Hormones Concentration in an Aqueous Two‐Phase System: Experimental and Computational Analysis

Estrogens are emergent pollutants found in low levels in water bodies, and for this reason they require concentration for quantification. In this study, aqueous two‐phase systems (ATPSs) were used as an alternative strategy to improve hormone detection and quantification from real water samples. In addition, a predictive computational method (COSMO‐RS) was used to understand better the migration of hormones between the two phases at the molecular level. Water samples previously analyzed as hormone‐free were added to the 250‐fold concentrated ATPS, where it was possible to detect and quantify concentrations of these micropollutants in the range of 9.3–29.19 ng L−1. Aqueous two‐phase systems based on protic ionic liquids (PILs) allowed 250‐fold concentration of hormones in both phases, and thus 17β‐estradiol (E2), estriol (E3), 17α‐ethinylestradiol (EE2), and progesterone (PROG) were identified and quantified in water samples previously diagnosed as free of these micropollutants. The COSMO‐RS method was used to understand hormone migration between the two phases.