Solubility Prediction with Multiple Reference Solvents

4 SOLUBILITY PREDICTION WITH MULTIPLE REFERENCE SOLVENTS 

Solubility predictions with COSMOt/ierm can be applied without the need for lepa-rameterization for most chemical systems. Once the quantum chemical computations to generate the o-surface are done, they are also quite fast and usually finished within a fraction of a second. Nevertheless, highly parameterized methods like NRTL-S AC and 

TABLE 9.2 Comparison of NRTL-SAC and COSMO nick Solubility Prefliction Results on Different Solutes 

Solute Method No. Reference Solvents Total No. of Solvents RMSE  

Moreover, in contrast to NRTL-SAC and most other highly parameterized prediction models, relative solubilities for new drugs can be computed even if no experimental data is available. If just one reference is used, the approach reduces to the standard COSMOtherm approach for solubility prediction. 

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