Computational Modelling of the Impact of Evaporation on In-Vitro Dermal Absorption
Benjamin N Deacon1, Samadhi Silva1, Guoping Lian1,2
1School of Chemistry and Chemical Engineering, University of Surrey, Guildford, GU2 7XH, U.K.
Pharmaceutical Research
|October 7, 2024
Summary
This study developed an in-silico model to predict volatile compound evaporation and skin absorption. The model accurately simulates dermal delivery, improving predictions for personal care products and drugs.
Area of Science:
- Dermal absorption and pharmacokinetics
- Computational modeling and simulation
- Volatile compound dynamics
Background:
- Volatile compounds are prevalent in personal care products and dermatological drugs.
- Understanding their evaporation is critical for assessing skin delivery, bioavailability, efficacy, and safety.
Purpose of the Study:
- To develop an in-silico model simulating the impact of volatile compound evaporation on dermal absorption.
- To enhance the prediction of skin permeation for volatile substances.
Main Methods:
- Modeled volatile evaporation using vapor pressure as the primary factor, treating it as a passive diffusion process.
- Integrated the evaporation model with a physiologically based pharmacokinetic (PBPK) model for skin permeation.
- Validated the integrated model against in vitro permeation data.
Main Results:
- The evaporation-PBPK model demonstrated improved prediction accuracy when accounting for evaporation.
- Achieved good agreement for evaporative loss distribution and overall percutaneous absorption.
- Outperformed existing in-silico models in comparative analyses.
Conclusions:
- Successfully predicted volatile permeant evaporation under in vitro conditions using a mechanistic model.
- Incorporating evaporation into PBPK modeling significantly enhanced the prediction of dermal delivery.
- The model provides a valuable tool for evaluating volatile compounds in dermatological applications.
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