Thinking in structure-activity relationships -: a way forward towards sustainable chemistry

被引:25
|
作者
Jastorff, Bernd
Stoermann, Reinhold
Ranke, Johannes
机构
[1] Univ Bremen, Ctr Environm Res & Technol, UFT, Dept Bioorgan Chem, Bremen, Germany
[2] Cheops GmbH, Bremen, Germany
关键词
molecular design; molecular interaction potentials; structure-activity relationships; sustainable chemistry;
D O I
10.1002/clen.200720018
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
Thinking in structure-activity relationships (T-SAR) is presented as an approach to a systematic collection and networking of knowledge and hypotheses regarding chemical structures. T-SAR can be accompanied by quantitative correlation studies commonly referred to as quantitative structure-activity relationships (QSAR) or linear free energy relationships (LFER). Some important limitations of these quantitative approaches are illustrated using the examples of biopartitioning and equilibrium partitioning in general. A systematic scheme for the qualitative analysis of a structural formula in seventeen steps is shown, covering stereo chemistry, molecular interaction potentials, and reactivity. As an example for the application of T-SAR, contributions to the molecular design of ionic liquids are described.
引用
收藏
页码:399 / 405
页数:7
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