Quantitative super-structural/ activity

Ivanciuc T, Ivanciuc O, Klein DJ. Modeling the bioconcentration factors and bioaccumulation factors of polychlorinated biphenyls with posetic quantitative super-structure/activity relationships (QSSAR). Mol Divers 2006 10 133-45. 

The first two chapters are devoted to a static presentation of chemical concepts. However, chemistry is the science of reactions and interactions. In the third chapter Klein and Ivanciuc show, how partial order can be applied within the context of substitution patterns. The authors demonstrate for example that partial order relations and an order based on environmental toxicities match very well and how a parameter free approach to QSAR can be found (see also topic 3). Methodologically the reader will leam how chemical structures and partially ordered sets can be related and how interpolation schemes are working. Finally, the important idea to extend the field of chemical property estimations by the concept or quantitative super-structure activity relationships is discussed. 

One sees that the structure of a posetic reaction diagram retains some information about molecular structure. Certainly the investigation of the information inherent in a reaction diagram should be developed in a theoretical format, and different possible uses should be explored. To recognize the attention beyond the local structure to placement in a whole network, one might then speak of quantitative super-structural/activity relationships, or QSSAR. Or in dealing with more conventional physical or chemical properties one could speak of QSSPR. 

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