COSMO-RS Calculations of Partition Coefficients: Different Tools for Conformation Search

Effect of Electrolytes on Octanol-Water

Effect of Electrolytes on Octanol-Water Partition Coefficients: Calculations with COSMO-RS

✍ S. Wille; M. Buggert; L. Mokrushina; W. Arlt; I. Smirnova 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 229 KB

## Abstract In this work, the possibility of the a priori predictive model COSMO‐RS to describe partitioning of pharmaceutically active compounds in the octanol‐water system (__P__~OW~) in the presence of electrolytes is investigated. It is shown that the calculated values of __P__~OW~ depend on th