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 stereochemistry, molecular interaction potentials, and reactivity. As an example for the application of T‐SAR, contributions to the molecular design of ionic liquids are described.
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Jastorff et al. (2007) studied this question.
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