QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water−Air Partition Coefficients
ALAN ROY KATRITZKY, Yilin Wang, Sulev Sild, Tarmo Tamm, Mati M. Karelson · Journal of Chemical Information and Computer Sciences · 1998
The vapor pressures and the aqueous solubilities of 411 compounds with a large structural diversity were investigated using a quantitative structure−property relationship (QSPR) approach. A five-descriptor equation with the squared correlation coefficient ( R 2 ) of 0.949 for vapor pressure and a six-descriptor equation with R 2 of 0.879 for aqueous solubility were obtained. All descriptors were derived solely from the chemical structure of the compounds. The QSPR correlation equations for vapor pressure and aqueous solubility allow the reliable prediction of water−air partition coefficients.