title: Micellar solid-phase microextraction for determining partition coefficients of substituted polycyclic aromatic hydrocarbons in micellar media: possible prediction of hydrocarbon-micelle behaviour.
abstract: Micellar solid-phase microextraction (MSPME) coupled to gas chromatography-mass spectrometry (GC-MS) has been used to obtain partition coefficients of a group of 18 substituted aromatic hydrocarbons to ionic and nonionic micelles. Statistical and factor analyses have been utilized to establish some general equations relating molecular descriptors of non-substituted polycyclic aromatic hydrocarbons and their partition coefficients obtained by MSPME. The obtained equations have correlation coefficients higher than 0.94. They are used to predict hydrocarbon-micelle partition coefficients for a group of hydrocarbons with reported literature values giving a correlation coefficient of 0.98 and a standard deviation of the prediction of 0.182. The predictive model was also applied to substituted polycyclic aromatic hydrocarbons with partition coefficient values obtained by MSPME, with a 69% level of success.
authors.affiliation: Department of Analytical Chemistry, Nutrition and Food Science, University of La Laguna, Campus de Anchieta, Astrofísico Francisco Sánchez s/n, 38205, La Laguna, Spain. veropino@ull.es
authors.forename: Verónica
authors.initials: V
authors.lastname: Pino
authors.forename: Ana M
authors.initials: AM
authors.lastname: Afonso
authors.forename: Juan H
authors.initials: JH
authors.lastname: Ayala
authors.forename: Venerando
authors.initials: V
authors.lastname: González
mesh_terms: D002138:Calibration; D008823:Micelles; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D012680:Sensitivity and Specificity; D052617:Solid Phase Microextraction / Q000379:methods*
chemical_list: D008823:Micelles; D011084:Polycyclic Aromatic Hydrocarbons