Microchimica Acta

, 185:373 | Cite as

Computer-aided design of magnetic dummy molecularly imprinted polymers for solid-phase extraction of ten phthalates from food prior to their determination by GC-MS/MS

  • Chunxia Lu
  • Zonggui Tang
  • XiaoXu Gao
  • Xiaomei MaEmail author
  • Changbin LiuEmail author
Original Paper


Magnetic dummy molecularly imprinted polymers (MDMIPs) were prepared by combining the surface imprinting technique with computer simulation for selective recognition of phthalate esters (PAEs). A computational study based on the density functional theory was performed to evaluate the template–monomer geometry and interaction energy in the prepolymerization mixture. The MDMIPs were characterized by transmission electron microscopy, scanning electron microscopy, vibrating sample magnetometry, X-ray diffraction, and Fourier transform infrared spectroscopy. They exhibited (a) high saturation magnetization of 53.14 emu g−1 (leading to fast separation), and (b) large adsorption capacity, fast binding kinetics, and high selectivity for PAEs. Subsequently, a molecularly imprinted solid-phase extraction procedure followed by GC-MS was established for selective extraction and determination of 10 PAEs in food samples. Under the optimal experimental conditions, the response (peak area) was linear in the 0.5–100 ng mL−1 concentration range. The limits of detection ranged from 0.15 to 1.64 ng g−1. The method was applied to the determination of PAEs in spiked real samples. The recoveries for 10 PAEs from various foods were in the range of 73.7%–98.1%, with relative standard deviations of 1.7%–10.2%.

Graphical abstract

Magnetic dummy molecularly imprinted polymers (MDMIPs) were prepared and successfully were applied as a special sorbent for the selective recognition and fast enrichment of 10 PAEs from different complex matrix.


Phthalate esters Molecular simulation Quantum chemical calculations Dummy template Molecularly imprinted polymers Surface imprinting Magnetic solid-phase extraction Adsorbent Food analysis Gas chromatography-tandem mass spectrometry 



This study was financially supported by the Doctoral Scientific Fund Project of the Xinjiang Production and Construction Corps (2014BB007); National Natural Science Foundation of China (21567027).

Compliance with ethical standards

The author(s) declare that they have no competing interests.

Supplementary material

604_2018_2892_MOESM1_ESM.doc (9.4 mb)
ESM 1 (DOC 9588 kb)


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Copyright information

© Springer-Verlag GmbH Austria, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Life Science and Technology InstituteYangtze Normal UniversityChongqingPeople’s Republic of China
  2. 2.Analysis and Testing CenterXinjiang Academy of Agriculture and Reclamation ScienceShiheziPeople’s Republic of China
  3. 3.Key Laboratories of Sheep Breeding and ReproduceXinjiang Academy of Agriculture and Reclamation ScienceShiheziPeople’s Republic of China

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