A validation study of the COMPACT and HazardExpert techniques with 40 chemicals

Mutation Research - Genetic Toxicology

Volumn 369, Issue 3-4, 1996, Pages 157-174

  Lewis, D F V ^a   Langley, G R ^b  

^a UNIVERSITY OF SURREY   (United Kingdom)

^b Dr Hadwen Trust for Humane Research   (United Kingdom)

Author keywords

Carcinogenicity; Computer optimized molecular parametric analysis of chemical toxicity (COMPACT); Drug test; Drug metabolizing enzyme; HazardExpert; Teratogenicity; Toxicity

Indexed keywords

AURAMINE; BENOXAPROFEN; BLEOMYCIN; CHEMICAL AGENT; CHLORDANE; CLOFIBRATE; COUMARIN; DACARBAZINE; DACTINOMYCIN; DAPSONE; DOXORUBICIN; DRUG; HALOTHANE; HEPTACHLOR; METHOTREXATE; PHENAZOPYRIDINE; PHENYLBUTAZONE; PHENYTOIN; RESERPINE; SACCHARIN; SEMUSTINE; THIOUREA; TRIMETHOPRIM; VINYL CHLORIDE;

ARTICLE; CARCINOGENICITY; COMPUTER ANALYSIS; MOLECULAR MODEL; MUTAGENICITY; NONHUMAN; PRIORITY JOURNAL;

EID: 0030581288     PISSN: 01651218     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0165-1218(96)90023-3     Document Type: Article

References (48)

