Generate cocrystal ternary phase diagrams to support process design

We love to provide solutions that save customers time.  A good example arises in process and experimental design aimed at formation of cocrystals.

DynoChem already includes tools to support solvent selection for crystallization and these can indicate the effects of solvent choice on API ("A"), coformer ("B") and cocrystal ("AB") solubility, based on a handful of measurements in a few solvents.  We also provide templates for solution-mediated conversion between forms and drug product salt disproportionation in the presence of excipients.

For cocrystals, once solubilities are known, either by measurement or prediction, a DynoChem dynamic model can simulate in a few seconds the time-dependent equilibration of a large set of potential experiments, reducing the need for painstaking and slow lab experimentation.

Figure 1: Process scheme for simulating cocrystallization process; more solid phases may be included as needed

With this model, users can simulate the relative and total amounts of each of the (e.g. three) solid phases that may result from different starting conditions.  Those results can be plotted and summarized on a ternary phase diagram that summarizes the 'regions' of initial composition that lead selectively to formation of the desired phase.

Figure 2: Ternary phase diagram for an example cocrystal system, with a 1:1 cocrystal AB.

Contact support@scale-up.com if you'd like to discuss using these tools, or related applications to enantiomers and other systems.  Thanks to Dr Andrew Bird for providing the above illustrations.  

Sarah Rothstein of Nalas Engineering: Design a continuous flow process using batch lab data

This webinar from our 2014 series features a fine example of using modeling to get insight without committing resources.  Sarah Rothstein and her colleagues at Nalas Engineering used DynoChem to design a continuous process using batch experiments and found optimum operating conditions without running any experiments in the 'flow' system.

Invest 7 minutes to see what good users can do with our tools:

If you'd like instead to see the full version of Sarah's webinar, follow this link to DynoChem Resources.

DynoChem Spray Dryer model calculates thermodynamic Design Space

When planning to select or use a spray dryer in the lab or at larger scale, it's important to know the right operating conditions (feed rate, gas inlet temperature, pressure) to achieve potential critical quality attributes like residual moisture and gas outlet temperature.  You can map your dryer's operating space easily using the DynoChem spray dryer template, reducing your dependence on trial and error to find the right process conditions.

Results can be generated for any solvent system in a few minutes.  You can also fit the heat loss parameter (UA) to better characterize your dryer.  And fit the gas-liquid mass transfer parameter (kLa) if your system does not reach equilibrium.

June update adds models for genotoxic impurity formation and control, precipitation, PK/PD and more

One of the great things about using DynoChem is the regular update of the online library, delivering the latest and best models to all users instantly.

Blood pressure regulation in a specific patient using a 200mg daily dose.

In the June update:

• We published a new guidance document for solvent swap distillation, a very popular DynoChem application. 
• We added new models for sulfonate ester / genotoxic impurity formation (based on work using DynoChem by Dr Ed Delaney and a PQRI consortium)
• We added new models for tangential flow filtration (TFF), precipitation and PK/PD calculations. 
• We republished the DynoChem Validation document, illustrating the accuracy of each DynoChem model building statement. 
• We updated our solvent properties shortlist, adding three solvents (1-propanol, isobutanol and trifluoroacetic acid) 
• We updated a number of models to the new standard format.

To try them out, visit DynoChem Resources.

Here's what customers say when we support them on their projects

Here are a few quotations from customers during recent support cases.

• "Great! Thank you soooooooooooooo much for all your help"

• "I am finding your software and documentation very useful."

• "We are convinced of the added value this software tool can bring in our process development and scale-up work"

• "Fabulous ... thanks for your help ..."

• "This is definitely what I needed to answer some processing questions.  Thanks."

• "I have always found the support from Scale-up Systems to be rapid and attentive.  Keep up the good work!"

• "... thanks for your support. We are extremely grateful to you."

• "Thank you for helping ... with this model.  It has been a great asset for the project as it cut down the amount of time we could have spent trialling the equipment by giving us a ‘sweet spot’ of operating conditions that would yield the desired concentrations."  

• "That is brilliant - thank you so much for spending the time to find this very random error! I really appreciate it. The support we get from the DynoChem team is fantastic."

• "That’s the most complete answer I have ever gotten from any support team, thanks!"

If you're starting or working on a project with DynoChem, contact us anytime at support@scale-up.com and you'll soon be saying things like this.

And a big thanks from our team to all of the customers who provided the feedback above.

DynoChem Training Videos - Train Yourself Anytime

We just published today the first 13 in a series of short videos based on our instructor-led training.

You can use these to learn or polish up on your DynoChem skills when you have DC installed and access to the DCR website:

 

We hope you find these valuable in your work.

Gifts arrive early for DynoChem users with DCR update number 79

Whether or not you celebrate holidays at this time of year, you will enjoy some of the 'gifts' in the monthly DCR Update already delivered this December.  Coming on top of the November changes to the site, which made it accessible on all devices, update number 79 on 10 December 2014 included delivery of:

• One-click screening of solvent mixtures for synergistic peaks in solubility (see screenshot below); you can think of this as a solubility dashboard - very helpful for crystallization process design / solvent selection, as well as for chemists selecting solvents for reactions
• Easy solvent swap/switch simulation in the presence of 4 solvents and a non-volatile solute; this release includes more flexibility in defining end-point composition targets and setting jacket temperature during distillation
• Updates to a series of our 'simple' reaction models; these are now in the new standard format, with Start here tab, Help and process scheme included, with clear documentation of user inputs and model outputs.  These features are very popular with users that have been away from DynoChem for a little while and need a quick refresher before starting a new project
• Another enhancement in our reaction calorimetry / process safety training - an exercise about generating stronger and more accurate safety statements using TMR (time to maximum rate) response surfaces.

Automated solvent screen*: This enhancement was promised in our paper on solubility at the AIChE Annual Meeting in November, which is now also available to download from DCR.  

We hope that you can find time to review these and other enhancements to our model library and as always would love to hear your feedback via any communications channel that is convenient for you.

* In deference to our many users still operating on Excel 2007 or older, we decided to implement this feature using standard Excel plots for visualization (rather than Sparklines, which require Excel 2010 at your end).