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首页> 外文期刊>Chemical Engineering Research & Design: Transactions of the Institution of Chemical Engineers >Modeling of drug solubility in supercritical carbon dioxide using equation of state based on hole theory with molecular surface charge density
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Modeling of drug solubility in supercritical carbon dioxide using equation of state based on hole theory with molecular surface charge density

机译：药物溶解度的超临界建模使用状态方程基于二氧化碳黑洞理论和分子表面电荷密度

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Equation of state based on hole theory with molecular surface charge density was developed for the modeling of drug solubility in supercritical carbon dioxide. In the hole theory, the density change of supercritical carbon dioxide can be represented by the number of holes in the system. The molecular interaction energy parameter was estimated using the interactions of segments on the molecular surface given by a quantum calculation using conductor-like screening model. The only one parameter, coordination number around a molecule was fitted to the experimental data of the drug solubility in supercritical carbon dioxide. The solubilities of the eighteen drugs in supercritical carbon dioxide were modeled by the equation of state with the molecular surface charge density. The effect of the molecular pair for the coordination number on the correlated results was investigated. It is found that the results using the fitted parameter of the solute-solute pair coordination number result in the modeling performance better than those of carbon dioxide-solute coordination number. The results of the modeling of drug solubility in supercritical carbon dioxide are compared with the experimental data. The average absolute relative deviation between the experimental and calculated results of the solubility for the drug composed of C, H and O atoms acetylsalicylic acid, benzoic acid, ferulic acid, (S)-naproxen, p-benzoquinone, propyl gallate, salicylic acid and vanillic acid is 0.38 smaller than those for compounds including N, F, I and S atoms, amical-48, benzocaine, caffeine, carbamazepine, (+/-)-flurbiprofen, methimazole, phenazopyridine, theobromine, theophylline and uracil, 0.59. (C) 2014 The Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.
机译：状态方程理论与基于洞分子表面电荷密度药物溶解度的建模超临界二氧化碳。超临界二氧化碳的密度变化二氧化碳可以用孔的数量在系统中。参数估计使用的相互作用在分子表面的部分量子计算使用conductor-like筛选模型。配位数周围分子原来的样貌药物溶解度的实验数据在超临界二氧化碳。十八岁的药物在超临界二氧化碳二氧化碳是由状态方程建模分子表面电荷密度。分子对协调的效果数字相关的结果调查。的拟合参数solute-solute对配位数导致建模性能比的碳dioxide-solute配位数。药物溶解度的建模超临界二氧化碳进行比较实验数据。实验和之间的相对偏差药物的溶解度的计算结果组成的C、H、O乙酰水杨酸的原子酸、苯甲酸、阿魏酸、萘普生、p-benzoquinone、没食子酸丙酯、水杨酸和香草酸是小于0.38化合物包括N、F和S原子,amical-48、苯坐卡因、咖啡因、卡马西平(+ / -) -flurbiprofen、甲硫咪唑、非那吡啶,可可碱、茶碱和尿嘧啶,0.59。2014年,化学工程师学会。爱思唯尔出版的帐面价值保留所有权利。

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