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

XU Qingqing; SU Baogen; CHEN Wei; YANG Yiwen; REN Qilong

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

更新时间：2025-12-10

- Solubility prediction for cholesterol and desmosterol in mixed solvents via NRTL-SAC and COSMO-RS
- CIESC Journal Issue 10, Pages: 3505-3513(2013)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
- DOI：10.3969/j.issn.0438-1157.2013.10.003
  CLC： Q013.1O645.12
- Online First：05 October 2013，
  
  Published：05 October 2013
- 稿件说明：
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XU Qingqing, SU Baogen, CHEN Wei, et al. Solubility prediction for cholesterol and desmosterol in mixed solvents via NRTL-SAC and COSMO-RS[J]. CIESC Journal, 2013, (10): 3505-3513.
DOI：

XU Qingqing, SU Baogen, CHEN Wei, et al. Solubility prediction for cholesterol and desmosterol in mixed solvents via NRTL-SAC and COSMO-RS[J]. CIESC Journal, 2013, (10): 3505-3513. DOI： 10.3969/j.issn.0438-1157.2013.10.003.

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。

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.

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