Abstract:

Soluterelated parameters of the Alkylnitrophenols were calculated by molecular mechanics and quantum chemical methods. The quantitative structure retention relationships (QSRR) of the Alkylnitrophenols on different polar stationary phases were set by the Genetic Algorithms method. The results showed that there is an excellent linear relationship between soluterelated parameters and retention indexes (RI). The QSRR models have better stability and accuracy for prediction of retention indexes of Alkyl-nitrophenols on the different polar stationary phases than those by the multiple linear regression method.

Key words: alkyl-nitrophenols; genetic algorithms; RI; quantitative structure-retention relationship