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首页> 外文期刊>Archives of Toxicology >Comparison of experimentally determined and mathematically predicted percutaneous penetration rates of chemicals
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Comparison of experimentally determined and mathematically predicted percutaneous penetration rates of chemicals

机译：实验确定和数学预测的化学品经皮渗透率的比较

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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.
机译：这项研究的目的是根据我们的实验数据评估三种不同数学模型对工业溶剂经皮渗透的预测潜力。将来自11种化学物质的扩散池实验的经皮渗透率（通量）与数学模型预测的通量进行了比较。所考虑的化学品为三种乙二醇醚（2-丁氧基乙醇，二甘醇单丁醚和1-乙氧基-2-丙醇），三种醇类（乙醇，异丙醇和甲醇），两种二醇（乙二醇和1,2-丙二醇），一种芳香烃（甲苯）和两种芳香胺（苯胺和邻甲苯胺）。为了对通量进行数学预测，请使用Fiserova-Bergerova等人描述的模型。 （Am J Ind Med 17：617-635 1990），Guy and Potts（Am J Ind Med 23：711-719 1993）和Wilschut等。 （Chemosphere 30：1275-1296 1995）被使用。化合物的分子量，辛醇-水分配系数（LogP）和水溶解度可从模型数据库中获得。数学上预测的和实验确定的通量之间的拟合度很差（R 2 = 0.04-0.29；线性回归）。通量差异范围高达412。对于4种化合物，Guy和Potts模型显示出与其他模型相比更接近实验通量。 Wilschut等。与Fiserova-Bergerova等人的模型相比，与实验数据相比，该模型的4种化合物的通量差异较小。还有盖伊和波茨Fiserova-Bergerova等。该模型显示3种化合物的通量与实验数据的差值比其他模型低。这项研究表明数学上预测和实验确定的通量之间的巨大差异。在扩散池实验中确定的经皮渗透率可能被数学模型高估或低估。尽管我们的比较研究中的化合物数量很少，但结果表明，该数学模型都没有明显的优势。

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