title: The RP-HPLC measurement and QSPR analysis of logP(o/w) values of several Pt(II) complexes.
abstract: The n-octanol/water partition coefficient, logP(o/w), for a set of 24 Pt(II)-complexes was estimated by means of reversed-phase high performance liquid chromatography (RP-HPLC) technique using a C18 (ODS, octadecyl silane) column as a stationary phase and water/methanol mixtures as mobile phases. Based on the known logP(o/w) of several Pt(II)-complexes, we set a method to correlate the partition coefficient of this kind of complexes with the corresponding retention parameters. The best result was obtained from extrapolation to 0% of the organic modifier (MeOH) of the aqueous eluant. A quantitative structure-property relationship (QSPR) was constructed using molecular descriptors derived from density functional theory (DFT) calculations, which was found to correlate and predict these values with good accuracy. The use of DFT calculations is required because group-additive methods fail due to lack of values for appropriate fragments for many Pt(II)-complexes.
authors.affiliation: School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, UK.
authors.forename: James A
authors.initials: JA
authors.lastname: Platts
authors.forename: Steven P
authors.initials: SP
authors.lastname: Oldfield
authors.forename: Maria M
authors.initials: MM
authors.lastname: Reif
authors.forename: Alessandra
authors.initials: A
authors.lastname: Palmucci
authors.forename: Elisabetta
authors.initials: E
authors.lastname: Gabano
authors.forename: Domenico
authors.initials: D
authors.lastname: Osella
mesh_terms: D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D017671:Platinum Compounds / Q000032:analysis*; D020349:Surface Plasmon Resonance / Q000379:methods*
chemical_list: D017671:Platinum Compounds