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    Experimental and theoretical observations in a mixed mode dispersive solid phase extraction of exogenous surfactants from exhaled breath condensate prior to HPLC-MS/MS analysis
    (Elsevier, 2023) Khoubnasabjafari, Maryam; Altunay, Nail; Tuzen, Mustafa; Katin, Konstantin P.; Farajzadeh, Mir Ali; Kaya, Savas; Hosseini, Mohamadbagher
    A mixed mode dispersive solid phase extraction method was introduced for the extraction of three lung surfactants from exhaled breath condensate samples. Considering the trends to green analytical chemistry, organic polymers including polystyrene (PS), polymethylmethacrylate (PMMA-15 K), and polymethylmethacrylate (PMMA-45 K) were utilized as the sorbent for extraction of the analytes. The extraction capability for each polymer toward the studied analytes was evaluated using simplex centroid design. Based on the results, a mixture of sorbents consisting of PS, PMMA-15 K, and PMMA-45 K mixture with the mass ratio of 1:2:1: w/w/w was selected as the suitable sorbent. The effective parameters influencing the method's efficiency were investigated and optimized. Based on the figure of merit for the developed method, the calibration curves were linear in the concentration range of 0.76-10 0 0 ng mL -1 and limits of detection were from 0.09 to 0.19 ng mL -1 . The method repeatability was investigated at three concentrations as inter- and intra-day precisions and the obtained data showed that they were in the ranges of 5.2-9.1 and 4.2-8.9%, respectively. The enrichment factors were in the range of 88-100. The developed method was successfully employed in the analysis of the surfactants in the exhaled breath samples of three premature infants collected from the expiratory circuits of the mechanical ventilators. The nature of the chemical interactions with PMMA-PS complex system of the surfactants was investigated through Density Functional Theory calculations. Calculated binding energies showed that PMMA-PS complex system exhibit high performance in the extraction of lung surfactants. The most powerful interaction is between PMMA-PS complex system and 1-palmitoyl-2-oleoylsn-glycero-3-phosphocholine.(c) 2023 Elsevier B.V. All rights reserved.