Comparison of supercritical fluid chromatographic methods to predict the skin permeability of pharmaceutical and cosmetic compounds.
J Chromatogr A
; 1692: 463855, 2023 Mar 15.
Article
en En
| MEDLINE
| ID: mdl-36796277
Supercritical fluid chromatography (SFC) was explored as an alternative for liquid chromatography to predict the skin permeability of pharmaceutical and cosmetic compounds. Nine dissimilar stationary phases were applied to screen a test set of 58 compounds. The experimental retention factors (log k), in addition to two sets of theoretical molecular descriptors, were applied to model the skin permeability coefficient. Different modelling approaches, i.e. multiple linear regression (MLR) and partial least squares (PLS) regression, were used. In general, the MLR models performed better than the PLS models for a given descriptor set. The results obtained on a cyanopropyl (CN) column provided the best correlation with the skin permeability data. The retention factors obtained on this column were included in a simple MLR model, together with the octanol-water partition coefficient and the number of atoms (r² = 0.81, RMSEC = 0.537 or 20.5% and RMSECV = 0.580 or 22.1%). The overall best MLR model included the chromatographic descriptor from a phenyl column and 18 descriptors (r² = 0.98, RMSEC = 0.167 or 6.2% and RMSECV = 0.238 or 8.9%). This model showed a good fit, on top of very good predictive features. However, stepwise MLR models with a reduced complexity could also be determined, with the best performance parameters obtained with the CN-column based retention and eight descriptors (r² = 0.95, RMSEC = 0.282 or 10.7% and RMSECV = 0.353 or 13.4%). SFC thus provides a suitable alternative to the liquid chromatographic techniques previously applied to model the skin permeability.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Cosméticos
/
Cromatografía con Fluido Supercrítico
Tipo de estudio:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
J Chromatogr A
Año:
2023
Tipo del documento:
Article
País de afiliación:
Bélgica
Pais de publicación:
Países Bajos