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2.2.1. Solubility Prediction Tool

BW Bruce Wareham
AV Antony Vassileiou
MR Murray Robertson
CB Cameron J. Brown
BJ Blair Johnston
CP Chris J. Price
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The geometries and polarization charge density for each molecular surface were calculated using COSMOconf39 and TURBOMOLE.40 This allowed molecular parameterization with geometry optimization at the TZVPD-FINE basis set to be applied. Solubility for each solute–solvent combination at 22 °C was obtained using the calculated charge densities of the appropriate solute and solvent by the COSMO-RS method implemented within COSMOtherm.41,42

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