Development of quantitative structure-activity relationship (QSAR) models to predict the carcinogenic potency of chemicals. I. Alternative toxicity measures as an estimator of carcinogenic potency

Toxicology and Applied Pharmacology

Volumn 234, Issue 2, 2009, Pages 209-221

  Venkatapathy, Raghuraman ^a   Wang, Ching Yi ^b   Bruce, Robert Mark ^b   Moudgal, Chandrika ^b  

^a PEGASUS TECHNICAL SERVICES INC   (United States)

^b U S ENVIRONMENTAL PROTECTION AGENCY   (United States)

Author keywords

Cancer Potency Database (CPDB); Carcinogenic potency; Classification and Regression Trees (CART); Lethal Dose (LD50); Maximum Tolerated Dose (MTD); Mutagenicity; Octanol Water Partition Coefficient (logP); Oral Slope Factor (OSF); Toxicity Prediction by Komputer Assisted Technology (TOPKAT); Tumor Dose (TD50)

Indexed keywords

ALCOHOL DERIVATIVE; ALICYCLIC COMPOUND; AMINE; BENZENE DERIVATIVE; CARBAMIC ACID DERIVATIVE; CHEMICAL AGENT; ESTER; HETEROCYCLIC STEROID; HYDROCARBON; ORGANOPHOSPHATE;

ACCURACY; ARTICLE; BIOASSAY; CARCINOGEN TESTING; CARCINOGENIC POTENCY; CARCINOGENICITY; COMPUTER PROGRAM; DATA BASE; LD 50; LOWEST OBSERVED ADVERSE EFFECT LEVEL; MAXIMUM TOLERATED DOSE; MUTAGENICITY; NONHUMAN; ORAL SLOPE FACTOR; PARTITION COEFFICIENT; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RAT; STATISTICAL ANALYSIS; TOXICITY TESTING; TUMOR DOSE;

ALGORITHMS; ANIMALS; CARCINOGENICITY TESTS; CARCINOGENS; CHEMISTRY, PHYSICAL; FEMALE; LETHAL DOSE 50; MALE; MODELS, STATISTICAL; PREDICTIVE VALUE OF TESTS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RATS; REGRESSION ANALYSIS; SOLUBILITY;

RATTUS;

EID: 58149457545     PISSN: 0041008X     EISSN: 10960333     Source Type: Journal    
DOI: 10.1016/j.taap.2008.09.028     Document Type: Article

References (45)

