QSRR Study of Organic Dyes by Multiple Linear Regression Method Based on Genetic Algorithm (GA- MLR

Quantitative structure - retention relationships (QSRRs) are used to correlate paper chromatographic retention factors of disperse dyes with theoretical molecular descriptors. A data set of 23 compounds with known R F values was used. The genetic algorithm - multiple linear regression analysis (GA - MLR) with three selected theoretical descriptors was obtained. The stability and predictability of the model was validated by use of leave - one - out (LOO), leave - many - out (LMO) cross - validation, external validation, Y - randomization and applicability domain (AD) analysis. The GA - MLR revealed a statistically meaningful model showing the dependence of the RF value on sum of topological distances between N and Br atoms (T(N..B r)), global topological charge index (JGT) and R autocorrelation of lag 5 / unweighted (R5u_A) of the compounds. Prog. Color Colorants Coat.