Assessment of the oral rat chronic lowest observed adverse effect level model in TOPKAT, a QSAR software package for toxicity prediction

Journal of Chemical Information and Computer Sciences

Volumn 44, Issue 5, 2004, Pages 1623-1629

  Venkatapathy, R ^a   Moudgal, C J ^a   Bruce, R M ^a  

^a U S ENVIRONMENTAL PROTECTION AGENCY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOLOGICAL EFFECTS; MUTAGENICITY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR); TOXICITY PREDICTION;

BIOASSAY; COMPUTER SOFTWARE; DATA REDUCTION; DATABASE SYSTEMS; ESTIMATION; MUTAGENESIS; SKIN;

TOXICITY;

ANIMAL; ARTICLE; DOSE RESPONSE; ORAL DRUG ADMINISTRATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RAT; TOXICITY TESTING;

ADMINISTRATION, ORAL; ANIMALS; DOSE-RESPONSE RELATIONSHIP, DRUG; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RATS; TOXICITY TESTS;

EID: 5444247426     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci049903s     Document Type: Article

References (28)

1. Guidelines for Exposure Assessment: 1992. U.S. Environmental Protection Agency, Risk Assessment Forum, No. EPA/600Z-92/001. USEPA: Washington, DC, 1992.
2. Lewis, D. F. V. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1992; Vol. III.
3. Gombar, V. K. In Advances in Molecular Toxicology; Reiss, C., Labbe, G., Parvez, H., Eds.; VSP: Utrecht, Netherlands, 1998; pp 125-199.
4. Purcell, W. P.; Bass, G. E.; Clayton, J. M. Strategy of Drug Design: A Guide to Biological Activity; Wiley: New York, 1973.
5. Lewis, D. F. V.; Ioannides, C.; Parke, D. V. In Proceedings of the Conference on Predicting Chemical Carcinogenesis in Rodents (Research Triangle Park, NC); National Institute of Environmental Health Sciences: Washington, DC, 1992; pp 45-49.
6. Lewis, D. F. V.; Ioannides, C.; Parke, D. V. Mutat. Res. 1993, 291, 61-77.
7. Dearden, J. C.; Barrett, M. D.; Benigni, R.; Bristol, D. W.; Combes, R. D.; Cronin, M. T. D.; Judson, P. N.; Payne, M. P.; Richard, A. M.; Tichy, M.; Worth, A. P.; Yourick, J. J. ATLA, Altern. Lab. Anim. 1997, 25, 223-252.
8. Wang, S.; Milne, G. W. Chem. Res. Toxicol. 1993, 6, 748-753.
9. Richard, A. M. Mutat. Res. 1994, 305, 73-97.
10. Richard, A. M. Mutat. Res. 1998, 400, 493-507.
11. Moudgal, C. J.; Venkatapathy, R.; Choudhury, H.; Bruce, R. M.; Lipscomb, J. C. Environ. Sci. Technol. 2003, 37, 5228-5235.
12. Integrated Risk Information System, 2002. National Center for Environmental Assessment, U.S. Environmental Protection Agency: Washington, DC, 2002.
13. Health Effects Assessment Summary Tables, 1997. Office of Emergency and Remedial Response, U.S. Environmental Protection Agency: Washington, DC, 1997; NTIS No. PB97-921199.
14. Provisional Toxicity Database, 2003. National Center for Environmental Assessment, U.S. Environmental Protection Agency: Cincinnati, OH, 2003.
15. TOPKAT User Guide 6.1; Accelrys, Inc.: Burlington, MA, 2001.
16. Hall, L. H.; Mohney, B.; Kier, L. B. J. Chem. Inf. Comput. Sci. 1991, 31, 76-82.
17. TOPKAT 5.0 Reference Manual; HDi Inc.: Rochester, NY, 1997.
18. Fujita, T.; Iwasa, J.; Hansch, C. J. Am. Chem. Soc. 1964, 86, 5175-5180.
19. Kier, L. B. Quant. Struct. - Act. Relat. 1986, 5, 1-7.
20. Mumtaz, M. M.; Knauf, L. A.; Reisman, D. J.; Peirano, W. B.; DeRosa, C. T.; Gombar, V. K.; Enslein, K.; Carter, J. R.; Blake, B. W.; Huque, K. I.; Ramanujam, V. M. S. Toxicol. Lett. 1995, 79, 131-143.
21. Final Report to the U. S. Environmental Protection Agency (Cincinnati, OH, in fulfillment of Contract No. 68-C4-0006); HDi Inc.: Rochester, NY, 1995.
22. Enslein, K. In Advances in Molecular Toxicology; Reiss, C., Labbe, G., Parvez, H., Eds.; VSP: Utrecht, Netherlands, 1998; pp 141-164.
23. TOPKAT User Guide 6.0; Oxford Molecular Ltd.: Oxford, U.K., 2001.
24. Weininger, D. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
25. Gombar, V. K.; Enslein, K. J. Chem. Inform. Comput. Sci. 1996, 36, 1127-1134.
26. Gombar, V. K. GlaxoSmithKline, Research Triangle Park, NC, personal communication, 2001.
27. National Pesticide Information Retrieval System. Online, http:// ceris.purdue.edu/npirs/index.html (accessed Nov 2003).
28. Pesticide Assessment Guidelines, Subdivision F. Hazard Evaluation: Human and Domestic Animals; Office of Prevention, Pesticides and Toxic Substances, Hazard Evaluation Division, U.S. Environmental Protection Agency, U.S. Government Printing Office: Washington, DC, 1984.