Kinetics of co-crystal formation with caffeine and citric acid via liquid-assisted grinding analyzed using the distinct element method
[Display omitted] The kinetics of co-crystal formation of caffeine (CF) with citric acid (CTA) was evaluated. Ball milling of CF and CTA in molar ratios of 4:1, 3:1, 2:1, 1:1, 1:2, 1:3, and 1:4 was performed by the liquid-assisted grinding (LAG) method. The samples were characterized by powder X-ray...
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| Veröffentlicht in: | European journal of pharmaceutical sciences 2015-08, Vol.76, p.217-224 |
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| creator | Shimono, Keisuke Kadota, Kazunori Tozuka, Yuichi Shimosaka, Atsuko Shirakawa, Yoshiyuki Hidaka, Jusuke |
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The kinetics of co-crystal formation of caffeine (CF) with citric acid (CTA) was evaluated. Ball milling of CF and CTA in molar ratios of 4:1, 3:1, 2:1, 1:1, 1:2, 1:3, and 1:4 was performed by the liquid-assisted grinding (LAG) method. The samples were characterized by powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FT-IR) and differential scanning calorimetry (DSC). Two types of co-crystals (co-crystal-1, a 1:1 CF-CTA co-crystal; and co-crystal-2, a new co-crystal form) were obtained. The kinetic characteristics of this new co-crystal formation were assessed by calculating the ball impact energy and force using the distinct element method (DEM) simulations. The results indicated that co-crystal-2 creation occurred under a condition in which the ball impact force exceeded a certain threshold value. Moreover, the total ball impact energy was positively correlated with co-crystal formation, exhibiting a higher ball impact force than the threshold value. The kinetics of co-crystal-2 formation was almost consistent with the Jander equation. Consequently, co-crystal-2 formation could be explained according to a three-dimensional diffusion mechanism. |
| doi_str_mv | 10.1016/j.ejps.2015.05.017 |
| format | Article |
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The kinetics of co-crystal formation of caffeine (CF) with citric acid (CTA) was evaluated. Ball milling of CF and CTA in molar ratios of 4:1, 3:1, 2:1, 1:1, 1:2, 1:3, and 1:4 was performed by the liquid-assisted grinding (LAG) method. The samples were characterized by powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FT-IR) and differential scanning calorimetry (DSC). Two types of co-crystals (co-crystal-1, a 1:1 CF-CTA co-crystal; and co-crystal-2, a new co-crystal form) were obtained. The kinetic characteristics of this new co-crystal formation were assessed by calculating the ball impact energy and force using the distinct element method (DEM) simulations. The results indicated that co-crystal-2 creation occurred under a condition in which the ball impact force exceeded a certain threshold value. Moreover, the total ball impact energy was positively correlated with co-crystal formation, exhibiting a higher ball impact force than the threshold value. The kinetics of co-crystal-2 formation was almost consistent with the Jander equation. Consequently, co-crystal-2 formation could be explained according to a three-dimensional diffusion mechanism.</description><identifier>ISSN: 0928-0987</identifier><identifier>EISSN: 1879-0720</identifier><identifier>DOI: 10.1016/j.ejps.2015.05.017</identifier><identifier>PMID: 25998562</identifier><language>eng</language><publisher>Netherlands: Elsevier B.V</publisher><subject>Caffeine - chemistry ; Calorimetry, Differential Scanning ; Chemistry, Pharmaceutical ; Citric Acid - chemistry ; Crystallization ; Crystallography, X-Ray ; Impact energy ; Jander equation ; Kinetics ; Mechanochemistry ; Models, Chemical ; Planetary ball mill ; Powder Diffraction ; Spectroscopy, Fourier Transform Infrared ; Technology, Pharmaceutical - methods</subject><ispartof>European journal of pharmaceutical sciences, 2015-08, Vol.76, p.217-224</ispartof><rights>2015 Elsevier B.V.