Permeability coefficients and vapor pressure determination for fragrance materials

Objective This study aims to correlate new experimental data relevant to the description of the combined evaporation/permeation process of a perfume applied onto the skin. Methods The vapor pressure data was measured by thermogravimetric analysis (TG‐DTA). The Antoine constants and the Clarke & Glew parameters were determined for the same set of fragrance molecules to describe its low vapor pressures at new temperature ranges. The permeability coefficient of a set of 14 fragrance molecules in ethanolic solution was determined by Franz diffusion cell experiments, using porcine skin. The samples were analyzed by gas chromatography with a flame ionization detector (GC/FID) and high‐performance liquid chromatography with UV visible detector (HPLC/UV). A QSAR model was proposed to correlate the experimental data. Results The Antoine constants were determined and presented low standard deviations. The Clarke & Glew physically significant parameters were obtained along with its statistical analysis. The fitting is good since the magnitude order is in accordance with the literature, associated with the low correlation between the estimated parameters and low standard deviations. The presented correlation, based on a mixture using only ethanol as solvent, showed better results than previous QSAR models with a standard relative deviation (σr) of 0.190, a standard error (SE) of 0.397, and a determination coefficient (R2) of 0.7786. Conclusion The dataset is still small compared to larger and more general QSAR models; however, it is much more specific as to the type of solvent and class of materials studied. This work represents an advance for the modeling of the perfume diffusion process since it specifies important properties that until then had been treated in a more general way.