Quantitative structure–property relationship study of acidity constants of some 9,10-anthraquinone derivatives using multiple linear regression and partial least-squares procedures

Abstract

A quantitative structure–property relationship study is suggested for the prediction of acidity constants of some recently synthesized 9,10-anthraquinone derivatives in binary methanol–water mixtures. Modeling of the acidity constant of the anthraquinones as a function of physicochemical parameters and mole fraction of methanol was established by means of the partial least-squares algorithm based on singular value decomposition (PLS-SVD) and multiple linear regression. The PLS-SVD procedure resulted in a better prediction ability and was found to be insensitive to noneffective descriptors. The classification of anthraquinones by the calculated descriptors was established.