Theoretical analysis of the retention behavior of pesticides and active pharmaceutical compounds in wastewater and river waters in liquid chromatography–quadrupoletimeofflight mass spectrometry

The pesticides and active pharmaceutical compounds in water can potentially causedamage, including theincreased cancer risk; liver, and kidney. A quantitative structure–retention relationship (QSRR) was developed using the partial least square (PLS), Kernel PLS (KPLS), and LevenbergMarquardt artificial neural network (LM ANN) approach for chemometrics study. The data contained retention time (RT) of the 87 pesticides and active pharmaceutical compounds in wastewater and river waters. Genetic algorithm was employed as a factor selection procedure for PLS and KPLS modeling methods. The results showed that, the GAPLS descriptors are selected for LM ANN. Finally a model with a low prediction error and a good correlation coefficient was obtained by LM ANN.