Computer-Aided Design of Sustainable Separations: CADSep
Lead Research Organisation:
Imperial College London
Department Name: 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.
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.
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.
Publications
Cristino A
(2015)
High-temperature vapour-liquid equilibrium for ethanol-1-propanol mixtures and modeling with SAFT-VR
in Fluid Phase Equilibria
Dufal S
(2014)
Prediction of Thermodynamic Properties and Phase Behavior of Fluids and Mixtures with the SAFT-? Mie Group-Contribution Equation of State
in Journal of Chemical & Engineering Data
Hutacharoen P
(2017)
Predicting the Solvation of Organic Compounds in Aqueous Environments: From Alkanes and Alcohols to Pharmaceuticals
in Industrial & Engineering Chemistry Research
Papaioannou V
(2016)
Application of the SAFT-? Mie group contribution equation of state to fluids of relevance to the oil and gas industry
in Fluid Phase Equilibria
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 |