当前位置: X-MOL 学术J. Mol. Liq. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Solubility modelling and solvent effect for domperidone in twelve green solvents
Journal of Molecular Liquids ( IF 6 ) Pub Date : 2018-04-03 , DOI: 10.1016/j.molliq.2018.03.121
Min Zheng , Jiao Chen , Gaoquan Chen , Ali Farajtabar , Hongkun Zhao

Solid solubility is a significant physical property for a drug development and design. In the present work, the domperidone solubility, which has less study in the near-term, was reported, which was determined by the shake-flask method in twelve green solvents e.g. methanol, ethanol, isopropanol, n-propanol, n-butanol, isobutanol, acetonitrile, N,N-dimethylformamide (DMF), water, dimethyl sulfoxide (DMSO), N,N-dimethylacetamide (DMA), ethylene glycol (EG) at the temperatures from 278.15 to 318.15 K under atmospheric pressure (p = 101.2 kPa). The domperidone solubility in the twelve solvents increased with the increasing temperature. At a desired temperature, they obeyed the following order from high to low in these solvents: DMA > DMSO > DMF > butanol > n-propanol > (isobutanol, EG) > ethanol > isopropanol > methanol > acetonitrile > water. The experimental solubility was described mathematically with the Buchowski–Książczak λh equation, Apelblat equation Wilson model and NRTL model. The largest percentage of relative average deviation was 3.28 × 10−2, and the maximum value of root-mean-square deviation was 3.16 × 10−5. On the basis of the Wilson model, the mixing properties, e.g. mixing Gibbs energy, mixing enthalpy, mixing entropy, activity coefficient at infinitesimal concentration and reduced excess enthalpy were computed. Moreover, the solvent effect was studied by using the concept of Kamlet-Taft Linear Solvation Energy Relationship. The type and extent and direction of solvent-solvent and solute-solvent interactions were identified.



中文翻译:

多潘立酮在十二种绿色溶剂中的溶解度建模和溶剂效应

固体溶解度是药物开发和设计的重要物理性能。在目前的工作中,报道了在短期内研究较少的多潘立酮溶解度,这是通过摇瓶法在十二种绿色溶剂(例如甲醇,乙醇,异丙醇,正丙醇丁醇,异丁醇,乙腈,ññ二甲基甲酰胺(DMF),水,二甲亚砜(DMSO),ññ在大气压力下二甲基乙酰胺(DMA),乙二醇(EG)在温度从278.15到318.15 K(p = 101.2 kPa)。多潘立酮在十二种溶剂中的溶解度随温度的升高而增加。在所需温度下,他们在这些溶剂中从高到低遵循以下顺序:DMA> DMSO> DMF>丁醇> 正丙醇>(异丁醇,EG)>乙醇>异丙醇>甲醇>乙腈>水。用Buchowski– Książczakλh方程,Apelblat方程Wilson模型和NRTL模型对实验溶解度进行了数学描述。相对平均偏差的最大百分比为3.28×10 -2,均方根偏差的最大值为3.16×10 -5。在威尔逊模型的基础上,计算了混合特性,例如混合吉布斯能量,混合焓,混合熵,无穷小浓度下的活度系数和减少的过量焓。此外,通过使用Kamlet-Taft线性溶剂化能量关系的概念研究了溶剂效应。确定了溶剂-溶剂和溶质-溶剂相互作用的类型,程度和方向。

更新日期:2018-04-03
down
wechat
bug