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On the structure of an aqueous propylene glycol solution

On the structure of an aqueous propylene glycol solution
On the structure of an aqueous propylene glycol solution
Using a combination of neutron diffraction and empirical potential structure refinement computational modelling, the interactions in a 30 mol. % aqueous solution of propylene glycol (PG), which govern both the hydration and association of this molecule in solution, have been assessed. From this work it appears that PG is readily hydrated, where the most prevalent hydration interactions were found to be through both the PG hydroxyl groups but also alkyl groups typically considered hydrophobic. Hydration interactions of PG dominate the solution over PG self-self interactions and there is no evidence of more extensive association. This hydration behavior for PG in solutions suggests that the preference of PG to be hydrated rather than to be self-associated may translate into a preference for PG to bind to lipids rather than itself, providing a potential explanation for how PG is able to enhance the apparent solubility of drug molecules in vivo.
0021-9606
Rhys, Natasha H.
c90aa177-3b07-47ef-bbbf-a11b20a560ac
Gillams, Richard J.
89341fe4-db94-4d27-a5be-c092e2e8de5b
Collins, Louise E.
ae31e026-aa53-4940-bb90-4245bb132ca6
Callear, Samantha K.
fe96ad6d-4d46-4253-8cff-aa52862cf627
Lawrence, M. Jayne
4a1d66d8-c2e4-46a5-a93d-b94bebe8786b
Mclain, Sylvia E.
f0b6c048-e499-4eca-801e-359ac928f502
Rhys, Natasha H.
c90aa177-3b07-47ef-bbbf-a11b20a560ac
Gillams, Richard J.
89341fe4-db94-4d27-a5be-c092e2e8de5b
Collins, Louise E.
ae31e026-aa53-4940-bb90-4245bb132ca6
Callear, Samantha K.
fe96ad6d-4d46-4253-8cff-aa52862cf627
Lawrence, M. Jayne
4a1d66d8-c2e4-46a5-a93d-b94bebe8786b
Mclain, Sylvia E.
f0b6c048-e499-4eca-801e-359ac928f502

Rhys, Natasha H., Gillams, Richard J., Collins, Louise E., Callear, Samantha K., Lawrence, M. Jayne and Mclain, Sylvia E. (2016) On the structure of an aqueous propylene glycol solution. The Journal of Chemical Physics, 145 (22), [224504]. (doi:10.1063/1.4971208).

Record type: Article

Abstract

Using a combination of neutron diffraction and empirical potential structure refinement computational modelling, the interactions in a 30 mol. % aqueous solution of propylene glycol (PG), which govern both the hydration and association of this molecule in solution, have been assessed. From this work it appears that PG is readily hydrated, where the most prevalent hydration interactions were found to be through both the PG hydroxyl groups but also alkyl groups typically considered hydrophobic. Hydration interactions of PG dominate the solution over PG self-self interactions and there is no evidence of more extensive association. This hydration behavior for PG in solutions suggests that the preference of PG to be hydrated rather than to be self-associated may translate into a preference for PG to bind to lipids rather than itself, providing a potential explanation for how PG is able to enhance the apparent solubility of drug molecules in vivo.

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More information

Accepted/In Press date: 1 November 2016
e-pub ahead of print date: 15 December 2016
Published date: December 2016

Identifiers

Local EPrints ID: 434671
URI: http://eprints.soton.ac.uk/id/eprint/434671
ISSN: 0021-9606
PURE UUID: b60b4a64-4ecf-4269-99f1-a39b48817c4d
ORCID for Richard J. Gillams: ORCID iD orcid.org/0000-0002-8597-8723

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Date deposited: 04 Oct 2019 16:30
Last modified: 07 Oct 2020 02:15

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Contributors

Author: Natasha H. Rhys
Author: Richard J. Gillams ORCID iD
Author: Louise E. Collins
Author: Samantha K. Callear
Author: M. Jayne Lawrence
Author: Sylvia E. Mclain

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