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

A quantitative structure-property relationship study is suggested for the p rediction of acidity constants of some recently synthesized 9,10-anthraquin one 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 mult iple linear regression. The PLS-SVD procedure resulted in a better predicti on ability and was found to be insensitive to noneffective descriptors. The classification of anthraquinones by the calculated descriptors was establi shed. (C) 2001 Elsevier Science B.V. All rights reserved.