Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods.

ABSTRACT: The partitioning of compounds between aqueous and other phases is important for predicting toxicity. Although thousands of octanol-water partition coefficients have been measured, these represent only a small fraction of the anthropogenic compounds present in the environment. The octanol phase is often taken to be a mimic of the inner parts of phospholipid membranes. However, the core of such membranes is typically more hydrophobic than octanol, and other partition coefficients with other compounds may give complementary information. Although a number of (cheap) empirical methods exist to compute octanol-water (log k _OW) and hexadecane-water (log k _HW) partition coefficients, it would be interesting to know whether physics-based models can predict these

SUBMITTER: van der Spoel D 

PROVIDER: S-EPMC6713992 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature