Computer-Aided Design of Sustainable Separations: CADSep

Lead Research Organisation: Imperial College London
Department Name: Department of Chemical Engineering

Abstract

The research team will develop a fast and automated approach to identify the solvent mixtures that give the best separation
of pharmaceutical compounds. This can mean finding the best mixture amongst existing ones or inventing a new mixture
for a particular application. This work can have a large impact on pharmaceutical discovery and manufacturing, as the fast
identification of good solvent systems will help to test more potential drug compounds and to explore a larger number of
manufacturing routes.
Key aspects of the work will include: (i) developing predictive models of the physical properties of pharmaceutical
compounds in a wide range of solvent mixtures, (ii) developing an algorithm for solvent mixture identification, (iii) testing
these advances by working with industrial partners.

Planned Impact

The pharmaceutical and fine chemicals industries will benefit from the research as they can access improved methods for
property prediction and a methodology for fast separation design. This has the potential to speed up the assessment of
new compounds and the development of manufacturing process, making the industry more competitive.
The project partners will play a key role in ensuring the impact of the research beyond the duration of the project. We will
target a broader audience through publications, presentations at international conferences and meetings of the Centre for
Process Systems Engineering.
 
Description We have developed a new method to predict liquid-liquid equilibria of pharmaceutical compounds in solvent mixtures. We have developed a method to identify the best solvent mixture.
Exploitation Route We are publishing the final results, have licensed the underlying modelling framework and are making the model parameters derived during the project available.
Sectors Agriculture, Food and Drink,Chemicals,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology

 
Description Our findings have been integrated within the gSAFT thermodynamic prediction software that is commercially available http://www.psenterprise.com/gsaft.html and used across mutiple sectors
First Year Of Impact 2015
Sector Chemicals,Digital/Communication/Information Technologies (including Software),Energy,Pharmaceuticals and Medical Biotechnology
Impact Types Economic

 
Description GSK EML
Amount £1,000,000 (GBP)
Organisation GlaxoSmithKline (GSK) 
Sector Private
Country Global
Start 03/2016 
End 02/2018
 
Description Manufacturing Research Hubs
Amount £10,330,544 (GBP)
Funding ID EP/P006965/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 01/2017 
End 12/2023
 
Description CADSep DE 
Organisation Dynamic Extractions Ltd
Country United Kingdom 
Sector Private 
PI Contribution Developed new models and solvent selection methods
Collaborator Contribution Provided experimental data and case studies and understanding of modelling needs
Impact Papers New models now integrated in gSAFT modelling tool chemistry/chemical engineering
Start Year 2012
 
Description CADSep DE 
Organisation Novartis
Country Global 
Sector Private 
PI Contribution Developed new models and solvent selection methods
Collaborator Contribution Provided experimental data and case studies and understanding of modelling needs
Impact Papers New models now integrated in gSAFT modelling tool chemistry/chemical engineering
Start Year 2012
 
Description Presentation at SAFT 2014 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact Generated questions and interest from potential users

No specific impacts
Year(s) Of Engagement Activity 2014
 
Description ProcessAbility 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact stimulating discussions, possible collaborations

roadmap
Year(s) Of Engagement Activity 2014
URL http://beyondthemolecule.org.uk/d6/node/8