Natural deep eutectic solvent-driven vortex-assisted dispersive liquid-liquid microextraction for anabolic steroids: extraction performance and molecular interaction insights

Six natural deep eutectic solvents were synthesized using lactic acid, proline, glucose, sucrose, and d-sorbitol in various molar ratios. This was followed by ATR-FTIR analysis, which confirmed successful formation through shifts in O-H stretching bands (3200–3600 cm−1). Density Functional Theory (DFT) calculations (B3LYP/6-31G(d,p) and B3LYP/6-31 + G(d,p)) were performed to elucidate hydrogen-bonding interactions, stability, and electronic properties. All NADES systems exhibited hydrogen bonding as the dominant interaction, with (LA)₂–Sor identified as the most stable compound, supported by four hydrogen bonds, a highly negative interaction energy (−0.5430 eV), and a wide Highest Occupied Molecular Orbital – Lowest Unoccupied Molecular Orbital gap (6.7680 eV). Subsequently, a vortex assisted dispersive liquid-liquid microextraction (VADLLME) method was developed using natural NADES in which (LA)₂–Sor as an eco-friendly dispersing agent using 500 μL of solvent and 200 μL chloroform, enabling efficient extraction of nandrolone and testosterone from tap water and food supplements. The method exhibited excellent linearity (R2 = 0.9990–0.9996), good precision, low detection limits, and satisfactory recoveries, complemented by an AGREE score of 0.60 denoting strong environmental compatibility and a BAGI practicability score of 70.

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