scholarly journals Chromatographic Retention Parameters as Molecular Descriptors for Lipophilicity in QSA(P)R Studies of Bile Acid

10.5772/48356 ◽  
2012 ◽  
Author(s):  
Mihalj Posa
Keyword(s):  
Bile Acid ◽  
Molecular Descriptors ◽  
Chromatographic Retention ◽  
Retention Parameters

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.

Molecular topology and chromatographic retention parameters for benzodiazepines

1992 ◽  
Vol 607 (1) ◽  
pp. 91-95 ◽  
Author(s):  
R.M.Soler Roca ◽  
F.J.García March ◽  
G.M.Antón Fos ◽  
R.García Doménech ◽  
F.Pérez Giménez ◽  
...  
Keyword(s):  
Chromatographic Retention ◽  
Molecular Topology ◽  
Retention Parameters

scholarly journals Prediction of the retention of β-diketonato complexes in TLC systems on silica gel by quantitative structure-retention relationships

2010 ◽  
Vol 75 (4) ◽  
pp. 513-521 ◽  
Author(s):  
Rada Baosic ◽  
Ana Radojevic ◽  
Zivoslav Tesic
Keyword(s):  
Linear Regression ◽  
Multiple Linear Regression ◽  
Surface Area ◽  
Molecular Orbital ◽  
Silica Gel ◽  
Molecular Descriptors ◽  
Quantitative Structure ◽  
Hydrophilic Lipophilic Balance ◽  
Structure Retention ◽  
Retention Parameters

Quantitative structure-retention relationships for a series of 30 mixed ?-diketonato complexes of cobalt(III), chromium(III) and ruthenium(III) were derived by multiple linear regression analyses using molecular descriptors obtained by quantum chemical calculations. The retention parameters were obtained by thin layer chromatography on silica gel using mono and two-component solvent systems. The molecular descriptors included in the multiple linear regression analysis were molecular weight, molecular volume, surface area, hydrophilic-lipophilic balance, percent hydrophilic surface area, dipole moment, polarizability, refractivity, energy of the highest occupied molecular orbital and energy of the lowest unoccupied molecular orbital. High agreement between the experimental and predicted retention parameters was obtained when polarizability and the hydrophilic-lipophilic balance were used as the molecular descriptors. Comparison of the models with those established on polyacrylonitrile showed that the structure of the sorbent is responsible for the chromatographic behaviour of the same compounds. The presented models can be used for the prediction of the retention of new solutes in screening chromatographic systems.

Sign in / Sign up

Export Citation Format

Share Document