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Quantitative Solution Measurement for the Selection of Complexing Agents to Enable Purification by Impurity Complexation

机译：选择用于通过杂质络合纯化的络合剂的定量溶液测量

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摘要

The removal of carboxylic acid impurities from amide targets has been accomplished through crystallization featuring a complexing agent in solution. The interaction between the complexing agents and impurities was examined using isothermal titration calorimetry and the free energy of association obtained. From these data, the mechanism of solution association could be elucidated through the use of infrared spectroscopy, density functional theory calculations, and the judicious variation of solvent and complexing agent. Furthermore, the calculations employed were able to predict the free energy of association between the complexing agents and the impurity. This association energy was found to correlate with the improvement in purification that could be achieved by the addition of these complexing agents. Optimal complexing agent choice in a rationally selected crystallization solvent produced improvements in purity of 96%, greater than could be achieved by successive crystallizations. The applicability of this complexing agent strategy was demonstrated for the purification of fenofibrate, an active pharmaceutical ingredient, from its major impurity fenofibric acid. Improvements in purity were again greater than 90%, far more than could be achieved by an additional crystallization step. The success of this strategy indicates the importance of solution association in determining the efficiency of complexing agents and suggests an approach toward the rational selection of these compounds in silico.
机译：通过以溶液中的络合剂为特征的结晶已经完成了从酰胺靶中除去羧酸杂质的操作。使用等温滴定量热法检测络合剂和杂质之间的相互作用，并获得缔合的自由能。从这些数据中，可以通过使用红外光谱，密度泛函理论计算以及溶剂和络合剂的明智变化来阐明溶液缔合的机理。此外，所采用的计算能够预测络合剂和杂质之间缔合的自由能。发现该缔合能与通过添加这些络合剂可以实现的纯化的改善相关。在合理选择的结晶溶剂中选择最佳的络合剂，可以使纯度提高96％，这比连续结晶所能达到的更高。证明了这种络合剂策略可用于从主要杂质非诺贝特酸中纯化非诺贝特（一种活性药物成分）。纯度的提高再次大于90％，远远超过了额外的结晶步骤所能实现的。该策略的成功表明溶液缔合在确定络合剂效率方面的重要性，并提出了一种在计算机上合理选择这些化合物的方法。

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