Publication Details |
| Category | Text Publication |
| Reference Category | Journals |
| DOI | 10.1002/jbm.b.35304 |
Licence  |
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| Title (Primary) | Predicting partitioning from low density polyethylene to blood and adipose tissue by linear solvation energy relationship models |
| Author | Ulrich, N.; Böhme, A.; Strobel, A.B.; Egert, T. |
| Source Titel | Journal of Biomedical Materials Research Part B: Applied Biomaterials |
| Year | 2023 |
| Department | OEC |
| Volume | 111 |
| Issue | 12 |
| Page From | 2044 |
| Page To | 2054 |
| Language | englisch |
| Topic | T9 Healthy Planet |
| Supplements | https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjbm.b.35304&file=jbmb35304-sup-0001-Supinfo1.xlsx https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjbm.b.35304&file=jbmb35304-sup-0002-Supinfo2.pdf |
| Keywords | adipose tissue/low density polyethylene partitioning; blood/low density polyethylene partitioning; leachables & extractables; linear solvation energy relationship LSER models; medical device safety |
| Abstract | The variety of polymers utilized in medical devices demands for testing of extractables and leachables according to ISO 10993-18:2020 in combination with ISO 10993-1:2018. The extraction of the materials involves the use of organic solvents as well as aqueous buffers to cover a wide range of polarity and pH-values, respectively. To estimate patient exposure to chemicals leaching from a polymer in direct body contact, simulating solvents are applied to best mimic the solubilization and partitioning behavior of the related tissue or body fluid. Here we apply linear solvation energy relationship (LSER) models to predict blood/water and adipose tissue/water partition coefficients. We suggest this predictive approach to project levels of potential leachables, design extraction experiments, and to identify the optimal composition of simulating extraction solvents. We compare our predictions to LSER predictions for commonly applied surrogates like ethanol/water mixtures, butanol, and octanol as well as olive oil, butanone, 1,4-dioxane for blood and adipose tissue, respectively. We therefore selected a set of 26 experimentally determined blood/water partition coefficients and 33 adipose tissue/water partition coefficients, where we demonstrate that based on the root mean squared error rmse the LSER approach performs better than surrogates like octanol or butanol and equally well as 60:40 ethanol/water for blood. For adipose tissue/water partitioning, the experimentally determined octanol/water partition coefficient performs best but the rmse is at the same range as our LSER approach based on experimentally determined descriptors. Further, we applied our approach for 248 extractables where we calculated blood/low density polyethylene (LDPE) and adipose tissue/LDPE partition coefficients. By this approach, we successfully identified chemicals of potential interest to a toxicological evaluation based on the total risk score. |
| Persistent UFZ Identifier | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=27330 |
| Ulrich, N., Böhme, A., Strobel, A.B., Egert, T. (2023): Predicting partitioning from low density polyethylene to blood and adipose tissue by linear solvation energy relationship models J. Biomed. Mater. Res. Part B 111 (12), 2044 - 2054 10.1002/jbm.b.35304 |
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