title: 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.
authors.affiliation: Department of Chemistry, Razi University, Kermanshah, Iran.
authors.forename: M
authors.initials: M
authors.lastname: Shamsipur
authors.forename: B
authors.initials: B
authors.lastname: Hemmateenejad
authors.forename: M
authors.initials: M
authors.lastname: Akhond
authors.forename: H
authors.initials: H
authors.lastname: Sharghi