Multiscale modeling of molecule transport through skin’s deeper layers

Verma, Nitu; Gajula, Kishore; Gupta, Rakesh; Rai, Beena

doi:10.1016/j.comtox.2023.100267

Cited by 4 publications

(5 citation statements)

References 53 publications

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“…Our results showed that IMAS offers good predictive performance with an accuracy range of approximately twofold, and markedly mitigates the overestimation level of msDA for chemicals with high C wat sat (> 57.0 mg/cm 3 ) compared to Kroes' methodology, suggesting that IMAS could be a valuable tool for predicting DAs for highly hydrophilic chemicals. To reliably predict DA, several mathematical models require at least partition (K) and diffusive (D) coefficients as parameters (Grégoire et al, 2021;Verma et al, 2023). However, few QSPR models provide reliable K and D predictions owing to limited datasets compared with Kp.…”

Section: Discussionmentioning

confidence: 99%

“…The benzene ring's aliphatic nature makes it highly partitionable to the skin. Furthermore, the diffusivity of benzene rings in the skin is higher than chain-type structures with the same MW owing to the small molecular radius (Potts and Guy, 1992;Verma et al, 2023). Therefore, three chemicals which have cyclic structures are expected to have high permeability for the same reason as the benzene ring.…”

Section: Discussionmentioning

confidence: 99%

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Integrating mathematical approaches (IMAS): Novel methodology for predicting dermal absorption rates of chemicals under finite dose conditions

Kunita,

Nishijima,

Todo

et al. 2024

J. Toxicol. Sci.

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Quantitative structure permeation relationship (QSPR) models have gained prominence in recent years owing to their capacity to elucidate the influence of physicochemical properties on the dermal absorption of chemicals. These models facilitate the prediction of permeation coefficient (Kp) values, indicating the skin permeability of a chemical under infinite dose conditions. Conversely, obtaining dermal absorption rates (DAs) under finite dose conditions, which are crucial for skin product safety evaluation, remains a challenge when relying solely on Kp predictions from QSPR models. One proposed resolution involves using Kroes' methodology, categorizing DAs based on Kp values; however, refinement becomes necessary owing to discreteness in the obtained values. We previously developed a mathematical model using Kp values obtained from in vitro dermal absorption tests to predict DAs. The present study introduces a new methodology, Integrating Mathematical Approaches (IMAS), which combines QSPR models and our mathematical model to predict DAs for risk assessments without conducting in vitro dermal absorption tests. Regarding 40 chemicals (76.1 ≤ MW ≤ 220; −1.4 ≤ Log K o/w ≤ 3.1), IMAS showed that 65.0% (26/40) predictions of DA values were accurate to within twofold of the observed values in finite dose experiments. Compared to Kroes' methodology, IMAS notably mitigated overestimation, particularly for hydrophilic chemicals with water solubility exceeding 57.0 mg/cm 3 . These findings highlight the value of IMAS as a tool for skin product risk assessments, particularly for hydrophilic compounds.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Integrating mathematical approaches (IMAS): Novel methodology for predicting dermal absorption rates of chemicals under finite dose conditions

Kunita,

Nishijima,

Todo

et al. 2024

J. Toxicol. Sci.

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“…Transport through such zones can be difficult, and nanoparticles can bec trapped between these layers, as presented in Figure 3. Nanoparticles entrapped in s zones do not participate in the flow, which affects the global permeability of the substa [23]. Considering the complex problem of variable wettability and its influence on the p nomena occurring during nanoparticle diffusion, flow modeling is difficult.…”

Section: Introductionmentioning

confidence: 99%

“…Transport through such zones can be difficult, and nanoparticles can become trapped between these layers, as presented in Figure 3. Nanoparticles entrapped in such zones do not participate in the flow, which affects the global permeability of the substance [23]. Which phenomenon, when it occurs, and how it affects the overa particles are fundamental issues when describing the transport of na the stratum corneum.…”

Section: Introductionmentioning

confidence: 99%

“…Transport through such zones can be difficult, and nanop trapped between these layers, as presented in Figure 3. Nanoparticle zones do not participate in the flow, which affects the global permeabi [23]. Considering the complex problem of variable wettability and its in nomena occurring during nanoparticle diffusion, flow modeling is diffi lacks both experimental data and correlations derived from them to wettability characteristics of layers can affect the nanoparticle diff would provide valuable input for the global modeling of nanocarrier structures and contribute to the development of effective, non-invasi methods.…”

Section: Introductionmentioning

confidence: 99%

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The Influence of the Variable Wettability Characteristics of Layers on the Transport of Nanoparticles in the Context of Drug Delivery in Skin Structures

Błaszczyk,

Przybysz,

Budzyń

2024

IJMS

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The rapid development of nanotechnology has offered the possibility of creating nanosystems that can be used as drug carriers. The use of such carriers offers real opportunities for the development of non-invasive drug delivery through skin structures. However, in addition to the ability to create suitable nanocarriers, it is also necessary to know how they move through dermal layers. The human skin consists of layers with different wettability characteristics, which greatly complicates how introduced substances move through it. In this work, an experimental study of the diffusion process of nanoparticles through partitions with different wettability properties was carried out. Conventional diffusion tests using Franz chambers were used for this purpose. We quantified how the wettability of the barrier, the number of layers, and their mutual configuration affect the transport of nanoparticles. Based on the results, an analysis of the phenomena taking place, depending on the wettability of the partition, was carried out. A model relationship was also proposed to determine the effective diffusion coefficient, taking into account the influence of the wettability and porosity of the barrier.

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A compartment model to predict in vitro finite dose absorption of chemicals by human skin

Fisher,

Evans,

Bunge

et al. 2024

Chemosphere

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Multiscale modeling of molecule transport through skin’s deeper layers

Cited by 4 publications

References 53 publications

Integrating mathematical approaches (IMAS): Novel methodology for predicting dermal absorption rates of chemicals under finite dose conditions

Integrating mathematical approaches (IMAS): Novel methodology for predicting dermal absorption rates of chemicals under finite dose conditions

The Influence of the Variable Wettability Characteristics of Layers on the Transport of Nanoparticles in the Context of Drug Delivery in Skin Structures

A compartment model to predict in vitro finite dose absorption of chemicals by human skin

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