Simulations Plus







     

DDDPlus™ 5

1. The optional ADMET Predictor™ Module has been integrated into DDDPlus to predict all relevant biopharmaceutical properties required for the DDDPlus model, including aqueous & biorelevant solubility, pKa(s), logP, and diffusion coefficient. 

2. Addition of logD vs. pH calculation, as well as the logD correction factors based on the ADMET Predictor structure-based model.

3. The Pion uDiss Profiler™ dissolution apparatus is available for simulations. The fluid velocity is calculated based on computational fluid dynamics (CFD) data.

4. New dosage form models have been added:

  • The CR: Bilayer Tablet model allows dissolution predictions for IR layer disintegration and dissolution in combination with release from a swellable matrix CR layer.

  • The DR: Coated Tablet model allows mechanistic prediction of drug release from pH triggered coatings.

  • The IR: Coated Bead model allows prediction of drug release and dissolution from spray layered IR beads.

5. Biorelevant solubility calculations as implemented in GastroPlus™ have been added to DDDPlus. The Solubilization Ratio can be calculated using in vitro data, a theoretical approach based on logP, or predicted using the in silico models from the ADMET Predictor Module.

6. Multicomponent prediction of tablet porosity using the Ryshkewitch-Duckworth equation. If you have measured the tensile strength of a tablet, the multicomponent prediction of the tensile strength at zero porosity and bonding capacity are calculated and used to predict porosity. 

7. Improved data transfer between DDDPlus and GastroPlus. You now have the ability to import GastroPlus “.crd” files.  Also, “.dsd” and “.crd” files can be exported for input into GastroPlus from the DDDPlus plot window. In the Virtual Trial mode, the max, min, median, and mean dissolution vs. time curves are saved and can later be used to predict the pharmacokinetic variability expected from your dissolution test using GastroPlus.

8. Improved facilities to utilize experimental solubility vs. surfactant concentration data. A fitting tool has been developed which allows you to calculate the surfactant solubility constant and CMC based on in vitro solubility vs. surfactant concentration data. A new support file has also been created to save this in vitro data (“.ssd”).

9. 3D Parameter Sensitivity Analysis (PSA) is available with surface plot graphing options.

10. New Flexera license management system.

 



DDDPlus 4


NOTE:
 The definition of shape factor has been changed from length over radius to length over diameter.
NOTE: The definition of shape factor has been changed from length over radius to length over diameter.

The calculation of the bin radius has changed from using the smallest radius in the bin to the average radius in the bin.

The CMC value for CTAB was changed from 0.4 M to 0.001 M.

1. Added ability to run a parameter sensitivity analysis and obtain the complete dissolution profile

2. Added ability to run a virtual trial to assess variability effects of formulation or experiment.

3. Added a new dosage form - IR Capsule

4. Improved support file data input. 

5. Improved pKa data input.

6. Improved pH-solubility profile plot



DDDPlus
3

NOTE:
 Implementation of improved solubility calculation routine.  This may require you to recalibrate your old DDDPlus models. 

HCl and Phosphate buffer files that were recipes from the United States Pharmacopeia have been renamed to include the USP in front of the name.  For example, Phosphate pH 6.4 buffer has been renamed to USP Phosphate pH 6.4.

 

1. Added ability to run a parameter sensitivity analysis on buffer component concentrations

 

2. Added ability to run an optimization on buffer component concentrations to match a desireddissolution profile.

 

3. Added a USP 4 open-loop flow-through option

 

4. Improved database handling. 

 

5. Ability to view and edit database tables.

 

6. DDDPlus form resizing capability

 

7. Modified the DDDPlus user interface to resemble our GastroPlus™ program.

 

8. Added to the built-in list of excipients

 

9. Added more salt types

 

10. Added Japanese Pharmacopeia buffers

11. Added USP acetate buffers

 



DDDPlus  2.2

1. A new and faster Numerical Integrator "CVODE"for solving systems of differential equations.

2. The simulations are 4 times faster and more accurate.

3. Optimize pKa and Solubility Factors from experimental values.

4. Optimize Particle Size Distribution from D50 and D90 values etc.

5. A number of user enhancements.