Experimental evaluation and modeling of sorption behavior of neutral organic chemicals in storage lipids [article]

Anett Krause, Escher, Beate, Prof. Dr., Goss, Kai-Uwe, Prof. Dr., Martin-Luther Universität, Universitäts- Und Landesbibliothek Sachsen-Anhalt
2018
Lipids can be seen as an important, if not even the dominating part for bioaccumulation of neutral organic chemicals in organisms. In the present work, the sorption behavior of storage lipids was investigated with numerous of partitioning coefficient for three milks and severa lvegetable and animal lipids. Here, it has been shown, that different fatty acid compositions reveal nodissimilarity of the partitioning behavior. From 247 substances, a polyparameter linear free energy relationship
more » ... relationship (pp-LFER) has been calibrated as a model for the lipid/water partitioning at 37°C. Additional partitioning data at 7°C were measured and calculated enthalpies have been used to calibrate another pp-LFER valid for temperature depending storage lipid/water partitioning. For complex and multifunctional substances mechanistically based alternative predictive methods that only require molecular structure as input information are of utmost importance. In the present study, four models, notably ABSOLV, COSMOtherm, KOWWIN and SPARC have been evaluated in a three step approach with respect to their performance of predicting storage lipid/water partitioning.
doi:10.25673/1802 fatcat:rua4rxgdubf6fjuxtczrtwycqu