Systematic Selection of Green Solvents for Organic Reacting Systems

›› 2008, Vol. 16 ›› Issue (3): 376-383.

Systematic Selection of Green Solvents for Organic Reacting Systems

Milica Folić, Rafiqul Gani, Concepción Jiménez-González, David J. C. Constable

1. CAPEC, Department of Chemical Engineering, Technical University of Denmark, Dk-2800 Lyngby, Denmark;
2. Glaxo Smith-Kline, CEHS, 5 Moore Drive, Research Triangle Park, NC, 27709, USA;
3. Glaxo Smith-Kline, CEHS, 1 Franklin Plaza, Philadelphia, PA, 19406, USA

收稿日期:2007-09-22 修回日期:2008-02-18 出版日期:2008-06-28 发布日期:2008-06-28
通讯作者: Rafiqul Gani,E-mail:rag@kt.dtu.dk
基金资助:
PRISM FP6 Marie Curie Research Training Network (MRTN-CT-2004-512233)

Systematic Selection of Green Solvents for Organic Reacting Systems

Milica Folić, Rafiqul Gani, Concepción Jiménez-González, David J. C. Constable

1. CAPEC, Department of Chemical Engineering, Technical University of Denmark, Dk-2800 Lyngby, Denmark;
2. Glaxo Smith-Kline, CEHS, 5 Moore Drive, Research Triangle Park, NC, 27709, USA;
3. Glaxo Smith-Kline, CEHS, 1 Franklin Plaza, Philadelphia, PA, 19406, USA

Received:2007-09-22 Revised:2008-02-18 Online:2008-06-28 Published:2008-06-28
Supported by:
PRISM FP6 Marie Curie Research Training Network (MRTN-CT-2004-512233)

摘要/Abstract

摘要： The solvent selection methodology developed earlier by Gani et al.(Comp.Chem.Eng.,2005)has been extended to handle multi-step reaction systems.The solvent selection problem was formulated based on the methodology guidelines,and solved using ICAS software tool.A list with solvent candidates is generated so that it can be further investigated experimentally.Comments and clarifications from chemists have been incorporated into the problem formulations to clarify the role of the solvents in the chemistry and potential reactivity issues.Highly promising results were obtained,in accordance with industrial process data.

关键词: pharmaceutical synthesis, green chemistry, green engineering, solvent selection, computer-aided molecular design

Abstract: The solvent selection methodology developed earlier by Gani et al.(Comp.Chem.Eng.,2005)has been extended to handle multi-step reaction systems.The solvent selection problem was formulated based on the methodology guidelines,and solved using ICAS software tool.A list with solvent candidates is generated so that it can be further investigated experimentally.Comments and clarifications from chemists have been incorporated into the problem formulations to clarify the role of the solvents in the chemistry and potential reactivity issues.Highly promising results were obtained,in accordance with industrial process data.

Key words: pharmaceutical synthesis, green chemistry, green engineering, solvent selection, computer-aided molecular design

Milica Folić, Rafiqul Gani, Concepción Jiménez-González, David J. C. Constable. Systematic Selection of Green Solvents for Organic Reacting Systems[J]. , 2008, 16(3): 376-383.

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Systematic Selection of Green Solvents for Organic Reacting Systems

Systematic Selection of Green Solvents for Organic Reacting Systems

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