Experimental and density functional theoretical modeling of triazole pesticides extraction by Ti2C nanosheets as a sorbent in dispersive solid phase extraction method before HPLC-MS/MS analysis

• Published in: Microchemical journal 2022-07, Vol.178, p.107331, Article 107331
• Main Authors: Marzi Khosrowshahi, Elnaz, Afshar Mogaddam, Mohammad Reza, Javadzadeh, Yousef, Altunay, Nail, Tuzen, Mustafa, Kaya, Savas, Ghalkhani, Masoumeh, Farajzadeh, Mir Ali, Nemati, Mahboob
• Format: Article
• Language: English
• Subjects: Dispersive solid phase extraction; Liquid chromatography-tandem mass spectrometry; MXene; Pesticides; Theoretical studies
• ISSN: 0026-265X
• DOI: 10.1016/j.microc.2022.107331

[Display omitted] •Ti2C nanosheets based dispersive solid phase extraction has been developed for the first time.•The method was used for extraction of triazole pesticides.•A HPLC-MS/MS system was used for determination of the analytes.•The adsorption mechanism was supported by theoretical studies. In this research, a convenient, fast, and green dispersive solid phase extraction procedure based on Ti2C nanosheets was developed for effectively enrichment of some triazole pesticides prior to high performance liquid chromatography-tandem mass spectrometry. Characterization of the etching sorbent was carried out in details. Adsorption and desorption steps have been optimized in detail to obtain efficient phase separation and reliable analytical results. Under optimized conditions, the presented method exhibited a wide working range (0.52–1000 ng mL−1), low detection limits (0.03–0.30 ng mL−1) and acceptable extraction recoveries (70–75%). The introduced method precision was checked by calculating intra and inter-day relative standard deviations for three different concentrations of triazole pesticides. The matrix effect was investigated by the recovery study. Following validation studies, the presented method was successfully applied to the extraction and determination of the studied triazole pesticides from fruit juice samples. The adsorption mechanism was supported by theoretical studies. The interactions between the studied pesticides and Ti2C nanosheets were investigated with the help of density functional theoretical calculations. The calculations supported the obtained experimental results.