Quantitative structure-retention relationships QSRR

Fornal et al. [75] determined selectivity differences for bases in RP-HPLC under high pH conditions. They used quantitative structure retention relationships (QSRR) to model retention behavior. They reported that the stability of the columns they used (Waters XTerra MS, Zorbax Extend, Thermo BetaBasic) was limited with... 

T. Baczek, R. Kaliszan, K. Novotan, and R Jandera, Comarpative characteristics of HPLC Columns based on quantitative structure-retention relationships (QSRR) and hydrophobic-subtraction model, /. Chromatogr. A 1075 (2005), 109-115. 

Many attempts to correlate the analyte structure with its HPLC behavior have been made in the past [4-6], The Quantitative structure-retention relationships (QSRR) theory was introduced as a theoretical approach for the prediction of HPLC retention in combination with the Abraham and co-workers adaptation of the linear solvation energy relationship (LSER) theory to chromatographic retention [7,8],... 

Recent advances in quantitative structure-retention relationships (QSRR)... 

The study of quantitative structure-retention relationships (QSRRs) is one of the most important theoretical fields of chromatography it has become a new investigation branch of chromatographic science. 

Hodjmohammadi, M.R., Ebrahimi, P. and Pourmorad, E. (2004) Quantitative structure-retention relationships (QSRR) of some CNS agents studied on DB-5 and DB-17 phases in gas chromatography. QSAR Comb. Sci., 23, 295-302. 

Quantitative structure-retention relationships (QSRR) is a term first coined by R. Kaliszan in 1987 (1), that encompasses statistically derived relationships ... 

For the development of a quantitative structure-retention relationship (QSRR) in chromatography, the molecular interaction energy values between a model phase and an analyte can be calculated. The optimized energy value... 

Hydrophobicity and Quantitative Structure Retention Relationship. The micellar partition coefficient of a solute can be related to its hydrophobicity. These partition coefficients are very useful data for the Quantitative Structure Retention Relationship (QSRR) studies. This research field was investigated by numerous groups [56-59],... 

Many attempts have been made to detemiine by other means different to the classical shake-flask method, which include countercurrent chromatography [3], and Reversed-Ph e Liquid Chromatography (RPLC) with C8, Cl8, 1-octanol coated Cl8 and phenyl stationary plmses [4], The establishment of a correlation between retention data in RPLC and log P assumes that die extent of chromatographic retention reflects the hydrophobicity of a solute. This approach is known as quantitative structure-retention relationships (QSRR) [5]. Chromatographic techniques offer a number of advantages over the static method. A great amount of relatively precise and reproducible data can be readily obtained, and the determinations are rapid and easy to be automated. Only a very small amount of sample is required, a wide dynamic range may exist and the impurities present in the sample can be simultaneously separated. 

Quantitative structure-retention relationships (QSRR) are helpful in elucidation retention mechanisms, for predicting retention indices and estimating some physicochemical properties. Gas chromatographic retention is a phenomenon that is mainly dependent on molecule-stationary phase interactions. Thus, each molecule, at least in theory, will exhibit unique retention characteristics based on its chemical, structural, and electronic properties. 

Pyka and Dolowy published manuscripts which concern investigations of chromatographic separations by use of TLC, lipophilicity and application of structural descriptors in quantitative structure-activity relationships (QSAR), quantitative structure-property relationships (QSPR), and quantitative structure-retention relationships (QSRR) analysis of selected bile acids [C, GC, GDC, CDC, DC, LC, and glycolithochohc acid (GLC)]. " In this entry, the most important results of these investigations will be presented and discussed. 

Retention in chromatographic systems can be connected with the properties of the chromatographed compounds. It should manifest itself in quantitative structure-retention relationships (QSRR) equations, correlating retention parameters (log k) with the properties of analytes and chromatographic system revealed by molecular descriptors dipolarity/polarizability, ability to donate H-bonds, measure of analyte H-bond accepting potency, analyte molecular volume, and others. 

The retention and the selectivity of separation in RP and NP chromatography depend primarily on the chemistry of the stationary phase and the mobile phase, which control the polarity of the separation systems. There is no generally accepted definition of polarity, but it is agreed that it includes various selective contributions of dipole-dipole, proton-donor, proton-acceptor, tt-tt electron, or electrostatic interactions. Linear Free-Energy Relationships (LFER) widely used to charactaize chemical and biochemical processes were successfiiUy apphed in liquid chromatography to describe quantitative structure-retention relationships (QSRR) and to characterize the stmctural contributions to the retention and selectivity, using multiple linear correlation, such as Eq. 

One of the primary application areas for SPR studies is in chromatography. Quantitative relationships between the molecular structures of solutes and their chromatographic retention have been extensively investigated. The field known as Quantitative Structure—Retention Relationships (QSRR) has resulted. Reasons for this interest include the desire to predict retention, investigations of the mechanism of interaaions between solute molecules and the stationary phase, and the attempt to focus on the physicochemical properties of the solute molecules that affect retention and why they have such an effect. Of the three main variables that affect chromatographic retention— solute structure, physicochemical properties of the mobile phase, and physicochemical properties of the stationary phase—the effeas of varying solute... 

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