Extraction of estrogenic pollutants in aqueous solution using poly(lactic acid)

Biologically active estrogenic hormones that may have endocrine disrupting effects on organisms, includ-ing humans, have been detected recently in water effluent. Development of cost effective and reliable absorptive extraction methods is an area of active research, not only for applications in pollutant in detection but also for environmental remediation. In this paper a systematic analysis of the extraction of the nano-sized compounds estradiol, estriol. estrone, ethinylestradiol, diethylstilbestrol, mestranol, progesterone, and testosterone using poly(lactic acid) is assessed using atomistic Monte Carlo simula-tions. This polymer is ubiquitous in 3D filament printing, a common additive manufacturing technique and technology of emerging significance. The configurational spaces of the polymer + estrogenic pollutant systems are investigated. Mixing energies, molecular configurations, and sensitivity of poly(lactic acid) to each estrogenic compound was analysed using a combination of Monte Carlo molecular simulation and a modified Flory-Huggins model. The new predictions reported in this study yield insight into the suitabil-ity of this widely used additive manufacturing material for applications related to detecting these pollu-tants in the environment as well as their removal from contaminated aqueous media.(c) 2023 Elsevier B.V. All rights reserved.