Imperial College London
Portrait Picture

Prof Claire S. Adjiman FREng

Faculty of Engineering, Department of Chemical Engineering

Professor of Chemical Engineering
 
 
 
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Contact

 

+44 (0)20 7594 6638c.adjiman Website

 
 
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Location

 

608Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Febra:2021:10.1016/j.fluid.2021.113002,
author = {Febra, SA and Bernet, T and Mack, C and McGinty, J and Onyemelukwe, II and Urwin, SJ and Sefcik, J and ter, Horst JH and Adjiman, CS and Jackson, G and Galindo, A},
doi = {10.1016/j.fluid.2021.113002},
journal = {Fluid Phase Equilibria},
pages = {1--20},
title = {Extending the SAFT-gamma Mie approach to model benzoic acid, diphenylamine, and mefenamic acid: Solubility prediction and experimental measurement},
url = {http://dx.doi.org/10.1016/j.fluid.2021.113002},
volume = {540},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The prediction of the solubility of active pharmaceutical ingredients (APIs) is a significant challenge whichis of importance in pharmaceutical applications and solvent selection. Here, we extend the table of groupinteractions (3 like interactions, 47 unlike interactions) of the SAFT-γ Mie group-contribution equation ofstate to model the phase behaviour and solubility of mefenamic acid, a nonsteroidal anti-inflammatorydrug, in a range of solvents. In addition to mefenamic acid, we also consider its molecular synthons:benzoic acid and diphenylamine. New experimental solubility data are presented for the three moleculesin a range of solvents, and three new SAFT-γ Mie functional groups are defined (aCCOOH, aCNHaC andCH3CO) and characterised, together with their interactions with solvent groups. Literature data for thevapour pressure, single-phase density, saturation density, vapourisation enthalpy, bubble temperature,dew temperature, and bubble pressure are used to characterise the new group interactions. Solubilitydata are used to characterise the new group-group interactions only if there are no other experimentaldata available. The transferability and predictive accuracy of the new models are assessed by comparing the theoretical predictions with the experimental solubility data. Our comparison includes alcohols,ketones, and esters as families of solvents and mixed-solvent solubility predictions.
AU  - Febra,SA
AU  - Bernet,T
AU  - Mack,C
AU  - McGinty,J
AU  - Onyemelukwe,II
AU  - Urwin,SJ
AU  - Sefcik,J
AU  - ter,Horst JH
AU  - Adjiman,CS
AU  - Jackson,G
AU  - Galindo,A
DO  - 10.1016/j.fluid.2021.113002
EP  - 20
PY  - 2021///
SN  - 0378-3812
SP  - 1
TI  - Extending the SAFT-gamma Mie approach to model benzoic acid, diphenylamine, and mefenamic acid: Solubility prediction and experimental measurement
T2  - Fluid Phase Equilibria
UR  - http://dx.doi.org/10.1016/j.fluid.2021.113002
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000656110700003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://www.sciencedirect.com/science/article/pii/S0378381221000649?via%3Dihub
UR  - http://hdl.handle.net/10044/1/90335
VL  - 540
ER  -
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