Quantitative Structure‐Property Relationship on Prediction of the Interaction Parameters δ 2 t of Organic Compounds

To predict the interaction parameters δ2 t of surfactants or organic substances in aqueous solution, a quantitative structure‐property relationship (QSPR) has been found for 30 compounds that belong to six series by using MNDO‐MOPAC7.0 software. The regressed model of δ2 t first included 7 descriptors (R 2=0.925) selected from more than 30. They are the total molecular energy E t , the total electronic energy E e , the energies of the lowest unoccupied molecular orbit and the highest occupied molecular orbit E LUMO and E HOMO, the heat of formation of molecule ΔH f , the relative number of oxygen and nitrogen atoms of the hydrophilic segment (RNNO), and the Kier and Hall index of zero order of the hydrophobic fragment of compound KH0. This correlation has been improved (R 2=0.995) when the square roots of RNNO and KH0 are considered as descriptors.