H. Loew, J. Am. Chem. Soc, 107, 4273 (1985). Cytochrome P450 Mediated Aromatic Oxidations: A Theoretical Study.
172. A. Goldblum and G. H. Loew, J. Am. Chem. Soc, 107, 4265 (1985). Quantum Chemical Studies of Model Cytochrome P450 Oxidations of Amines. I. MNDO Pathways for Al-kylamine Reactions with Singlet and Triplet Oxygen.
173. B. B. Hasinoff, Biochim. Biophys. Acta, 829, 1 (1985). Quantitative Structure-Activity Relationships for the Reaction of Hydrated Electrons with Heme Proteins.
174. J. J. Kaufman, P. C. Hariharan, W. S. Koski, and K. Balasubramanian, Prog. Clin. Biol. Res., 172, 263 (1985). Quantum Chemical and Other Theoretical Studies of Carcinogens, Their Metabolic Activation and Attack on DNA Constituents.
175. S. M. Adams and L. S. Kaminsky, Mol. Pharmacol., 22, 459 (1982). Molecular Orbital Studies of Epoxide Stability of Carcinogenic Polycyclic Aromatic Hydrocarbon Diol Epoxides.
176. G. D. Berger and P. G. Seybold, Int.J. Quantum Chem., Quantum Biol. Symp., 6, 305 (1979). Substituent Effects in Chemical Carcinogenesis: Chrysene and Its Methyl Derivatives.
177. j. R. Collins, B. T. Luke, and G. H. Loew, Int.J. Quantum Chem., Quantum Biol. Symp., 13, 143 (1986). Putative Intermediates in the Adduct Formation between Ethylene and Cytochrome P-450: A Quantum Mechanical Study.
178. E. Yukawa, K. Kouno, Y. Ono, and Y. Ueda, Chem. Pharm. Bull., 28, 2593 (1980). Quan-tum Chemical Study on the Cytochrome P-450 Catalyzed Hydroxylation of Aromatic-Hydrocarbons.
179. A. T. Pudzianowski and G. H. Loew, J. Phys. Chem., 87, 1081 (1983). Hydrogen Ab-stractions from Methyl Groups by Atomic Oxygen. Kinetic Isotope Effects Calculated from MNDOJUHF Results and an Assessment of Their Applicability to Monooxygenase-Dependent Hydroxylations.
180. A. T. Pudzianowski and G. H. Loew, Int. J. Quantum Chem., 23,1257 (1983). Mechanistic Studies of Oxene Reactions with Organic Substrates: Reaction Paths on MNDO Enthalpy Surfaces-Models for Cytochrome P450 Oxidations.
181. L. L. Shipman, in Polynuclear Aromatic Hydrocarbons, R. Freudenthal and P. W. Jones, Eds., Raven Press, New York, 1976. Ab Initio Quantum Mechanical Characterization of the Ground Electronic State of Benzo[']pyrene. Implications for the Mechanism of Polynuclear Aromatic Hydrocarbon Oxidation to Epoxides by Cytochrome P-450.
182. I. A. Smith and P. G. Seybold, Int. J. Quantum Chem., Quantum Biol. Symp., 5, 311 (1978). Methylbenz[a]anthracenes: Correlations between Theoretical Reactivity Indices and Carcinogenicity.
183. L. von Szentpaly and C. Parkanyi, J. Mol. Struct., 151, 245 (1987). The MCS Model of Chemical Initiation of Cancer: PPP Calculations on Methylated and N-Heteroaromatic Polycycles.
184. D. Qianhuan, J. Mol. Struct., 149, 167 (1987). Di-region Theory for Carcinogenesis and Wholesale MO Calculation.
185. C. Lui, Z. Shi, Y. Wang, and S. Dai, Fend Kexui Xuebao, 1,19 (1981). Superdelocalizability and Carcinogenesis of Polyaromatic Hydrocarbons.
186. C. A. Reynolds and C. Thomson, Int. J. Quantum Chem., Quantum Biol. Symp., 11, 167 (1984). Ab Initio Calculations Relevant to the Mechanism of Chemical Carcinogenesis by N-Nitrosamines. 1. The Nitrosation of Amines.
187. C. A. Reynolds and C. Thomson, J Mol. Struct., 138, 131 (1986). Ab Initio Calculations on Mechanism of Chemical Carcinogenesis by N-Nitrosamines.
188. C. A. Reynolds and C. Thomson, Int. J. Quantum Chem., 30, 751 (1986). A Theoretical Study of N-Nitrosamine Metabolites: Possible Alkylating Species in Carcinogenesis by N,N'-Dimethylnitrosamine.
189. P. Politzer and P. R. Laurence, Carcinogenesis, 5, 845 (1984). Relationships between the Electrostatic Potential, Epoxide Hydrase Inhibition, and Carcinogenicity for Some Hydrocarbon and Halogenated Hydrocarbon Epoxides.
