Author:
Stevens Jessica N.,Prockter Alyson K.,Fisher Hunter A.,Tran Hien,Evans Marina V.
Abstract
AbstractWhether from environmental and occupational hazards or from topical pharmaceuticals, the human skin comes into contact with various chemicals every day. In vivo experiments not only require large investments of both time and money, but in vivo experiments can also be unethical due to the need to intentionally or incidentally expose humans or animals to toxic chemicals. Comparatively, in vitro experiments offer ethical and financial advantages when combined with the opportunity to selectively choose chemicals for experimentation. With in vivo experimentation being so infeasible, many scientists have chosen to make their in vitro data available publicly. Using these data, a detailed database containing 73 chemicals was created with a robust set of descriptors to be used in connection with mathematical modeling to predict diffusion, permeability, and partition coefficients. This resulting database is tailored to be easily used in various coding languages.
Publisher
Springer Science and Business Media LLC
Reference21 articles.
1. Breen, M., Ring, C. L., Kreutz, A., Goldsmith, M.-R. & Wambaugh, J. F. High-throughput pbtk models for in vitro to in vivo extrapolation. Expert Opinion on Drug Metabolism & Toxicology 17, 903–921 (2021).
2. Vecchia, B. E. & Bunge, A. L. Skin absorption databases and predictive equations. Transdermal drug delivery 123, 57–141 (2002).
3. Stepanov, D., Canipa, S. & Wolber, G. Huskindb, a database for skin permeation of xenobiotics. Scientific Data 7, 426 (2020).
4. Evans, M. V. et al. A regression analysis using simple descriptors for multiple dermal datasets: going from individual membranes to whole skin.Journal of applied toxicology 1–11 (2023).
5. Ngo, M. A., O’Malley, M. & Maibach, H. I. Percutaneous absorption and exposure assessment of pesticides. Journal of Applied Toxicology 30, 91–114 (2010).