Calculation of Solubility Parameters is now available in ZoomLab™
Solubility parameters allow rapid screening for suitable excipients such as solvents or polymers that are expected to interact strongly with a given active ingredient. ZoomLab™’s “Solubility Parameter Calculation” module allows for instantaneous calculation of solubility parameters utilizing various group contribution methods described in the pharmaceutical literature!
ZoomLab™’s “Solubility Parameter Calculation” module calculates Hansen solubility parameters for a user-input compound based on the following group contribution methods:
- Hoftyzer / Van Krevelen
- Hoy
- Just
For calculation, information on the molecular structure of a compound is required in the form of Simplified Molecular Input Line Entry Specification (SMILES). ZoomLab™ then automatically generates the molecular structure, divides the molecule into fragments and assigns the corresponding parameter values for solubility parameter calculation based on the respective group contribution method.
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The calculated solubility parameters are returned in a result table and information is given whether ZoomLab™ was able to successfully apply the individual group contribution methods. Find the new “Solubility Parameter Calculation” module on ZoomLab™’s homepage with the Solubilization modules.