Quantitative investigation between Structure and Retention time (QSRR)of phenol andnaphthalene derivatives using quantum calculation and chemometrics methods

The aim of this research was to predict the retention time of naphthalene derivatives and phenols ingas chromatography and liquid chromatography analyses. To achieve this, the quantitative relationship betweenstructure and activity was investigated using mathematical relationships and quantum calculations. The Kovatsnumber, which is obtained as a result of the inhibition time of the compound in the separations, was accuratelypredicted by drawing the three-dimensional structure of homologous compounds of naphthalene and phenolsand performing quantum calculations using appropriate basic method and series.Various parameters such as dipole moment, quadrupole moment, partial charges, energy of orbitals (HOMOLUMO),nuclear affinity, electron Friendship, spectra (UV-Vis, IR, NMR, VCD) were extracted from the output ofthe calculation file and studied. The most suitable descriptors were obtained from stepwise regression methodwith SPSS software. Multiple linear regression (MLR) method was used to select the best descriptors.The obtained model and line equation were evaluated using statistical methods. The coefficient ofdetermination (R۲), standard error of prediction (SEP) and the ability of the model to predict (Q۲) were calculatedfor four models obtained from MLR. According to the results of the evaluation, the best model for predicting theretention time showed isomeric and homologus compounds.

کلیدواژه ها:

quantitative structure-activity relationship ، naphthalene derivatives ، phenol derivatives ، chromatographic retention time ، Kovats number ، multiple linear regression (MLR).