Application of the rough sets theory in structure activity relationship of antielectrostatic ammonium compounds.

The relationships between the chemical structure and the antielectrostatic effect of 112 ammonium compounds were analysed using the method of rough sets. The antielectrostatic activity was determined by measurements of the maximum voltage induced. Using the rough sets approach the smallest set of condition attributes significant for high quality of classification has been found. The resulting decision rules describe relations between the structure and the antielectrostatic properties of ammonium chlorides in terms of significant condition attributes. This may be helpful in predicting the structures of the new antielectrostatic compounds to be synthesized.