Determination of dermal absorption qsar/qsprs by brute force regression: Multiparameter model development with molsuite 2000

Journal of Toxicology and Environmental Health - Part A

Volumn 66, Issue 20, 2003, Pages 1927-1942

  Moody, Richard ^a   MacPherson, Hart ^b  

^a HEALTH CANADA   (Canada)

^b UNIVERSITY OF GUELPH   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; COMPUTER PROGRAM; DATA BASE; PARTITION COEFFICIENT; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SKIN ABSORPTION; SKIN PERMEABILITY; VALIDATION PROCESS;

UNIDENTIFIED AGENTS;

EID: 0242361653     PISSN: 15287394     EISSN: 10872620     Source Type: Journal    
DOI: 10.1080/713853951     Document Type: Article

References (26)

1. Abraham, M. H., Chadha, H. S., and Mitchell, R. C. 1995. The factors that influence skin penetration of solutes. J. Pharm. Pharmacol. 47:8-16.
2. Barratt, M. D. 1995. Quantitative structure activity relationships for skin permeability. Toxicol. In Vitro 9:27-37.
3. Bronaugh, R. L., Stewart, R. F., and Simon, M. 1986. Methods for in vitro percutaneous absorption studies. VII. Use of excised human skin. J. Pharm. Sci. 75:1094-1097.
4. Burden, F. R. 1997. Chemically intuitive molecular index based on the eigenvalues of a modified adjacency matrix. Quant. Struct.-Act.Relat. 16:309-314.
5. Cronin, M. T. D., Dearden, J. C., Moss, G. P., and Murray-Dickson, G. 1999. Investigation of the mechanism of flux across human skin in vitro by quantitative structure-permeability relationships. Eur. J. Pharm. Sci. 7:325-330.
6. Dearden, J. C., Cronin, M. T. D., Patel, H., and Raevsky, O. A. 2000. QSAR prediction of human skin permeability coefficients. J. Pharm. Pharmacol. 52(suppl.):221.
7. Degim, I. T., Pugh, W. J., and Hadgraft, J. 1998. Skin permeability data: Anomolous results. Int. J. Pharm. 170:129-133.
8. Flynn, G. L. 1990. Physicochemical determinants of skin absorption. In Principles of route-to-route extrapolations for risk assessment, eds. T. R. Gerrity and C. J. Henry, pp. 93-127. New York: Elsevier Science.
9. Frasch, H. F. 2002. A random walk model of skin permeation. Risk Anal. 22:265-276.
10. Frasch, H. F., and Landsittel, D. P. 2002. Regarding the sources of data analyzed with quantitative structure-skin permeability relationship methods [Commentary on "Investigation of the mechanism of flux across human skin in vitro by quantitative structure permeability relationships”]. Eur. J. Pharmaceut. Sci. 15:399-403.
11. Johnson, M. E., Blankschtein, D., and Langer, R. 1995. Permeation of steroids through human skin. J. Pharmaceut. Sci. 84:1144-1146.
12. Kier, L. B., and Hall, L. H. 1986. Molecular connectivity in structure-activity analysis. New York: John Wiley and Sons.
13. Kirchner, L. A., Moody, R. P., Doyle, E., Bose, R., Jeffery, J., and Chu, I. 1997. The prediction of skin permeability using physicochemical data. ATLA 25:359-370.
14. Lohninger, H., ed. 1999. Teach/me data analysis, pp. 111 and 126. Berlin: Springer Verlag.
15. Moody, R. P. 1999. Dermal penetration. In Occupational hazards of pesticide exposure. Sampling, monitoring, measuring, ed. D. Ecobichon, pp. 81-105. Philadelphia: Taylor & Francis.
16. Moss, G. P., Dearden, J. C., Patel, H., and Cronin, M. T. D. 2002. Quantitative structure-permeability relationships (QSPRs) for percutaneous absorption. Toxicol. In Vitro 16:299-317.
17. Patel, H., ten Berge, W., and Cronin, M. T. D. 2002. Quantitative structure-activity relationships (QSARs) for the prediction of skin permeation of exogenous chemicals. Chemosphere 48:603-613.
18. Poda, G. I., Landsittel, D. P., Brumbaugh, K., Sharp, D. S., Frasch, H. F., and Demchuk, E. 2001. Random sampling or "random” model in skin flux measurements? [Commentary on "Investigation of the mechanism of flux across human skin in vitro by quantitative structure-permeability relationships”]. Eur. J. Pharmaceut. Sci. 14:197-200.
19. Potts, R. O., and Guy, R. H. 1992. Predicting skin permeability. Pharm. Res. 9:663-669.
20. Roberts, M. S., Cross, S. E., and Pellett, M. A. 2002. Skin transport. In Dermatological and transdermal formulations, ed. K. A. Walters, pp. 89-195. New York: Marcel Dekker.
21. Vecchia, B. E., and Bunge, A. L. 2002a. Evaluating the transdermal permeability of chemicals. In Transdermal drug delivery systems, 2nd ed., eds. R. H. Guy and J. Hadgraft, pp. 25-55. New York: Marcel Dekker.
22. Vecchia, B. E., and Bunge, A. L. 2002b. Skin absorption databases and predictive equations. In Transdermal drug delivery systems, 2nd ed., eds. R. H. Guy and J. Hadgraft, pp. 57-141. New York: Marcel Dekker.
23. Vecchia, B. E., and Bunge, A. L. 2002c. Partitioning of chemicals into skin: Results and predictions. In Transdermal drug delivery systems, 2nd ed., eds. R. H. Guy and J. Hadgraft, pp. 143-198. New York: Marcel Dekker.
24. Weast, R. C., and Astle, M. J., eds. 1979. CRC handbook of chemistry and physics 48. Boca Raton, FL: CRC Press.
25. Wiechers, J. W. 1989. The barrier function of the skin in relation to percutaneous absorption of drugs. Pharm. Weekbl. (Sci.) 11:185-198.
26. Wilschut, A., ten Berge, W. F., Robinson, P. J., and McKone, T. E. 1995. Estimating skin permeation-The validation of 5 mathematical skin permeation models. Chemosphere 30:1275-1296