@article{burns_khaledi_2004, title={Predictions of micelle-water partition coefficients and retention in micellar electrokinetic chromatography from solute structure. 2. Fragmental constant approach}, volume={76}, ISSN={["1520-6882"]}, DOI={10.1021/ac0498718}, abstractNote={The fragmental constant approach (FCA) was used to calculate water-sodium dodecyl sulfate (SDS) micelle partition coefficients, K(mw), for uncharged solutes from their structure. Subsequently, the availability of K(mw) values allows prediction of retention factor, k, in micellar electrokinetic chromatography (MEKC) using the simple relationship k = K(mw)phi, where phi is the phase ratio. The FCA model describes a micelle-water partition coefficient as the sum of the partition coefficients of the constituent atomic/molecular fragments, measured by fragmental constant values, f (i), as well as correction factors to account for various "intramolecular effects" that cause deviations from the predicted partition coefficients as, log K(mw) = sum(n)(i=1)aif i+sum(m)(i=1)kiCm. The fragmental constants for a set of 41 fragments were determined using a training set of 229 aromatic solutes and 198 aliphatic compounds. The K(mw) of the aromatic compounds in the training set were determined by MEKC, while the K(mw) of the aliphatic solutes were estimated using the linear solvation energy relationship (LSER) for the SDS micelles. The fragments consisted of both aromatic fragments (i.e., directly attached to an aromatic ring) and aliphatic fragments. The FCA predictions agree nicely with the observed and LSER partition coefficient values, even for complex molecular structures such as beta-blocker drugs. The results show the great potential of the FCA for a priori prediction of retention behavior in MEKC from solute structure.}, number={18}, journal={ANALYTICAL CHEMISTRY}, author={Burns, ST and Khaledi, MG}, year={2004}, month={Sep}, pages={5451–5458} }
 @article{burns_agbodjan_khaledi_2002, title={Characterization of solvation properties of lipid bilayer membranes in liposome electrokinetic chromatography}, volume={973}, ISSN={["0021-9673"]}, DOI={10.1016/S0021-9673(02)00955-X}, abstractNote={The nature of solute interactions with biomembrane-like liposomes, made of naturally occurring phospholipids and cholesterol, was characterized using electrokinetic chromatography (EKC). Liposomes were used as a pseudo-stationary phase in EKC that provided sites of interactions for uncharged solutes. The retention factors of uncharged solutes in liposome EKC are directly proportional to their liposome-water partition coefficients. Linear solvation energy relationship (LSER) models were developed to unravel the contributions from various types of interactions for solute partitioning into liposomes. Size and hydrogen bond acceptor strength of solutes are the main factors that determine partitioning into lipid bilayers. This falls within the general behavior of solute partitioning from an aqueous into organic phases such as octanol and micelles. However, there exist subtle differences in the solvation properties of liposomes as compared to those of octanol and various micellar pseudo-phases such as aggregates of sodium dodecyl sulfate (SDS), sodium cholate (SC), and tetradecylammonium bromide (TTAB). Among these phases, the SDS micelles are the least similar to the liposomes, while octanol, SC, and TTAB micelles exhibit closer solvation properties. Subsequently, higher correlations are observed between partitioning into liposomes and the latter three phases than that into SDS.}, number={1-2}, journal={JOURNAL OF CHROMATOGRAPHY A}, author={Burns, ST and Agbodjan, AA and Khaledi, MG}, year={2002}, month={Oct}, pages={167–176} }
 @article{burns_khaledi_2002, title={Rapid determination of liposome-water partition coefficients (K-lw) using liposome electrokinetic chromatography (LEKC)}, volume={91}, ISSN={["0022-3549"]}, DOI={10.1002/jps.10119}, abstractNote={Liposome Electrokinetic Chromatography (LEKC) provides a simple and facile approach for determining liposome-water partition coefficients, Klw. LEKC is a Capillary Electrophoresis (CE) technique where liposomes are incorporated into a buffer solution and act as a pseudostationary phase providing sites of interaction for solutes. The retention factors of solutes in LEKC are directly proportional to Klw. This article describes how LEKC can be used to determine Klw for both neutral and charged solutes. The Klw values for a group of neutral aromatic compounds, beta-blockers, and other drugs are reported. In addition, the usefulness of two quantitative structure partition relationships (QSPR) for estimation of Klw is demonstrated. One is the logarithmic linear relationship between liposome water and octanol-water partition coefficients (Pow). The other is the Linear Solvation Energy Relationship (LSER). The calculated Klw values from the two QSPR agree nicely with the observed values and with one another.}, number={7}, journal={JOURNAL OF PHARMACEUTICAL SCIENCES}, author={Burns, ST and Khaledi, MG}, year={2002}, month={Jul}, pages={1601–1612} }
 @article{kelly_burns_khaledi_2001, title={Prediction of retention in micellar electrokinetic chromatography from solute structure. 1. Sodium dodecyl sulfate micelles}, volume={73}, DOI={10.1021/ac01059444}, number={24}, journal={Analytical Chemistry}, author={Kelly, K. A. and Burns, S. T. and Khaledi, M. G.}, year={2001}, pages={6057–6062} }