Micellar solid-phase microextraction for determining partition coefficients of substituted polycyclic aromatic hydrocarbons in micellar media: possible prediction of hydrocarbon–micelle behaviour
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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.
KeywordsSolid-phase microextraction Micellar media Partition coefficients Gas chromatography-mass spectrometry Polycyclic aromatic hydrocarbons
Verónica Pino would like to thank the Spanish Ministry of Education and Science (Spain) the “Juan de la Cierva” contract with the University of La Laguna.
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