Solubility prediction for cholesterol and desmosterol in mixed solvents via NRTL-SAC and COSMO-RS

doi:10.3969/j.issn.0438-1157.2013.10.003

CIESC Journal ›› 2013, Vol. 64 ›› Issue (10): 3505-3513.DOI: 10.3969/j.issn.0438-1157.2013.10.003

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Solubility prediction for cholesterol and desmosterol in mixed solvents via NRTL-SAC and COSMO-RS

XU Qingqing^1,2, SU Baogen¹, CHEN Wei¹, YANG Yiwen¹, REN Qilong¹

1. Key Laboratory of Biomass Chemical Engineering of Ministry of Education, Zhejiang University, Hangzhou 310027, Zhejiang, China;
2. College of Chemical and Material Engineering, Quzhou University, Quzhou 324000, Zhejiang, China

Received:2013-02-27 Revised:2013-05-31 Online:2013-10-05 Published:2013-10-05
Supported by:
supported by the Twelfth Five-Year Plan for National Science & Technology Pillar Program(2011BAD23B03)and the National Natural Science Foundation of China(20936005).

胆甾醇和链甾醇在混合溶剂中溶解度的NRTL-SAC和COSMO-RS预测

许青青^1,2, 苏宝根¹, 陈蔚¹, 杨亦文¹, 任其龙¹

1. 浙江大学生物质化工教育部重点实验室, 浙江杭州 310027;
2. 衢州学院化学与材料工程学院, 浙江衢州 324000

通讯作者: 杨亦文
作者简介:许青青(1969-),女,副教授。
基金资助:
国家“十二五”科技支撑计划项目(2011BAD23B03);国家自然科学基金重点项目(20936005)

Abstract

Abstract: Solubility of cholesterol and desmosterol in mixed solvents was predicted via two thermodynamic models,NRTL-SAC and COSMO-RS.With experimental data as the basis,average relative deviation(ARD)was used to evaluate the prediction effects of the models.To fill the blank of solubility data,the solubilities of two sterols at 298.2 K in mixed solvent with different compositions were determined using the static method combined with high performance liquid chromatography(HPLC).The ARDs by NRTL-SAC for two sterols in mixed solvents are less than 50.58%.The prediction results by COSMO-RS are extremely dissatisfied,but the predicted values satisfactorily agree with the experimental values by using an experimental datum.The total ARDs for cholesterol and desmosterol in n-hexane + ethanol mixed solvents decrease to 12.77% and 21.32% from 80.57% and 82.30%,respectively.The results show that NRTL-SAC from limited experimental data and COSMO-RS with only one experimental datum can be used for solubility prediction for two sterols,and are useful in rapid selection of suitable solvents for industrial separation and purification processes.

Key words: cholesterol, desmosterol, solubility, NRTL-SAC, COSMO-RS

摘要： 使用两个热力学模型NRTL-SAC和COSMO-RS预测胆甾醇和链甾醇在混合溶剂中的溶解度,并以实验数据为计算基准,通过平均相对偏差(ARD)评价模型的预测效果。为填补溶解度数据空白,采用静态法结合高效液相色谱法(HPLC)测定了298.2 K下两种甾醇分别随混合溶剂组成变化的溶解度。NRTL-SAC对两种甾醇的溶解度预测在满意范围,最大ARD为50.58%。COSMO-RS预测结果非常不理想。通过改进,输入一个298.2 K时的实验值预测同一混合溶剂组成下随温度变化的溶解度,结果预测值与实验值吻合得较好,胆甾醇和链甾醇在(正己烷+乙醇)混合溶剂中,总的ARD分别从80.57%和82.30%降为12.77%和21.32%。上述结果表明,只需少量实验数据的NRTL-SAC和只需一个实验数据的COSMO-RS(ref)可用于两种甾醇溶解度的预测,为工业分离纯化过程中的溶剂快速筛选提供重要的理论依据。

关键词: 胆甾醇, 链甾醇, 溶解度, NRTL-SAC, COSMO-RS

CLC Number:

XU Qingqing, SU Baogen, CHEN Wei, YANG Yiwen, REN Qilong. Solubility prediction for cholesterol and desmosterol in mixed solvents via NRTL-SAC and COSMO-RS[J]. CIESC Journal, 2013, 64(10): 3505-3513.

许青青, 苏宝根, 陈蔚, 杨亦文, 任其龙. 胆甾醇和链甾醇在混合溶剂中溶解度的NRTL-SAC和COSMO-RS预测[J]. 化工学报, 2013, 64(10): 3505-3513.

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Solubility prediction for cholesterol and desmosterol in mixed solvents via NRTL-SAC and COSMO-RS

胆甾醇和链甾醇在混合溶剂中溶解度的NRTL-SAC和COSMO-RS预测

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