Open AccessLinear Free Energy Relationship Correlation of The Distribution of Solutes Between Water And Cetytrimethylammonium Bromide (CTAB) Micelles
Author(s) -
Sprunger Laura M.,
Gibbs Jennifer,
Acree William E.,
Abraham Michael H.
Publication year - 2009
Publication title -
qsar & combinatorial science
Language(s) - English
Resource type - Journals
eISSN - 1611-0218
pISSN - 1611-020X
DOI - 10.1002/qsar.200860098
Subject(s) - partition coefficient , chemistry , bromide , micellar electrokinetic chromatography , micelle , chromatography , pulmonary surfactant , free energy relationship , polar , correlation coefficient , micellar liquid chromatography , phase (matter) , aqueous solution , organic chemistry , electrophoresis , biochemistry , physics , statistics , mathematics , quantum mechanics , astronomy , reaction rate constant , kinetics
Data have been assembled from the published literature on the water‐to‐micellar Cetyltrimethylammonium Bromide (CTAB) partition coefficient data for more than 60 compounds, and on the Micellar Electrokinetic Chromatographic (MEKC) retention factors for more than 50 compounds measured on a CTAB pseudostationary phase. In total more than 200 experimental data have been compiled. The water‐to‐micellar CTAB partition coefficients and MEKC retention factor data from three separate studies have been combined into a single database and correlated with the Abraham model. The derived correlation described the 200 experimental values to within a standard deviation of 0.175 log units. Also, the previously derived Abraham model correlation for water‐to‐micellar Sodium Dodecylsulfate (SDS) was updated to include MEKC retention factor data from the five recent experimental studies. The new repression correlation for SDS is based on 706 experimental values. Principal component analysis showed that water‐to‐micellar surfactant partition systems are good models for non‐polar and polar narcotic toxicities of organic compounds toward fish, water fleas, and other aquatic organisms.