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Nucleation of the Theophylline:Salicylic Acid 1:1 Cocrystal

机译：茶碱的成核：水杨酸1：1个COCRYSTAL

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摘要

The nucleation behavior of the theophylline-salicylic acid 1:1 (THP:SA) cocrystal in chloroform has been investigated and compared with the corresponding behavior of the pure compounds. Induction times have been determined at different supersaturations at 10 degrees C under each condition in approximately 40-80 repetition experiments in 20 mL vials. Nucleation times, extracted from the median induction times by accounting for a nucleus growth time, have been used to determine the interfacial energy and the pre-exponential factor within the classical nucleation theory. Results show that the cocrystal at equal driving force has a longer nucleation time, or to reach equal nucleation time, the cocrystal requires a higher driving force. Pure theophylline is easier to nucleate than pure salicylic acid, despite the latter having a smaller molecular size, higher solubility, and is expected to form dimers already in the solution. The cocrystal is found to have an interfacial energy in between the respective values for the pure compounds. However, the higher molecular volume of the cocrystal, taken as the volume of the 1:1 theophylline-salicylic acid assembly, leads to the highest nucleation work, which, together with a low pre-exponential factor, explains why the cocrystal is the most difficult to nucleate. The experimentally extracted pre-exponential factor of the cocrystal is very similar to that of THP, and similar trends are observed from theoretical expressions of volume-diffusion- and surface-integration-controlled nucleation, respectively.
机译：研究了茶碱-水杨酸1:1（THP:SA）共晶体在氯仿中的成核行为，并与纯化合物的成核行为进行了比较。在每种条件下，在20毫升小瓶中进行大约40-80次重复实验，在10℃的不同过饱和度下测定诱导时间。在经典成核理论中，从中值诱导时间中计算出的成核时间已用于确定界面能和指数前因子。结果表明，等驱动力下共晶的成核时间较长，或者说为了达到等成核时间，共晶需要更高的驱动力。纯茶碱比纯水杨酸更容易成核，尽管后者的分子尺寸更小，溶解度更高，并且有望在溶液中形成二聚体。发现共晶的界面能介于纯化合物的相应值之间。然而，以1:1茶碱-水杨酸组装体的体积作为共晶的较高分子体积，导致最高的成核功，这与较低的指数前因子一起解释了为什么共晶最难成核。实验提取的共晶指数前因子与THP非常相似，从体积扩散和表面积分控制成核的理论表达式中分别观察到了类似的趋势。

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  • 来源
    《Crystal growth & design》 |2021年第5期|共9页
  • 作者

    McTague Hannah; Rasmuson Ake C.;

  • 作者单位

    Univ Limerick Synth &

    Solid State Pharmaceut Ctr SSPC Bernal Inst Dept Chem &

    Environm Sci Limerick V94 T9PX Ireland;

    Univ Limerick Synth &

    Solid State Pharmaceut Ctr SSPC Bernal Inst Dept Chem &

    Environm Sci Limerick V94 T9PX Ireland;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
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