DOI: 10.1016/j.jcou.2018.05.009
Scopus记录号: 2-s2.0-85047506231
论文题名: A new chemical structure-based model to estimate solid compound solubility in supercritical CO2
作者: Baghban A. ; Sasanipour J. ; Zhang Z.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2018
卷: 26 起始页码: 262
结束页码: 270
语种: 英语
英文关键词: Chemical structure
; Drug
; Least square support vector machine
; Solubility
; Supercritical CO2
Scopus关键词: Carbon dioxide
; Effluent treatment
; Solubility
; Statistical tests
; Structure (composition)
; Supercritical fluids
; Support vector machines
; Average absolute relative deviations
; Determination coefficients
; Drug
; Least Square Support Vector Machine (LS-SVM)
; Least square support vector machines
; Semi-empirical correlation
; Supercritical CO2
; Supercritical technology
; Drug delivery
英文摘要: Utilization of new approaches in the determination of drug solubility in supercritical fluids can reduce the computation time and represent reliable results. This also leads to more applications of the supercritical technology in the field of drug manufacturing. A least-square support vector machine (LSSVM) approach is employed in this study in order to predict 33 different drug solubility in supercritical CO2. The solubility of the drugs is estimated as a function of temperature, pressure, supercritical CO2 density, and 20 different chemical substructures. LSSVM results are then compared to those obtained from 8 previously reported semi-empirical correlations. Satisfying predictions are performed by the proposed LSSVM with an average absolute relative deviation of 4.92% and determination coefficient of 0.998 for the testing dataset. Therefore, the proposed LSSVM can be applied as a reliable predictive tool to estimate the drugs' solubility, if drugs' chemical structures are given. © 2018 Elsevier Ltd. All rights reserved. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/111890
Appears in Collections: 气候减缓与适应
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作者单位: Chemical Engineering Department, Amirkabir University of Technology (Tehran Polytechnic), Mahshahr Campus, Mahshahr, Iran; Gas Engineering Department, Petroleum University of Technology, Ahwaz, Iran; School of Chemistry and Chemical Engineering, Chongqing University of Technology, Chongqing, 400054, China; Key Laboratory of Low-grade Energy Utilization Technologies and Systems, Ministry of Education of China, Chongqing University, Chongqing, 400044, China
Recommended Citation:
Baghban A.,Sasanipour J.,Zhang Z.. A new chemical structure-based model to estimate solid compound solubility in supercritical CO2[J]. Journal of CO2 Utilization,2018-01-01,26