190. P. Politzer and J. S. Murray, Mol. Toxicol., 1, 1 (1987). Halogenated Hydrocarbon Epoxides: Some Predictive Methods for Carcinogenic Activity Based on Electronic Mechanisms.
191. P. R. Lawrence, T. R. Proctor, and P. Politzer, Int. J. Quantum Chem., 26, 425 (1984). Reactive Properties of rrans-Dichloro-oxirane in Relation to Carcinogenicities of Vinyl Chloride and trans-Dichloro-ethylene.
192. J. S. Murray and P. Politzer, Int. J. Quantum Chem., 31, 569 (1987). A Computational Study of Isomerization Equilibria: Relation to Vinyl Chloride Carcinogenicity.
193. P. Politzer and J. S. Murray, in Reviews in Computational Chemistry, Vol. 2, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, pp. 273-312. Molecular Electrostatic Potentials and Chemical Reactivity. D. F. V. Lewis, unpublished data.
194. C. Hansch, D. Kim, A. J. Leo, E. Novellino, C. Silipo, and A. Vittoria, CRC Crit. Rev. Toxicol., 19, 185 (1989). Toward a Quantitative Comparative Toxicology of Organic Compounds.
195. M. R. Frierson, G. Klopman, and H. S. Rosenkranz, Environ. Mutagen., 8, 283 (1986). Structure-Activity Relationships among Mutagens and Carcinogens: A Review. J. A. Ashby, personal communication.
196. J. D. McKinney, J. Fawkes, S. Joran, K. Chae, S. Oatley, R. E. Coleman, and W. Briner, Environ. Health Perspect., 61,41 (1985). 2,3,7,8-Terrachlorodibenzo-p-dioxin (TCDD) as a Potent and Persistent Thyroxine Agonist: A Mechanistic Model for Toxicity Based on Molecular Reactivity.
197. J. D. McKinney, K. Chae, S. J. Oatley, and C. C. F. Blake, J. Med. Chem., 28, 375 (1985). Molecular Interactions of Toxic Chlorinated Dibenzo-p-dioxins and Dibenzofurans with Thyroxine Binding Prealbumin.
198. P. Sjoberg, J. S. Murray, T. Brinck, P. Evans, and P. Politzer, J. Mol. Graphics, 8, 81 (1990). The Use of the Electrostatic Potential at the Molecular Surface in Recognition Interactions: Dibenzo-p-dioxins and Related Systems.
199. S. Safe, S. Bandiera, T. Sawyer, B. Zmudzka, G. Mason, M. Romkes, M. A. Denomme, J. Sparling, A. B. Okey, and T. Fujita, Environ. Health Perspect., 61, 21 (1985). Effects of Structure on Binding to the 2,3,7,8-TCDD Receptor Protein and AHH Induction-Halogenated Biphenyls.
200. K. Chae and J. D. McKinney, J. Med. Chem., 31, 357 (1988). Molecular Complexes of Thyroid Hormone Tyrosyl Rings with Aromatic Donors. Possible Relationship to Receptor Protein Interactions.
201. J. M. Blaney, E. C. Jorgensen, M. L. Connolly, T. E. Ferrin, R. Langridge, S. J. Oatley, J. M. Burridge, and C. C. F. Blake, J. Med. Chem., 25, 785 (1982). Computer Graphics in Drug Design: Molecular Modelling of Thyroid Hormone-Prealbumin Interactions.
202. J. D. McKinney, K. Chae, E. E. McConnell, and L. S. Birnbaum, Environ. Health Perspect., 60, 57 (1985). Structure-Induction versus Structure-Toxicity Relationships for Polychlori-nated Biphenyls and Related Aromatic Hydrocarbons.
203. J. D. McKinney, T. Darden, M. A. Lyerly, and L. G. Pedersen, Quant. Struct.-Act. Relat., 4, 166 (1985). PCB and Related Compound Binding to the the Ah Receptor(s): Theoretical Model Based on Molecular Parameters and Molecular Mechanics.
204. J. D. McKinney and L. G. Pedersen, Biochem. J., 240, 621 (1986). Biological Activity of Polychlorinated Biphenyls Related to Conformational Structure.
205. U. Rickenbacher, J. D. McKinney, S. J. Oatley, and C. C. F. Blake, Med. Chem., 29, 641 (1986). Structurally Specific Binding of Halogenated Biphenyls to Thyroxine Transport Protein.
206. L. G. Pedersen, T. A. Darden, S. J. Oatley, and J. D. McKinney, Med. Chem., 29, 2451 (1986). A Theoretical Study of the Binding of Polychlorinated Biphenyls (PCBs), Dibenzodioxins and Dibenzofuran to Human Plasma Prealbumin.
