Comparison of experimentally determined and mathematically predicted percutaneous penetration rates of chemicals |
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Authors: | Email author" target="_blank">Gintautas?KorinthEmail author Karl?Heinz?Schaller Michael?Bader Rüdiger?Bartsch Thomas?G?en Bernd?Rossbach Hans?Drexler |
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Institution: | (1) Institute and Out-Patient Clinic of Occupational, Social and Environmental Medicine, University Erlangen-Nuremberg, Schillerstrasse 25/29, 91054 Erlangen, Germany;(2) Institute of Occupational Medicine, Hannover Medical School, Carl-Neuberg-Str. 1, 30625 Hannover, Germany;(3) Department Food Chemistry and Toxicology, Institute for Applied Biosciences, Karlsruhe Institute of Technology (KIT), Kaiserstr. 12, 76131 Karlsruhe, Germany;(4) Institute of Occupational, Social, and Environmental Medicine, University Medical Center of the Johannes Gutenberg University Mainz, Obere Zahlbacher Strasse 67, 55131 Mainz, Germany |
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Abstract: | The aim of the study was to evaluate the predictive potential of three different mathematical models for the percutaneous
penetration of industrial solvents with respect to our experimental data. Percutaneous penetration rates (fluxes) from diffusion
cell experiments of 11 chemicals were compared with fluxes predicted by mathematical models. The chemicals considered were
three glycol ethers (2-butoxyethanol, diethylene glycol monobutyl ether and 1-ethoxy-2-propanol), three alcohols (ethanol,
isopropanol and methanol), two glycols (ethylene glycol and 1,2-propanediol), one aromatic hydrocarbon (toluene) and two aromatic
amines (aniline and o-toluidine). For the mathematical prediction of fluxes, models described by Fiserova-Bergerova et al.
(Am J Ind Med 17:617–635 1990), Guy and Potts (Am J Ind Med 23:711–719 1993) and Wilschut et al. (Chemosphere 30:1275–1296 1995) were used. The molecular weights, octanol–water partition coefficients (LogP) and water solubilities of the compounds were
obtained from a database for modelling. The fit between the mathematically predicted and experimentally determined fluxes
was poor (R
2 = 0.04–0.29; linear regression). The flux differences ranged up to a factor of 412. For 4 compounds, the Guy and Potts model
showed a closer fit with the experimental flux than the other models. The Wilschut et al. model showed a lower flux difference
for 4 compounds as compared to experimental data than the models of Fiserova-Bergerova et al. and Guy and Potts. The Fiserova-Bergerova
et al. model showed for 3 compounds a lower flux difference to experimental data than the other models. This study demonstrates
large differences between mathematically predicted and experimentally determined fluxes. The percutaneous penetration as determined
in diffusion cell experiments may be considerably overestimated as well as underestimated by mathematical models. Although
the number of compounds in our comparison study is small, the results point out that none of the mathematical model has significant
advantages. |
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