Support vector regression based QSPR for the prediction of retention time of pesticide residues in gas chromatography-mass spectroscopy

► Retention time of pesticide was modeled using QSPR approaches. ► GA-PLS was used to select the optimal subset of molecular descriptors. ► PLS, ANN and SVM were used for the prediction of retention time. ► The performances of the SVM model were superior to those of PLS and ANN ones.