Authored by the Simon group - Providing more effective and affordable health care

Laboratory Online is a series of educational and interactive modules offered by the Simon group. The purpose of the project
is to enhance knowledge in drug-delivery technologies and underlying engineering principles.

Within this user-friendly environment, practitioners and researchers can enter their own process parameter values in
corresponding boxes (or use the default quantities provided). The findings of the simulation study are monitored in real-time by pressing
the red-shaded button near the bottom of the page.

PBPK Modeling of Chemical Warfare Agents in the Gaseous Phase

Contribution by L. Simon and F. Fasina

A multiscale PBPK model is developed to simulate inhalation and dermal exposure to chemical warfare agents (in the gaseous phase) and their distribution to individual organs and tissues. In this model, the skin is represented by the epidermis (stratum corneum and viable epidermis) and the dermis. Fick's second law of diffusion describes transport through the stratum corneum and viable epidermis. The transport equations include binding of the chemical to the skin proteins and metabolism.

Please enter the properties and experimental conditions [1, 2]:

Properties

Molecular weight of the CWA: g/mol
Vapor pressure: Pa
Log octanol - water Partition Coefficient:
Solubility in water: mg/L
Henry's constant: atm . m³/mol
pKa constant:
Concentration on the skin surface: ppm
First-order hepatic metabolism rate constant: 1/(kg.hr)
Maximum rate of metabolism Vmax: mg/L/(kg.hr)
Michaelis-Menten constant for metabolism Km: mg/L/kg
Maximum rate of metabolism in the skin Vmax-skin: micromol/mL/min
Michaelis-Menten constant for metabolism in the skin Km-skin: mg/L/kg
Simulation time: hr
Exposure time: hr

Fig. 1. Schematic of the PBPK model.

Concentration-time profile of a compound in target tissues and organs

Concentration-time profile of a compound in the epidermis layers

References

[1] Lear, K. and Simon, L. (2022). A method to assess dermal absorption dynamics of chemical warfare agents: finite doses of volatile compounds. Journal of Occupational & Environmental Hygiene, DOI: 10.1080/15459624.2022.2112684.

[2] Simon, L. (2022). Analysis of the absorption kinetics following dermal exposure to large doses of volatile organic compounds. Mathematical Biosciences, 351, 108889.[Open acess].

Released 04/09/10. Recently modified 04/09/10.
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