Foodinformatic prediction of the retention time of pesticide residues detected in fruits and vegetables using UHPLC/ESI Q-Orbitrap

Food Chem. 2021 Apr 16:342:128354. doi: 10.1016/j.foodchem.2020.128354. Epub 2020 Oct 12.

Abstract

The present work describes the development of an in silico model to predict the retention time (tR) of a large Compound DataBase (CDB) of pesticides detected in fruits and vegetables. The model utilizes ultrahigh-performance liquid chromatography electrospray ionization quadrupole-Orbitrap (UHPLC/ESI Q-Orbitrap) mass spectrometry (MS) data. The available CDB was properly curated, and the pesticides were represented by conformation-independent molecular descriptors. In an attempt to improve the model predictions, the best four MLR models obtained were subjected to a consensus analysis. The optimal model was evaluated by means of the coefficient of determination and the residual standard deviation in calibration, validation, and prediction, along other internal and external validation criteria to accomplish the guidelines defined by the Organization for Economic Co-operation and Development. Finally, the in silico model was applied to predict the tR of an external set of 57 pesticides.

Keywords: Consensus analysis; Foodinformatics; Fruits and vegetables; Pesticide residues; QSPR.

MeSH terms

  • Calibration
  • Chromatography, High Pressure Liquid*
  • Food Analysis / methods*
  • Food Contamination / analysis
  • Fruit / chemistry*
  • Fruit / metabolism
  • Informatics*
  • Pesticide Residues / analysis*
  • Pesticide Residues / pharmacokinetics
  • Spectrometry, Mass, Electrospray Ionization*
  • Vegetables / chemistry*
  • Vegetables / metabolism

Substances

  • Pesticide Residues