Document type
Journal articles
Document subtype
Full paper
Title
Algorithms for Skin Permeability Using Hydrogen Bond Descriptors: The Problem of Steroids.
Participants in the publication
M.H. Abraham (Author)
F. Martins (Author)
Dep. Química e Bioquímica
R.C. Mitchell (Author)
Summary
Several algorithms that use hydrogen bond descriptors have been published for the permeation of compounds from aqueous solution through human stratum corneum. In the present work, all the skin permeability coefficients, Kp in cm s-1 , used in these algorithms for non-steroids have been correlated through the Abraham equation to give a new algorithm:\nlog Kp = -5.241 +0.437R2 - 0.410pi2H - 1.631Sum alfa 2H - 3.286Sum beta 2H +2.012Vx (1)\n(n = 47, r2 = 0.9567, s.d. = 0.197, F = 181)\nwhere n is the number of solutes, r is the correlation coefficient, s.d. is the standard deviation, and F is the F-statistic. The solute descriptors are: R2 an excess molar refraction, pi2H the dipolarity/ polarizability, sum alfa 2H and sum beta 2H the overall or effective hydrogen-bond acidity and basicity, and Vx the McGowan characteristic volume. Equation 1 is a reasonably good predictor of log Kp values for steroids as given by Johnson et al, but not for those given by Scheuplein.
Date of Submisson/Request
1997-03-05
Date of Acceptance
1997-05-04
Date of Publication
1997
Institution
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DE LISBOA
Where published
Journal of Pharmacy and Pharmacology
Publication Identifiers
Publisher
Wiley- Blackwell
Number of pages
9
Starting page
858
Last page
865
Document Identifiers
DOI -
https://doi.org/10.1111/j.2042-7158.1997.tb06126.x