SolCalc — Classical Thermodynamics for Modern Pharmaceutical Design

SolCalc — Classical Thermodynamics, Extended for Modern Pharmaceutical Design

SolCalc is our in‑house implementation of the PC‑SAFT framework — carefully engineered and validated — expanded with kinetics and process‑aware modules. It supports the full workflow for designing amorphous solid dispersions (ASDs), from vapor‑pressure baselines and phase equilibria to recrystallization prediction, spray drying studies, and beyond.

PC‑SAFT parameter fitting Phase equilibria (LLE, SLE, VLE) Glass transitions Sorption Viscosities Constant RH phase diagrams Kinetic & shelf‑life models Customized calculations Excel integration

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Purpose‑built for ASD design

  • ✓Bring thermodynamics and kinetics together to de‑risk formulation choices early.
  • ✓Evaluate polymer–API miscibility, water uptake, and sorption behavior under controlled humidity.
  • ✓Predict crystallization times for shelf‑life assessments of ASDs.
  • ✓Extend standard calculations with bespoke models via Customized Calculations.

Core Capabilities

SolCalc preserves the rigor of classical methods while adding practical extensions. Standard modules include parameter estimation for PC‑SAFT, fundamental phase‑equilibrium solvers, and validated thermophysical property routines.

PC‑SAFT Parameter Fitting

Robust regression to fit model parameters against curated property datasets.

Phase Equilibria

LLE, SLE, VLE, and flash calculations with classical stability checks.

Property Routines

Vapor pressure curves, densities, activity coefficients, and more.

Standard Calculation Tools

The following calculators are available out‑of‑the‑box and form the backbone of everyday thermodynamic work.

Vapor Pressure Curves

Generate Antoine‑style or PC‑SAFT‑consistent vapor‑pressure relations.

SLE (Solid–Liquid Equilibria)

Melting point depression, solubility lines, and eutectic identification.

LLE (Liquid–Liquid Equilibria)

Binary and ternary miscibility gaps; tie‑lines and plait‑point analysis.

Binary & Ternary Phase Diagrams

Composition‑temperature/activity charts with export.

RH‑Constrained Phase Diagrams

Phase behavior at constant relative humidity for hygroscopic systems.

Basic Thermophysical Properties

Densities, activity coefficients, heat capacities, and more.

Customized Calculations

When standard tools are not enough, SolCalc executes tailored calculations with user‑defined inputs and targets — ideal for method development, validation work, or embedding SolCalc inside established workflows.

Fluid Property Calculation

Compute any property from a chosen input variable using PC‑SAFT — e.g., calculate density for a defined composition and state. Map inputs to outputs freely to prototype new correlations.

Excel Integration — Built for Practical Workflows

Many organizations rely on Excel to steward long‑standing calculation sheets. SolCalc respects that tradition: connect to your existing workbooks to extend goal‑seeking, target‑function evaluation, and optimization with PC‑SAFT backed properties and equilibria.

  • ✓Keep your established templates; add SolCalc calls where needed.
  • ✓Automate parameter studies and process sensitivity analyses.
  • ✓Capture results with versioned, auditable exports.

› A Typical ASD Workflow

  1. Fit PC‑SAFT parameters to curated API/polymer data.
  2. Screen excipient combinations with LLE/SLE and RH‑constrained maps.
  3. Assess water uptake and ASD sorption vs. storage RH.
  4. Estimate crystallization times for shelf‑life planning.
  5. Iterate designs in Excel; use SolCalc modules for targets and constraints.

Training & Customer‑Tailored Onboarding

We offer training programs that match your team’s needs — from a concise starter session to begin running calculations on day one, to comprehensive courses that deepen model understanding and equip power users.

Starter Training

Focused introduction to SolCalc: UI tour, running vapor‑pressure, SLE/LLE and basic property routines. Ideal for quick ramp‑up.

Applied Workshop

Hands‑on sessions around your datasets and target problems (e.g., RH‑constrained diagrams, sorption), including Customized Calculations.

Advanced Modeling

Deep dive into PC‑SAFT theory, parameter fitting, flash/VLE, and kinetics for shelf‑life predictions; best practices and validation.

Parameter Database & Support

SolCalc ships with a curated PC‑SAFT parameter library compiled from literature sources: ~300 pure‑component parameters and ~2000 binary interaction parameters. We also collaborate with customers to identify and fit parameters for new or proprietary components.

Training details on our blog

We described the different stages of training in a blog overview. Read the article.

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Interested in SolCalc for your formulation programs? Share a few details and we will get back to you with licensing options and a demonstration.

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At a Glance

  • ✓PC‑SAFT implementation with parameter fitting
  • ✓Phase equilibria: LLE, SLE, VLE, Flash
  • ✓Vapor‑pressure curves & core properties
  • ✓RH‑constrained phase diagrams
  • ✓Water uptake and ASD sorption
  • ✓Shelf‑life (crystallization time) for ASDs
  • ✓Excel integration & goal‑seek/optimization
  • ✓Customized Calculations for bespoke models