X-ray Diffraction of Water in Polyvinylpyrrolidone

被引：6

作者：

Benmore, C. J. ^{[1
]}

Benmore, S. R. ^{[2
]}

Wilke, S. K. ^{[1
,2
]}

Menon, V. ^{[2
]}

Byrn, S. R. ^{[3
]}

Weber, J. K. R. ^{[1
,2
]}

机构：

[1] Argonne Natl Lab, X Ray Sci Div, Adv Photon Source, Argonne, IL 60439 USA

[2] Mat Dev Inc, Arlington Hts, IL 60004 USA

[3] Improved Pharm, W Lafayette, IN 47906 USA

来源：

MOLECULAR PHARMACEUTICS | 2023年 / 20卷 / 07期

基金：

美国国家卫生研究院;

关键词：

polyvinylpyrrolidone; Kollidon; X-ray diffraction; amorphous structure; pair distribution function; EPSR modeling; MONTE-CARLO-SIMULATION; MOLECULAR MOBILITY; POLYMERS; POLY(VINYLPYRROLIDONE); DYNAMICS; HYDROGEN; CRYSTALLIZATION; FORMULATION; TRANSITION; STABILITY;

D O I：

10.1021/acs.molpharmaceut.3c00265

中图分类号：

R-3 [医学研究方法]; R3 [基础医学];

学科分类号：

1001 ;

摘要：

PVP is a hydrophilic polymer commonly used as an excipientin pharmaceuticalformulations. Here we have performed time-resolved high-energy X-rayscattering experiments on pellets of PVP at different humidity conditionsfor 1-2 days. A two-phase exponential decay in water sorptionis found with a peak in the differential pair distribution functionat 2.85 angstrom, which is attributed to the average (hydrogen bonded)carbonyl oxygen-water oxygen distance. Additional scatteringmeasurements on powders with fixed compositions ranging from 2 to12.3 wt % H<INF>2</INF>O were modeled with Empirical Potential StructureRefinement (EPSR). The models reveal approximately linear relationsbetween the carbonyl oxygen-water oxygen coordination number(n <INF>O<INF>C</INF>-O<INF>W</INF> </INF>)and the water oxygen-water oxygen coordination number (n <INF>O<INF>W</INF>-O<INF>W</INF> </INF>) versus watercontent in PVP. A stronger preference for water-water hydrogenbonding over carbonyl-water bonding is found. At all the concentrationsstudied the majority of water molecules were found to be randomlyisolated, but a wide distribution of coordination environments ofwater molecules is found within the PVP polymer strands at the highestconcentrations. Overall, the EPSR models indicate a continuous evolutionin structure versus water content with n <INF>O<INF>W</INF>-O<INF>W</INF> </INF>=1 occurring at similar to 12 wt %H<INF>2</INF>O, i.e., the composition where, on average, each watermolecule is surrounded by one other water molecule.

引用

页码：3645 / 3652

页数：8

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