1. Ackland M.J. Correlation between site specificity and electrophilic frontier values in the metabolic hydroxylation of aromatic substrates. Xenobiotica. 23:1993;1135-1144.
2. Ashby J., Paton D. The influence of chemical structure on the extent and sites of carcinogenesis for 522 rodent carcinogens and 55 different human carcinogen exposures. Mutation Res. 286:1993;3-74.
3. Brown S.J., Raja A.A., Lewis D.F.V. A comparison between COMPACT and HazardExpert, evaluations for 80 chemicals tested by the NTP/NCI rodent bioassay. Altern. Lab. Anim. 22:1994;482-500.
4. Ennever F.K., Noonan T.J., Rosenkranz H.S. The predictivity of animal bioassays and short-term genotoxicity tests for carcinogenicity and non-carcinogenicity to humans. Mutagenesis. 2:1987;73-78.
5. Gibson G.G., Chinje E., Kentish P., Lewis D.F.V. Peroxisome proliferators as cytochrome P450 inducers. Gibson G.G., Lake B.G. Peroxisomes: Biology and Importance in Toxicology and Medicine. 1993;119-136 Taylor and Francis, London.
6. Gombar V.K., Borgstedt H.H., Enslein K. A QSAR model of teratogenesis. Quant. Struct.-Act. Relatsh. 10:1991;306-322.
7. Gonzalez F.J., Gelboin H.V. Role of human cytochromes P450 in the metabolic activation of chemical carcinogens and toxins. Drug Metab. Rev. 26:1994;165-183.
8. Guengerich F.P. Roles of cytochrome P-450 enzymes in chemical carcinogenesis and cancer chemotherapy. Cancer Res. 48:1988;2946-2954.
9. Guengerich F.P., Kim D.H., Iwasaki M. Role of human cytochrome P-450IIEl in the oxidation of many low molecular weight cancer suspects. Chem. Res. Toxicol. 4:1991;168-179.
10. Hoeijmakers J.H.J., Lehman A.R. Nucleotide excision-repair among species. Tardiff, et al. Methods to Assess DNA Damage and Repair: Interspecies Comparisons. 1994;57-82 Wiley, Chichester.
11. Ingelman-Sundberg M., Johansson I., Terelius Y., Eliasson E., Ekstörm G., Bühler A.R., Lindros K.O. Ethanol-inducible CYP2EI: toxicological importance and regulation by nutrients. Parke, et al. Food, Nutrition and Chemical Toxicity. 1993;147-160 Smith-Gordon, London.
12. Ioannides C., Cheung Y.-L., Wilson J.P., Lewis D.F.V., Gray T.J.B. Importance of cytochrome P450 induction in chemical carcinogenesis: the case for 2-and 4-acetylaminofluorene. Chem. Res. Toxicol. 6:1993;535-541.
13. Kehrer J.P. Free radicals as mediators of tissue injury and disease. Crit. Rev. Toxicol. 23:1993;21-48.
14. Klopman G., Frierson M.R., Rosenkranz H.S. The structural basis of the mutagenicity of chemicals in salmonella typhimurium: the Gene-Tox Data Base. Mutation Res. 228:1990;1-50.
15. Lake B.G. Mechanism of carcinogenicity of peroxisome-proliferating drugs and chemicals. Ann. Rev. Pharmacol. Toxicol. 35:1995;483-507.
16. Lewis D.F.V. Computer-assisted methods in the evaluation of chemical toxicity. Rev. Computat. Chem. 3:1992;173-222.
17. Lewis D.F.V. Computer modelling of cytochromes P-450 and their substrates: a rational approach to the prediction of carcinogenicity. Front. Bio-transform. 7:1992;90-136.
18. Lewis D.F.V. Comparison between rodent carcinogenicity test results of 44 chemicals and a number of predictive systems. Reg. Toxicol. Pharmacol. 20:1994;215-222.
19. Lewis D.F.V. COMPACT and the importance of frontier orbitals in toxicity mediated by the cytochrome P450 mono-oxygenase system. Toxicol. Modelling. 1:1995;85-97.
20. Lewis D.F.V. The Cytochromes P450: Structure, Function and Mechanism. 1996;Taylor and Francis, London.
21. Lewis D.F.V., Lake B.G. The interaction of some peroxisome proliferators with the mouse liver peroxisome proliferator - activated receptor (ppar): a molecular modelling and QSAR study. Xenobiotica. 23:1993;79-96.
22. Lewis D.F.V., Ioannides C., Parke D.V. Prediction of chemical carcinogenicity from molecular and electronic structure: a comparison of MINDO/3 and CNDO/2 molecular orbital methods. Toxicol. Lett. 45:1989;1-13.
23. Lewis D.F.V., Ioannides C., Parke D.V., Walker R. Quantitative structure-activity relationships in some food mutagens. UKEMS Conference. Guildford :1993;29-31. March.
24. Lewis D.F.V., Ioannides C., Parke D.V. Validation of a novel molecular orbital approach (COMPACT) to the safety evaluation of chemicals by comparison with Salmonella mutagenicity and rodent carcinogenicity data evaluation by the US NCI/NTP. Mutation Res. 291:1993;61-77.
25. Lewis D.F.V., Ioannides C., Walker R., Parke D.V. Quantitative structure-activity relationships within a series of food mutagens. Food Addit. Contam. 12:1995;715-724.
26. Lewis D.F.V., Parker M.G., King R.J.B. Molecular modelling of the human estrogen receptor and ligand interactions based on site-directed mutagenesis and amino acid sequence homology. J. Steroid Biochem. Mol. Biol. 25:1995;55-65.
27. Lewis D.F.V., Ioannides C., Parke D.V. A retrospective evaluation of COMPACT predictions of the outcome of rodent carcinogenicity testing from the NTP rodent bioassay results of 40 chemicals. Environ. Health Perspect. 103:1995;178-184.
28. Lewis D.F.V., Moereels H., Lake B.G., Ionnides C., Parke D.V. Molecular modelling of enzymes and receptors involved in carcinogenesis: QSARs and COMPACT-3D. Drug Metab. Rev. 26:1994;261-285.
29. Lewis D.F.V., Ionnides C., Parke D.V. Molecular modelling of cytochrome CYP1A1: a putative access channel explains differences in induction potency between the isomers benzo(a)pyrene and benzo(e)pyrene and 2- and 4-acetylaminofluorene. Toxicol. Lett. 71:1994;235-243.
30. Liu P.T., Ioannides C., Shavila J., Symons A.M., Parke D.V. Effects of ether anaesthesia and fasting in various cytochromes P450 of rat liver and kidney. Biochem. Pharmacol. 45:1993;871-877.
31. Nebert D.W. The Ah locus: genetic differences in toxicity, cancer mutation and birth defects. Crit. Rev. Toxicol. 20:1989;153-174.
32. Nebert D.W., Petersen D.D., Fornace A.J. Cellular responses to oxidative stress: The [Ah] gene battery as a paradigm. Environ. Health Perspect. 88:1990;13-25.
33. Nebert D.W., Petersen D.D., Puga A. Human Ah locus polymorphism and cancer: inducibility of CYP1A1 and other genes by combustion products and dioxin. Pharmacogenetics. 1:1991;68-78.
34. Oberley L.W., Oberley T.D. Reactive oxygen species in the aetiology of cancer. Ioannides C., Lewis D.F.V. Drugs, Diet and Disease. Vol. 1: Mechanistic Approaches to Cancer. 1995;47-63 Ellis Horwood, London.
35. Parke D.V. Activation mechanisms to chemical toxicity. Arch. Toxicol. 60:1987;5-15.
36. Parke D.V. The cytochromes P450 and mechanisms of chemical carcinogenisis. Environ. Health Perspect. 102:1994;852-853.
37. Parke D.V., Ioannides C. Role of cytochromes P450 in mouse liver tumour production. Stevenson, et al. Mouse Liver Carcinogenesis: Mechanisms and Species Comparisons. 1990;215-230 Alan Liss, New York.
38. Parke D.V., Ioannides C. The effects of nutrition on chemical toxicity. Drug Metab. Rev. 26:1994;739-765.
39. Parke D.V., Ioannides C., Lewis D.F.V. Computer modelling and in vitro tests in the safety evaluation of chemicals - strategic applications. Toxicol. In Vitro. 4:1990;680-685.
40. Perrin D.D., Dempsey B., Serjeant E.P. pKa Prediction for Organic Acids and Bases. 1981;Chapman and Hall, London.
41. Phillips J.C., Anderson D. Predictive toxicology. Occupant. Health Rev. 1993;27-30. January/February.
42. Politzer P., Laurence P.R. Relationships between the electrostatic potential, epoxide hydrase inhibition and carcinogenicity for some hydrocarbon and halogenated hydrocarbon epoxides. Carcinogenesis. 5:1984;845-848.
43. Porter T.D., Coon M.J. Cytochrome P-450: multiplicity of isoforms, substrates and catalytic and regulatory mechanisms. J. Biol. Chem. 266:1991;13469-13472.
44. Rekker R.F. The Hydrophobic Fragmental Constant. 1977;Elsevier, Amsterdam.
45. Smith M., Hepburn P.A. Experimental animal diets - toxicological implications in safety evaluation studies. Parke, et al. Food, Nutrition and Chemical Toxicity. 1993;119-127 Smith-Gordon, London.
46. Smithing M.P., Darvas F. Finley, et al. Food Safety Assessment. 1992;191-200 American Chemical Society, Washington.
47. Shimada T., Yamazaki H., Mimura M., Inui Y., Guengerich F.P. Interindividual variations in human liver cytochrome P-450 enzymes involved in the oxidation of drugs, carcinogens and toxic chemicals. J. Pharmacol. Exp. Ther. 270:1994;414-423.
48. Stoloff L. An analysis of the 1987 list of IARC-identified human carcinogens and the correlated animal studies. Reg. Toxicol. Pharmacol. 15:1992;10-13.