</rights><rights>Copyright © 2015 Elsevier B.V. All rights reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c356t-907e45a42a566aeb6fd6b2ec5083b094f5c589cae85a2b20ff7dc06722b75ad3</citedby><cites>FETCH-LOGICAL-c356t-907e45a42a566aeb6fd6b2ec5083b094f5c589cae85a2b20ff7dc06722b75ad3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.ejps.2015.05.017$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/25998562$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Shimono, Keisuke</creatorcontrib><creatorcontrib>Kadota, Kazunori</creatorcontrib><creatorcontrib>Tozuka, Yuichi</creatorcontrib><creatorcontrib>Shimosaka, Atsuko</creatorcontrib><creatorcontrib>Shirakawa, Yoshiyuki</creatorcontrib><creatorcontrib>Hidaka, Jusuke</creatorcontrib><title>Kinetics of co-crystal formation with caffeine and citric acid via liquid-assisted grinding analyzed using the distinct element method</title><title>European journal of pharmaceutical sciences</title><addtitle>Eur J Pharm Sci</addtitle><description>[Display omitted]
The kinetics of co-crystal formation of caffeine (CF) with citric acid (CTA) was evaluated. Ball milling of CF and CTA in molar ratios of 4:1, 3:1, 2:1, 1:1, 1:2, 1:3, and 1:4 was performed by the liquid-assisted grinding (LAG) method. The samples were characterized by powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FT-IR) and differential scanning calorimetry (DSC). Two types of co-crystals (co-crystal-1, a 1:1 CF-CTA co-crystal; and co-crystal-2, a new co-crystal form) were obtained. The kinetic characteristics of this new co-crystal formation were assessed by calculating the ball impact energy and force using the distinct element method (DEM) simulations. The results indicated that co-crystal-2 creation occurred under a condition in which the ball impact force exceeded a certain threshold value. Moreover, the total ball impact energy was positively correlated with co-crystal formation, exhibiting a higher ball impact force than the threshold value. The kinetics of co-crystal-2 formation was almost consistent with the Jander equation. Consequently, co-crystal-2 formation could be explained according to a three-dimensional diffusion mechanism.</description><subject>Caffeine - chemistry</subject><subject>Calorimetry, Differential Scanning</subject><subject>Chemistry, Pharmaceutical</subject><subject>Citric Acid - chemistry</subject><subject>Crystallization</subject><subject>Crystallography, X-Ray</subject><subject>Impact energy</subject><subject>Jander equation</subject><subject>Kinetics</subject><subject>Mechanochemistry</subject><subject>Models, Chemical</subject><subject>Planetary ball mill</subject><subject>Powder Diffraction</subject><subject>Spectroscopy, Fourier Transform Infrared</subject><subject>Technology, Pharmaceutical - methods</subject><issn>0928-0987</issn><issn>1879-0720</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kM2KFDEUhYMoTs_oC7iQLN1Um0pX_sCNDKMODriZfUglN9O3qZ-eJDXSPoDPbYoeXQoHLvfynQP3EPKuZduWtfLjYQuHY95y1ootq2rVC7JptTINU5y9JBtmuG6Y0eqCXOZ8YIxJrdhrcsGFMVpIviG_v-MEBX2mc6R-bnw65eIGGuc0uoLzRH9i2VPvYoRKUjcF6rEk9NR5DPQJHR3wccHQuJwxFwj0IeEUcHqosBtOv-plyeta9kBDRXDyhcIAI0yFjlD2c3hDXkU3ZHj7PK_I_Zeb--tvzd2Pr7fXn-8avxOyNIYp6ITruBNSOuhlDLLn4AXTu56ZLgovtPEOtHC85yxGFTyTivNeCRd2V-TDOfaY5scFcrEjZg_D4CaYl2xbqaUxne5URfkZ9WnOOUG0x4SjSyfbMrvWbw92rd-u9VtW1a6m98_5Sz9C-Gf523cFPp0BqE8-ISSbPcLkIWACX2yY8X_5fwAtFJnO</recordid><startdate>20150830</startdate><enddate>20150830</enddate><creator>Shimono, Keisuke</creator><creator>Kadota, Kazunori</creator><creator>Tozuka, Yuichi</creator><creator>Shimosaka, Atsuko</creator><creator>Shirakawa, Yoshiyuki</creator><creator>Hidaka, Jusuke</creator><general>Elsevier B.V</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20150830</creationdate><title>Kinetics of co-crystal formation with caffeine and citric