Formulation calculations address specific questions about molecular states, solvents, mixtures, or material compatibility. They do not directly predict every property of a finished formulation.
Start from a physical question
| Question | Tools to investigate | Check |
|---|---|---|
| Which compounds merit solubility measurements? | ESOL | Neutral-molecule model and applicability |
| Which ionization states matter? | MolGpKa, Dimorphite-DL | Site identity, pH range, and state enumeration |
| How does a mixture behave? | Pytherm, ThermoPack, teqp | Supported components, interaction parameters, equation of state, temperature, and pressure |
| Which drug-polymer systems justify testing? | COSMOPharm | Required inputs and the workflow’s experimental scope |
Preserve conditions and units
Record molecular identity, salt and protonation assumptions, composition basis, solvent, temperature, pressure, and parameter source as applicable. Mole fraction, mass fraction, intrinsic solubility, and apparent solubility are not interchangeable quantities.
Interpret model scope
A pKa prediction identifies an ionization hypothesis; it does not directly measure formulation stability. A phase-equilibrium model depends on its parameters and physical assumptions. Drug-polymer compatibility calculations should not be interpreted as validated shelf-life or product-performance predictions.
Use complementary calculations to decide which experimental conditions or combinations deserve measurement. Record model disagreement and missing parameters instead of treating every numeric output as equally supported.
Plan follow-up
Compare predictions against measurements under matched conditions and refine the next screen. Preserve raw outputs and assumptions alongside formulation identifiers.
The formulation guide provides additional context. Explore Formulation Design for tool links and related applications.