Features & Capabilities

The SCIPHARMA plugin employs an innovative algorithm for calculating the PC- SAFT parameters of phar­maceutical molecules and thereof the solubility of pharmaceuticals in pure and mixed solvents. SCIPHARMA users can also benefit of other MAPS technology to generate pseudo-experimental data for the parameterization of their chemicals.

Summary

The SCIPHARMA was developed to satisfy the need of the pharmaceutical industry for accurate prediction of pharmaceutical solubility in pure solvents and mixtures using limited experimental data. Employing PC-SAFT, SCIPHARMA permits the calculation of PC-SAFT parameters for pharmaceuticals and the calculation of solubility in pure and mixed solvents in a predictive way.

The predictive ability of the scheme is based on the appropriate parametrization of the pharmaceutical molecules. The regression of parameters is performed against the solubility of pharmaceuticals in at least three solvents, i.e., a hydrophilic solvent (water), a polar solvent, and a hydrophobic solvent. Additionally, an in-house algorithm is employed that classifies pharmaceuticals and solvents into families. Depending on the parent family, the parameters of each pharmaceutical are regressed against specific solvents. SCIPHARMA gives highly accurate predictions even for limited data supplied. The advantage of the empirical nature of the algorithm is that the accuracy of calculations increases as more solubility data are supplied.

SCIPHARMA takes advantage of MAPS user interface for working with models and projects. The user can perform massive calculations for many molecules in a single setup and then save and retrieve the results from MAPS.

References

1. Gross, G. Sadowski, 2001. Ind. Eng. Chem. Res., 40, pp. 1244-1260.
2. Spyriouni, X. Krokidis, I. G. Economou, 2011. Fluid Phase Equilib., 302, pp. 331-337.