Exploiting a combined computational/experimental sorbent-injection vortex-assisted dispersive microsolid-phase extraction for chromatographic determination of priority phenolic pollutants in water samples

An amine-functionalized metal–organic framework based on aluminum (NH2-MIL-53(Al)) was synthesized and employed as a sorbent for the extraction of phenolic pollutants. A new designed sorbent-injection vortex-assisted dispersive microsolid-phase extraction was proposed in which the sorbent suspension was simply injected into the sample solution. Herein the experimental parameters that affected the extraction efficiency for the target analytes were optimized, including volume of sorbent suspension, vortex agitation time, eluent type and its volume, and sample volume. Good linearity was obtained in the concentration range of 0.1–10.0 mg L−1 with the correlation coefficients in the range of 0.9970–0.9981. The LODs and LOQs were in the ranges of 0.030–0.055 and 0.090–0.150 mg L−1, respectively. The results of the intra- and inter-day experiments showed good precision of peak area with the relative standard deviation (RSD) values of better than 5.82 and 7.85%, respectively. The developed method has been successfully applied to determine phenolic residues in water samples. The satisfactory recoveries were obtained in the range of 83.0–122.4% with the RSDs of less than 12.9%. In addition, molecular docking was performed to predict the adsorption ability of NH2-MIL-53(Al) sorbent toward the target analytes. The computational results were in good agreement with data obtained experimentally.