Quantitative relationships between molecular descriptors, chromatographic retention behavior, andin vitroantituberculosis activity of phytol derivatives

2012 ◽  
Vol 25 (1) ◽  
pp. 10-18 ◽  
Author(s):  
Rashmi Singh ◽  
Abha Meena ◽  
Arvind Negi ◽  
Karuna Shanker
Keyword(s):  
Molecular Descriptors ◽  
Chromatographic Retention ◽  
Retention Behavior ◽  
Phytol Derivatives

QSPR Modeling is Able to Predict Retention Times of Fatty Acids Using Simple Molecular Descriptors

2017 ◽  
Vol 2 (1) ◽  
pp. 35-43
Author(s):  
Mariene H. Duarte ◽  
Matheus P. Freitas ◽  
Cleiton Nunes
Keyword(s):  
Fatty Acid Methyl Esters ◽  
Molecular Descriptors ◽  
Methyl Esters ◽  
Relevant Information ◽  
Chromatographic Retention ◽  
Double Bonds ◽  
Acid Methyl ◽  
Qspr Modeling ◽  
Mlr Model

A QSPR modeling was carried out to predict the chromatographic retention times of a series of fatty acid methyl esters (FAME) widely used as standard in the characterization of lipids from agricultural and food products. Number of carbons, total double bonds, position of double bonds and geometric isomerism were used as descriptors to generate a Multiple Linear Regression (MLR) model. The best model yielded an RMSE = 0.167 and R2 = 0.999 for the calibration set, and RMSE = 0.151 and R2 = 1.000 for the test set. Number of carbons and total double bonds were the most important descriptors, according to the regression coefficients, but position of double bonds and isomerism cannot be neglected as they provide relevant information to improve the accuracy of the predicted property.

Capillary Gas-Chromatographic Retention Behavior and Physico-Chemical Properties of Underivatized Equine Estrogens

1995 ◽  
Vol 60 (5) ◽  
pp. 813-819 ◽  
Author(s):  
Jasmina Novakovic ◽  
Eva Tvrzická ◽  
Václav Všetečka ◽  
Vladimír Pouzar ◽  
Ladislav Feltl
Keyword(s):  
Dipole Moments ◽  
Chemical Properties ◽  
Retention Indices ◽  
Chromatographic Retention ◽  
Retention Behavior ◽  
Kováts Retention Indices ◽  
Physico Chemical ◽  
In Series ◽  
Mixed Stationary Phase ◽  
Equine Estrogens

The capillary gas-chromatographic retention behavior of six underivatized equine estrogens (estrone, equilin, equilenin and their corresponding 17α-diols) on a mixed stationary phase (non-polar CP-Sil 5 CB and slightly polar CP-Sil 19 CB capillary columns coupled in series) was characterized by their Kovats retention indices and steroid numbers. In order to find whether a correlation exists between the chromatographic retention and some physico-chemical properties of the compounds, their octanol-water partition coefficients and dipole moments were measured. No straightforward correlation was observed between the physico-chemical properties and the retention behavior, which suggests that the GC separation of equine estrogens is governed by some specific electron donor-electron acceptor interactions of a chemical nature.

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