1. Accelrys. 2001a. TOPKAT 6.0: User Guide. Oxford Molecular Ltd., Burlington, MA.
2. Accelrys. 2001b. TOPKAT 6.1: User Guide. Oxford Molecular Ltd., Burlington, MA.
3. Ames B.N. Mutagenesis and carcinogenesis: endogenous and exogenous factors. Environ. Mol. Mutagen. 14 Suppl. 16 (1989) 66-77
4. Ames B.N., Magaw R., and Gold L.S. Ranking possible carcinogenic hazards. Science. 236 4799 (1987) 271-280
5. Benigni R., Andreoli C., Cotta-Ramusino M., Giorgi F., and Gallo G. The electronic properties of carcinogens, and their role in SAR studies of noncongeneric chemicals. Toxicol. Modeling 1 (1995) 157-167
6. Bernstein L., Gold L.S., Ames B.N., Pike M.C., and Hoel D.G. Some tautologous aspects of the comparison of carcinogenic potency in rats and mice. Fundam. Appl. Toxicol. 5 1 (1985) 79-86
7. Breiman L., Friedman J.H., Olshen R.A., and Stone C.J. Classification and Regression Trees (1984), Wadsworth & Brooks, Pacific Grove, CA
8. 10s and DALYs: Part I - cancer effects. Risk Anal. 22 5 (2002) 931-946
9. Crouch E., Wilson R., and Zeise L. Tautology or not tautology?. J. Toxicol. Environ. Health. 20 1-2 (1987) 1-10
10. Farber E. The multistep nature of cancer development. Cancer Res. 44 10 (1984) 4217-4223
11. Enslein, K., 1998. QSTR applications in acute, chronic, and developmental toxicity, and carcinogenicity. In: in Molecular Toxicology, Reiss, C., Parvez, S., Labbe, G., Parvez, H. (Eds.), Advances in Molecular Toxicology, VSP, Utrecht, Netherlands, pp 141-164.
12. Fischer S.M., Floyd R.A., and Copeland E.S. Oxy radicals in carcinogenesis - a chemical pathology study section workshop. Cancer Res. 48 (1988) 3882-3887
13. Gaylor D.W., and Chen J.J. Relative potency of chemical carcinogens in rodents. J. Risk Anal. 6 3 (1986) 283-290
14. Ghose A.K., and Krippen G.M. Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions. J. Chem. Inf. Comput. Sci. 27 1 (1987) 21-35
15. Gold L.S. Carcinogenic Potency Database (2008). http://potency.berkeley.edu/cpdb.html Online: http://potency.berkeley.edu/cpdb.html
16. Gold L.S., and Zeiger E. Handbook of Carcinogenic Potency and Genotoxicity Databases (1997), CRC Press, New York. http://potency.berkeley.edu/cpdb.html Online: http://potency.berkeley.edu/cpdb.html
17. Gold L.S., Stern B.R., Slone T.H., Brown J.P., Manley N.B., and Ames B.N. Pesticide residues in food: investigation of disparities in cancer risk estimates. Cancer Lett. 117 2 (1997) 195-207
18. Gombar V.K. Quantitative structure-activity relationships in toxicology: From fundamentals to application. In: Reiss C., Parvez S., Labbe G., and Parvez H. (Eds). Advances in Molecular Toxicology (1998), VSP, Utrecht, Netherlands 125-199
19. Gombar V.K., and Enslein K. Assessment of n-octanol/water partition coefficient: when is the assessment reliable?. J. Chem. Inf. Comput. Sci. 36 6 (1996) 1127-1134
20. 50 on maximum tolerated dose for mutagens and nonmutagens. Risk Anal. 12 4 (1992) 525-533
21. HDi (Health Design, Inc.), 1995. Final Report to the U.S. Environmental Protection Agency, Cincinnati, Ohio in fulfillment of Contract No. 68-C4-0006. Health Designs Inc., Rochester, NY.
22. Hoel D.G., Haseman J.K., Hogan M.D., Huff J., and McConnell E.E. The impact of toxicity on carcinogenicity studies: implications for risk assessment. Carcinogenesis 9 11 (1988) 2045-2052
23. Krewski D., Murdoch D., and Withey J. Recent developments in carcinogenic risk assessment. Health Phys. 57 Suppl. 1 (1989) 313-324
24. Krewski D., Gaylor D.W., Soms A.P., and Szyszkowicz M. Correlation between carcinogenic potency and the maximum tolerated dose: implications for risk assessment. Issues in Risk Assessment, Vol. 1. Use of the Maximum Tolerated Dose in Animal Bioassays for Carcinogenicity (1993), National Academy Press, Washington, DC 111-171
25. Lewis D.F.V. Computer-assisted methods in the evaluation of chemical toxicity. Rev. Comput. Chem. 3 (1992) 173-222
26. Maurici D., Aardema M., Corvi R., et al. Carcinogenicity. Altern. Lab. Anim. 33 Suppl. 1 (2005) 177-182
27. Moudgal C.J., Venkatapathy R., Choudhury H., Bruce R.M., and Lipscomb J.C. Application of QSTRs in the selection of a surrogate toxicity value for a chemical of concern. Environ. Sci. Technol. 37 22 (2003) 5228-5235
28. 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., 1995. Assessment of effect levels of chemicals from quantitative structure-activity relationship (QSAR) models. Toxicol. Lett. 79 (1-3), 131-143.
29. NRC. Risk Assessment in the Federal Government: Managing the Process (1983), Academic Press, Washington, DC
30. NRC. Issues in Risk Assessment. Committee on Risk Assessment Methodology (1993), National Academy Press, Washington, DC
31. Parodi S., Taningher M., Boero P., and Santi L. Quantitative correlations amongst alkaline DNA fragmentation, DNA covalent binding, mutagenicity in the Ames test and carcinogenicity, for 21 compounds. Mutat. Res. 93 1 (1982) 1-24
32. 50: a proposed general convention for the numerical description of the carcinogenic potency of chemicals in chronic-exposure animal experiments. Environ. Health Perspect. 58 (1984) 1-8
33. 50. Risk Anal. 7 4 (1987) 437-447
34. Reith J.P., and Starr T.B. Experimental design constraints on carcinogenic potency estimates. J. Toxicol. Environ. Health. 27 3 (1989) 287-296
35. Reith J.P., and Starr T.B. Chronic bioassays: relevance to quantitative risk assessment of carcinogens. Regul. Toxicol. Pharmacol. 10 2 (1989) 160-173
36. Travis C.C., Pack S.A., Saulsbury A.W., and Yambert M.W. Prediction of carcinogenic potency from toxicological data. Mutat. Res. 241 1 (1990) 21-36
37. Travis C.C., Saulsbury A.W., and Pack S.A. Prediction of cancer potency using a battery of mutation and toxicity data. Mutagenesis. 5 (1990) 213-219
38. Travis C.C., Wang L.A., and Waehner M.J. Quantitative correlation of carcinogenic potency with four different classes of short-term data. Mutagenesis. 6 5 (1991) 353-360
39. Tsakovska I., Lessigiarska I., Netzeva T., and Worth A. Review of (Q)SARs for Mammalian Toxicity. Institute for Health and Consumer Protection (2006), European Chemicals Bureau, Ispra, Italy EUR 22486 EN
40. U.S. EPA. Guidelines for Carcinogen Risk Assessment. EPA/630/P-03/001F (2005), U.S. Environmental Protection Agency, Risk Assessment Forum, Washington, DC. http://cfpub.epa.gov/ncea/cfm/recordisplay.cfm?deid=116283 Online: http://cfpub.epa.gov/ncea/cfm/recordisplay.cfm?deid=116283
41. U.S. EPA. Integrated Risk Information System. U.S. Environmental Protection Agency (2008), National Center for Environmental Assessment, Washington, DC. http://cfpub.epa.gov/ncea/iris/index.cfm Online: http://cfpub.epa.gov/ncea/iris/index.cfm
42. Venkatapathy R., Moudgal C.J., and Bruce R.M. Assessment of the oral rat chronic lowest observed adverse effect level model in TOPKAT, a QSAR software package for toxicity prediction. J. Chem. Inf. Comput. Sci. 44 5 (2004) 1623-1629
43. Zeise L., Wilson R., and Crouch E.A. Use of acute toxicity to estimate carcinogenic risk. Risk Anal. 4 3 (1984) 187-199
44. Zeise L., Crouch E.A., and Wilson R. Reply to comments: on the relationship of toxicity and carcinogenicity. Risk Anal. 5 4 (1985) 265-270
45. Zeise L., Crouch E.A.C., and Wilson R. A possible relationship between toxicity and carcinogenicity. J. Am. College Toxicol. 5 2 (1986) 137-151