acid via liquid-assisted grinding analyzed using the distinct element method</title><author>Shimono, Keisuke ; Kadota, Kazunori ; Tozuka, Yuichi ; Shimosaka, Atsuko ; Shirakawa, Yoshiyuki ; Hidaka, Jusuke</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c356t-907e45a42a566aeb6fd6b2ec5083b094f5c589cae85a2b20ff7dc06722b75ad3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Caffeine - chemistry</topic><topic>Calorimetry, Differential Scanning</topic><topic>Chemistry, Pharmaceutical</topic><topic>Citric Acid - chemistry</topic><topic>Crystallization</topic><topic>Crystallography, X-Ray</topic><topic>Impact energy</topic><topic>Jander equation</topic><topic>Kinetics</topic><topic>Mechanochemistry</topic><topic>Models, Chemical</topic><topic>Planetary ball mill</topic><topic>Powder Diffraction</topic><topic>Spectroscopy, Fourier Transform Infrared</topic><topic>Technology, Pharmaceutical - methods</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shimono, Keisuke</creatorcontrib><creatorcontrib>Kadota, Kazunori</creatorcontrib><creatorcontrib>Tozuka, Yuichi</creatorcontrib><creatorcontrib>Shimosaka, Atsuko</creatorcontrib><creatorcontrib>Shirakawa, Yoshiyuki</creatorcontrib><creatorcontrib>Hidaka, Jusuke</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>European journal of pharmaceutical sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shimono, Keisuke</au><au>Kadota, Kazunori</au><au>Tozuka, Yuichi</au><au>Shimosaka, Atsuko</au><au>Shirakawa, Yoshiyuki</au><au>Hidaka, Jusuke</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Kinetics of co-crystal formation with caffeine and citric acid via liquid-assisted grinding analyzed using the distinct element method</atitle><jtitle>European journal of pharmaceutical sciences</jtitle><addtitle>Eur J Pharm Sci</addtitle><date>2015-08-30</date><risdate>2015</risdate><volume>76</volume><spage>217</spage><epage>224</epage><pages>217-224</pages><issn>0928-0987</issn><eissn>1879-0720</eissn><abstract>[Display omitted]
The kinetics of co-crystal formation of caffeine (CF) with citric acid (CTA) was evaluated. Ball milling of CF and CTA in molar ratios of 4:1, 3:1, 2:1, 1:1, 1:2, 1:3, and 1:4 was performed by the liquid-assisted grinding (LAG) method. The samples were characterized by powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FT-IR) and differential scanning calorimetry (DSC). Two types of co-crystals (co-crystal-1, a 1:1 CF-CTA co-crystal; and co-crystal-2, a new co-crystal form) were obtained. The kinetic characteristics of this new co-crystal formation were assessed by calculating the ball impact energy and force using the distinct element method (DEM) simulations. The results indicated that co-crystal-2 creation occurred under a condition in which the ball impact force exceeded a certain threshold value. Moreover, the total ball impact energy was positively correlated with co-crystal formation, exhibiting a higher ball impact force than the threshold value. The kinetics of co-crystal-2 formation was almost consistent with the Jander equation. Consequently, co-crystal-2 formation could be explained according to a three-dimensional diffusion mechanism.</abstract><cop>Netherlands</cop><pub>Elsevier B.V</pub><pmid>25998562</pmid><doi>10.1016/j.ejps.2015.05.017</doi><tpages>8</tpages></addata></record> |
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| subjects | Caffeine - chemistry Calorimetry, Differential Scanning Chemistry, Pharmaceutical Citric Acid - chemistry Crystallization Crystallography, X-Ray Impact energy Jander equation Kinetics Mechanochemistry Models, Chemical Planetary ball mill Powder Diffraction Spectroscopy, Fourier Transform Infrared Technology, Pharmaceutical - methods |
| title | Kinetics of co-crystal formation with caffeine and citric acid via liquid-assisted grinding analyzed using the distinct element method |
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