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Abstract
Whether 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.
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Details
1 North Carolina State University, Department of Mathematics, Raleigh, USA (GRID:grid.40803.3f) (ISNI:0000 0001 2173 6074)
2 Office of Research and Development (ORD), Oak Ridge Associated Universities (ORAU) assigned to United States Environmental Protection Agency (USEPA), Research Triangle Park, USA (GRID:grid.484325.c)
3 Office of Research and Development (ORD), United States Environmental Protection Agency (USEPA), Center for Computational Toxicity and Exposure, Research Triangle Park, USA (GRID:grid.418698.a) (ISNI:0000 0001 2146 2763)