Document Type : Original Articles


Assistant Professor, Departmet of , Environmental Sciences Research Institute, Shahid Beheshti University,Tehran, Iran.


Different classes of pesticides are used during production of various tea products. Beside their health impact on the consumers, these pesticides are likely to be released into the different natural media and affect the exposed environment. To help predict chromatographic behavior of these pesticides, the gas chromatographic retention behavior of 57 of these pesticides were modeled using quantitative structure-retention relationship approach. The most important descriptors encoding structural and topological properties of the studied compounds were showed to be in a linear relation with their retention time. A stepwise variable selection strategy in MLR modeling resulted in models with acceptable R2 values of which a model based on five molecular descriptors was selected to compromise between high R2 values and low variable numbers. The selected descriptors were VRD2, X1sol, Rww, MLOGP and More09e. The model was tested for its prediction capability, by examining a prediction set of randomly selected compounds (10 pesticides) and the average of the prediction error was used as the criteria. The model, regarding its simplicity, was successful in predicting the retention times of the proposed set of compounds.


  1. Zhang X, Mobley N, Zhang J, Zheng X, Lu L, Ragin O, Smith C J. Analysis of agricultural residues on tea using d-SPE sample preparation with GC-NCI-MS and UHPLC-MS/MS. Journal of Agricultural and Food Chemistry; 2010; 58(22):11553–11560.
  2. Xu X-M, Yu C, Han J-L, Li J-P, El-Sepai F, Zhu Y, Huang B-F, Cai Z-X, Wu H-W, Ren Y-P. Multi-residue analysis of pesticides in tea by online SEC-GC/MS. Journal of Separation Science; 2011; 34(2):210-216.
  3. Heberger K. Quantitative structure–(chromatographic) retention relationships. Journal of Chromatography A; 2007; 1158:273–305.
  4. Liu F, Liang Y, Cao C, Zhou N. QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices. Talanta; 2007; 72:1307–1315.
  5. Put R, Vander Heyden Y. Review on modelling aspects in reversed-phase liquid chromatographic quantitative structure–retention relationships. Analytica Chimica Acta; 2007; 602:164–172.
  6. Rena Y, Liua H, Yaoa X, Liu M. Three-dimensional topographic index applied to the prediction of acyclic C5–C8 alkenes Kovats retention indices on polydimethylsiloxane and squalane columns. Journal of Chromatography A; 2007; 1155:105–111.
  7. Czek T B, Kaliszan R. Combination of linear solvent strength model and quantitative structure–retention relationships as a comprehensive procedure of approximate prediction of retention in gradient liquid chromatography. Journal of Chromatography A; 2002; 962: 41–55.
  8. Lu C, Guo W, Yin C. Quantitative structure-retention relationship study of the gas chromatographic retention indices of saturated esters on different stationary phases using novel topological indices. Analytica Chimica Acta; 2006; 561:96–102.
  9. Jevrić L R, Podunavac-Kuzmanović S O, Švarc-Gajić J V, Tepić A N, Kovačević S Z, Kalajdžija N D. QSRR modeling of retention behavior of some s-triazine derivatives. Acta Chimica Slovenica; 2013; 60(4): 732-42.
  10. Akbar J, Iqbal S, Batool F, Karim A, Chan K W. Predicting Retention Times of Naturally Occurring Phenolic Compounds in Reversed-Phase Liquid Chromatography: A Quantitative Structure-Retention Relationship (QSRR) Approach. International Journal of Molecular Sciences; 2012; 13(11):15387-15400.
  11. Santos C B, Vieira J B, Lobato C C, Hage-Melim L I, Souto R N, Lima C S, Costa E V, Brasil D S, Macêdo W J, Carvalho J C. A SAR and QSAR study of new artemisinin compounds with antimalarial activity. Molecules; 2013; 19(1):367-399.
  12. Rajski L, Lozano A, Belmonte-Valles N, Ucles A, Ucles S, Mezcuaa M, Fernandez-Alba A R. Comparison of three multiresidue methods to analyse pesticides in green tea with liquid and gas chromatography/tandem mass spectrometry. Analyst; 2013; 138:921-931.