Modelling emerging pollutants in wastewater treatment: A Case study using the pharmaceutical 17α−ethinylestradiol

• Published in: Computers & chemical engineering Vol. 128; pp. 477 - 487
• Main Authors: Acheampong, Edward, Dryden, Ian L., Wattis, Jonathan A.D., Twycross, Jamie, Scrimshaw, Mark D., Gomes, Rachel L.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 02-09-2019
• Subjects: Differential equations; Pharmaceutical pollutants; Sequestration; Transformation pathways; Wastewater treatment; Transformation pathways; Wastewater treatment; Differential equations; Sequestration; Pharmaceutical pollutants
• ISSN: 0098-1354; 1873-4375
• DOI: 10.1016/j.compchemeng.2019.06.020

•Deterministic and stochastic ODE models were developed to investigate EE2 dynamics.•Purely deterministic models do not adequately fit the data.•Mixed deterministic-stochastic models provide an optimal fit.•Results suggest that measured solid EE2-parent is the sequestered EE2-parent.•The proposed model structure provides a distinction between sorbed and sequestered EE2.
Mathematical modelling plays a key role in understanding and quantifying uncertainties of emerging pollutants in wastewater treatment processes (WWTPs). This paper presents for the first time a simplified emerging pollutant pathway that incorporates two pathways to sequestration. It develops deterministic and stochastic ordinary differential equations to gain insight into the fate and behaviour of a case study pharmaceutical, with particular focus on sorption to the solid phase, as well as the nature of the experimentally measured solid parent compound. Statistical estimation and inferential procedures are developed and via a proof-of-concept examination, the study explores the transformation pathways of the bioactive chemicals (BACs) in the bioreactor, which is the heart of the WWTP. Simulations of 17α−ethinylestradiol (EE2) as a case study, show good agreement with data. The results suggest that the measured EE2-parent concentration in the solid phase is very similar to the model-based sequestered (rather than adsorbed) EE2-parent concentration.