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...
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| Veröffentlicht in: | The Journal of chemical physics 2016-12, Vol.145 (22), p.224504-224504 |
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| container_issue | 22 |
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| container_title | The Journal of chemical physics |
| container_volume | 145 |
| creator | Rhys, Natasha H. Gillams, Richard J. Collins, Louise E. Callear, Samantha K. Lawrence, M. Jayne McLain, Sylvia E. |
| description | 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. |
| doi_str_mv | 10.1063/1.4971208 |
| format | Article |
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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.</description><subject>Computer Simulation</subject><subject>Hydration</subject><subject>Hydrophobic and Hydrophilic Interactions</subject><subject>Hydroxyl groups</subject><subject>Lipids</subject><subject>Models, Chemical</subject><subject>Molecular Structure</subject><subject>Neutron Diffraction</subject><subject>Physics</subject><subject>Propylene</subject><subject>Propylene Glycol - chemistry</subject><subject>Solutions - chemistry</subject><subject>Water - chemistry</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp90MtKAzEYBeAgiq3VhS8gATcqTM2fzOSylOINCt3oOqRJRqdMJzWZWfTtTWl14cLV2XwcDgehSyBTIJzdw7RUAiiRR2gMRKpCcEWO0ZgQCoXihI_QWUorQggIWp6iERVKllJVYyQXHe4_PU59HGw_RI9DjU2Hzdfgw5DwJobNtvWdxx_t1oYWp9AOfRO6c3RSmzb5i0NO0PvT49vspZgvnl9nD_PCMsn6gtO6tsyxUjFwICuXs1QA3BsCzNbGC3CclxUzTlZySYRjYK2sqS2tcp5N0M2-Ny_Jm1Kv102yvm1NtxuocydQKWTFMr3-Q1dhiF1epylQqKjILqvbvbIxpBR9rTexWZu41UD07k4N-nBntleHxmG59u5X_vyXwd0eJNv0ZvfLP23fGe966g</recordid><startdate>20161214</startdate><enddate>20161214</enddate><creator>Rhys, Natasha H.</creator><creator>Gillams, Richard J.</creator><creator>Collins, Louise E.</creator><creator>Callear, Samantha K.</creator><creator>Lawrence, M. 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| ispartof | The Journal of chemical physics, 2016-12, Vol.145 (22), p.224504-224504 |
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| language | eng |
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| source | MEDLINE; AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Computer Simulation Hydration Hydrophobic and Hydrophilic Interactions Hydroxyl groups Lipids Models, Chemical Molecular Structure Neutron Diffraction Physics Propylene Propylene Glycol - chemistry Solutions - chemistry Water - chemistry |
| title | On the structure of an aqueous propylene glycol solution |
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