ArticlePharmaceutical research2015
In silico prediction of percutaneous absorption and disposition kinetics of chemicals.
Article in Pharmaceutical research, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed, 53 citations in OpenAlex.
- Skin physiologically based pharmacokinetic modeling: current research progress, software comparison, and future perspectives.Drug delivery · 2026Review
- Incorporating a dermal absorption route into high throughput toxicokinetic modeling.Journal of exposure science & environmental epidemiology · 2026Article
- Advancing transdermal drug delivery using translational data and mechanistic based modeling.Drug delivery and translational research · 2026Article
- Advances in the application of computational toxicology in cosmetic safety assessment.Archives of toxicology · 2026Review
- An open-source framework for physiologically-based pharmacokinetic modeling of kinetics in the female reproductive tract.Frontiers in pharmacology · 2026Article
- Mechanistic Modelling of Lidocaine and Prilocaine Absorption from EMLA Cream upon Topical Application using Physiologically Based Pharmacokinetic Modelling.AAPS PharmSciTech · 2025Article
- Characterizing local and systemic exposure to clobetasol propionate in healthy subjects and patients with atopic dermatitis.British journal of clinical pharmacology · 2025Article
- LION Data: A roaring transformation in data visualisation.Computers & chemical engineering · 2025Article
- Hydrogels and nanogels: effectiveness in dermal applications.Beilstein journal of nanotechnology · 2025Review
- Computational Modelling of the Impact of Evaporation on In-Vitro Dermal Absorption.Pharmaceutical research · 2024Article
- A database of chemical absorption in human skin with mechanistic modeling applications.Scientific data · 2024Article
- Progress in Topical and Transdermal Drug Delivery Research-Focus on Nanoformulations.Pharmaceutics · 2024Review
- In Silico Study on the Contribution of the Follicular Route to Dermal Permeability of Small Molecules.Pharmaceutical research · 2024Article
- Model-Informed Drug Development: In Silico Assessment of Drug Bioperformance following Oral and Percutaneous Administration.Pharmaceuticals (Basel, Switzerland) · 2024Review
- Article
- A regression analysis using simple descriptors for multiple dermal datasets: Going from individual membranes to the full skin.Journal of applied toxicology : JAT · 2023Article
- Multi-phase multi-layer mechanistic dermal absorption (MPML MechDermA) model to predict local and systemic exposure of drug products applied on skin.CPT: pharmacometrics & systems pharmacology · 2022Article
- Inverse Mechanistic Modeling of Transdermal Drug Delivery for Fast Identification of Optimal Model Parameters.Frontiers in pharmacology · 2021Article
- Physiologically Based Pharmacokinetic Modeling of Transdermal Selegiline and Its Metabolites for the Evaluation of Disposition Differences between Healthy and Special Populations.Pharmaceutics · 2020Article
- Predicting Transdermal Fentanyl Delivery Using Mechanistic Simulations for Tailored Therapy.Frontiers in pharmacology · 2020Article
Corrections and comments
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Authors and funding
4 authors at 3 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
purposeTo develop in-silico model for predicting percutaneous absorption and disposition kinetics of chemicals in skin layers so as to facilitate the design of transdermal drug delivery systems and skin care products, and risk assessment of occupational or consumer exposure.
methodsA general-purpose computer model for simulating skin permeation, absorption and disposition kinetics in the stratum corneum, viable dermis and dermis has been developed. Equations have been proposed for determining the partition and diffusion properties of chemicals by considering molecular partition, binding and mobility in skin layers. In vitro skin penetration data of 12 chemicals was used to validate the model.
resultsThe observed and simulated permeation and disposition in skin layers were compared for 12 tested chemicals. For most tested chemicals, the experimental and model results are in good agreement with the coefficient of determination >0.80 and relative root mean squared error <1.20. The disposition kinetic parameters of the maximum concentration and the area under the curve in the viable epidermis and dermis initially increased with hydrophobicity, but reached maxima and then decreased with further increase of hydrophobicity.
conclusionsBy considering skin physiological structure and composition, the partition and diffusion properties of chemicals in skin layers are determined. This allows in-silico simulation of percutaneous permeation, absorption and disposition kinetics of wide chemical space. The model produced results in good agreement with experimental data of 12 chemicals, suggesting a much improved framework to support transdermal delivery of drug and cosmetic actives as well as integrated risk assessment.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.