207. J. P. Whitlock, Trends Pharmacol Set., 10, 285 (1989). The Control of Cytochrome P-450 Gene Expression by Dioxin.
208. D. V. Parke, The Biochemistry of Foreign Compounds, Pergamon, Oxford, 1968.
209. T. A. Connors, in Carcinogenicity Testing: Principles and Problems, A. D. Dayan and R. W. Brimblecombe, Eds., MTP Press, Lancaster, 1978, pp. 65-76. Biochemical Mechanisms of Carcinogenicity.
210. H. S Rosenkranz and G. Klopman, Prog. Clin. Biol. Res., 209A, 71 (1986). Mutagens, Carcinogens and Computers. Daylight Chemical Information Systems, Irvine, Calif.
211. M. T. Nguyen and A. F. Hegarty, J. Chem. Soc, Perkin Trans. 2, 345 (1987). Ab Initio Calculations of the Acid-Catalysed Hydrolysis of N-Nitrosamines.
212. M. Poulsen, D. Spangler, and G. H. Loew, Mol. Toxicol., 1, 35 (1987). Nitrosamine Car-cinogen Activation Pathway Determined by Quantum Chemical Methods.
213. K. Balasubramanian, J. J. Kaufman, W. S. Koski, and A. T. Balaban, J. Comput. Chem., 1, 149 (1980). Computer Generation of Carcinogenic Benzenoid Hydrocarbons.
214. G. Kalopissis, Mutat. Res., 246, 45 (1991). Structure-Activity Relationships of Aromatic Amines in the Ames Salmonella typhimurium Assay.
215. A. F. Cuthbertson and C. Thomson, J. Mol. Graphics, 5, 92 (1987). Electrostatic Potentials of Tumour Promoters.
216. A. T. Maynard, L. G. Pedersen, H. S. Posner, and J. D. McKinney, Mol. Pharmacol., 29, 629 (1986). An Ab Initio Study of the Relationship between Nitroarene Mutagenicity and Electron Affinity.
217. W. G. Richards, Quantum Pharmacology, Butterworths, London, 1983.
218. L. B. Kier, MO Theory in Drug Research, Academic Press, New York, 1971.
219. A. M. Jeffery and R. M. J. Liskamp, Proc. Natl. Acad. Sci. USA, 83, 241 (1986). Computer Assisted Molecular Modelling of Tumor Promoters.
220. P. A. Wender, K. F. Koehler, N. A. Sharkey, M. L. Dell'Aquila, and P. M. Blumberg, Proc. Natl. Acad. Sci. USA, 83, 4214 (1986). Analysis of the Phorbol Ester Pharmacophore on Protein Kinase C: Guide to Design of Analogs.
221. A. Van Schepdael, R. Busson, H. J. Vanderhaeghe, P. J. Claes, L. Verbist, M. P. Mingeot-Leclercq, R. Brasseur, and P. M. Tulkens, J. Med. Chem., 34,1483 (1991). New Derivatives of Kanamycin B Obtained by Combined Modifications in Positions 1 and 6". Synthesis, Microbiological Properties, and In Vitro and Computer-Aided Toxicological Evaluation.
222. N. A. Sparrow, S. Afr. J. Sci., 85, 36 (1989). Tailoring Biologically Active Agents Using Computer Graphics.
223. P. G. Seybold and K. B. Lipkowitz, Int. J. Quantum Chem., 31, 847 (1987). An Empirical Force Field Examination of the peri Effect in Aromatic Hydrocarbon Carcinogenesis.
224. D. F. V. Lewis, Chem. Rev., 86, 1111 (1986). M1NDOJ3: A Review of the Literature.
225. M. M. Marsh and D. M. Jerina, J. Med. Chem., 21 1298 (1978). Calculated Properties of Arene Oxides of Biological Interest. I. Molecular Orbital Examination of Simple Models.
226. S. L. Rose and P. C. Jurs, J. Med. Chem., 25, 769 (1982). Computer-Assisted Studies of Structure-Activity Relationships of N-Nitroso Compounds Using Pattern Recognition.
227. D. M. Hirst, A Computational Approach to Chemistry, Blackwell, Oxford, 1990.
228. J. C. Phillips, R. Purchase, P. Watts, and S. D. Gangolli, Food Additives Contam., 4, 109 (1987). An Evaluation of the Decision Free Approach for Assessing Priorities for Safety Testing of Food Additives.
229. H. M. Wortelboer, C. A. de Kruif, W. I. de Boer, A. A. J. van lersel, H. E. Falke, and B. J. Blaauboer, Mol. Toxicol., 1, 373 (1987). Induction and Activity of Several Isoenzymes of Cytochrome P-450 in Primary Cultures of Rat Hepatocytes, in Comparison with in Vivo Data.