Preparation of beta-cyclodextrin based nanocomposite for magnetic solid-phase extraction of organic ultraviolet filters

•A stable, reusable and biocompatible magnetic core-shell β-CD was synthesized.•Amphiphilic β-CD exhibits good water dispersibility and extraction efficiency.•A simple, cheap and sensitive HPLC method was developed for complex samples.•Molecular dynamics simulations were used to explore the interaction mechanisms. A simple and efficient analytical method for organic UV filters (UV-Fs) in environmental samples has been established in this study. Taking advantage of the hydrophobicity on the inner cavity, hydrophilicity on the outer wall, and host-guest interaction provided by beta-cyclodextrin, a core-shell magnetic extraction material was firstly synthesized by using a facile method. The extractant was utilized in magnetic solid-phase extraction of UV-Fs in complex environmental samples, including beach sand, sediment and river water samples, followed by the quantitation using high-performance liquid chromatography. A series of factors affecting extraction efficiencies of seven UV-Fs were profoundly optimized. Under the optimal conditions, the linear ranges were at 5.0–5.0 × 102 ng mL−1 for the UV-Fs with regression coefficients (r) at 0.9984–0.9998. The limits of detection were from 0.12 to 1.4 ng mL−1. The recoveries were in the range of 84.2–109%. Furthermore, the molecular dynamics simulations and independent gradient model analysis were applied to reveal the adsorption configuration and interaction mechanisms between target analytes and the sorbent.