Pino Verónica, Afonso Ana M, Ayala Juan H, González Venerando
Department of Analytical Chemistry, Nutrition and Food Science, University of La Laguna, Campus de Anchieta, Astrofísico Francisco Sánchez s/n, 38205, La Laguna, Spain.
Anal Bioanal Chem. 2007 Mar;387(6):2271-81. doi: 10.1007/s00216-006-1029-6. Epub 2007 Jan 4.
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.
