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Development of a smart workflow based on high resolution mass spectrometry for the assessment of the performance of wastewater treatment technologies

Periodic Reporting for period 1 - SMART-WORKFLOW (Development of a smart workflow based on high resolution mass spectrometry for the assessment of the performance of wastewater treatment technologies)

Reporting period: 2018-05-03 to 2020-05-02

One of the major sources of aquatic pollution are discharges from wastewater treatment plants. Commonly used wastewater treatment plants, primarily operating through biological processes, were developed and designed to protect natural aquatic systems and water resources mainly by removing loads of carbon, nitrogen and phosphorous. The increased detection of a wide range of emerging, not-regulated anthropogenic organic micropollutants in the aquatic environment shows the limitations of conventional wastewater treatment plants in removing these compounds. Their continuous introduction into the environment and intrinsic ability to interfere with organisms, concern the scientific and public community, because their potential toxic effects can threaten the ecological status of water bodies as well as human health via e.g. the drinking water quality and/or long-term endocrine disruptive effects. Therefore, advances in wastewater treatment technologies are crucial to minimize the burden of wastewater-originated contaminants. In parallel to the technological developments, one of the main challenges remains the appropriate evaluation of novel and alternative treatment options regarding their potential to minimize the toxicological risks for both, biota and human health.

The main objective of SMART-WORKFLOW was to integrate the last advances in chemical analysis (including the use of powerful instrumentation such as high resolution mass spectrometry) and statistical analysis of data to develop and optimize a smart methodology for the assessment of the overall efficiency of wastewater treatment using different technological approaches. SMART-WORKFLOW generated workflows (understood as a procedural sequence for data acquisition, data processing and data mining) applicable to both currently used and novel innovative wastewater treatment technologies that provide in-depth assessment on their performance regarding the removal of polar organic compounds and generated transformation products.
SMART-WORKFLOW developed a workflow that allows a rapid evaluation of any wastewater treatment in terms of organic pollutants removal and transformation products generated. It significantly contributes to increase knowledge on the performance of wastewater treatment plants, to detect their potential weaknesses and to plan the integration of novel technologies according to the specific needs of each facility. The research carried out contributed also to a better understanding of the fate and behavior of pollutants during the wastewater treatment processes. The originality and novelty of this project are clear since both, the workflow and the underlying concept behind are completely new. Other innovative aspect was the identification of new substances in the matrices of interest and the powerful developed methodologies that contribute to expand the knowledge on wastewater composition.

In accordance with dissemination plan drafted in project proposal, major vectors for dissemination of the results are publications in highly esteemed peer-reviewed international journals as well as presentations in prestigious international conferences.

The identification of relevant organic pollutants using ultimate target and non-target strategies was fully achieved. The main contribution of the project to this field is reflected in the publication:

• Gago-Ferrero, P., Bletsou, A.A. Damalas, D.E. Aalizadeh, R., Alygizakis, N.A. Singer, H.P. Hollender, J., Thomaidis, N.S. 2020. Wide-scope target screening of >2000 emerging contaminants in wastewater samples with UPLC-Q-ToF-HRMS/MS and smart evaluation of its performance through the validation of 195 selected representative analytes. J. Hazard. Mater. 387, 121712. https://doi.org/10.1016/j.jhazmat.2019.121712

The developed strategies were also applied to investigate effects on chlorination in the following publication:

Sanchís, J., Jaén-Gil, A., Gago-Ferrero, P., Munthali, E., Farré, M.J. 2020. Characterization of organic matter by HRMS in surface waters: Effects of chlorination on molecular fingerprints and correlation with DBP formation potential. Water Research. 176, 115743. https://doi.org/10.1016/j.watres.2020.115743

Other main outcomes of the project were presented at the16th International Conference on Environmental Science and Technology (CEST 2019), held in Rhodes (Greece). In this conference the fellow was member of the Scientific committee and chairman of a session.

• Gago-Ferrero P., Alygizakis N.A. Velo-Gala I., Sbardella L., Gernjak W., Petrovic., M. Evaluation of innovative water treatments at molecular level based on high resolution mass spectrometry and advanced statistical analysis tools. 16th International Conference on Environmental Science and Technology. Rhodes (Greece), 2019.

Additionally, the fellow was invited to give the following lectures:

• Invited to give the lecture: “Suspect and non-target strategies to evaluate source water, water treatment and the formation of transformation products”. PhD course: Summer school on SMART treatment water treatment. July 2019. University of Ferrara (Italy).

• Closing invited lecture: “New environmental analytical tools towards a comprehensive understanding of organic pollutants in the environment”. Workshop and Conferences in Environmental Sustainability INGURU-DOK 2019. Vasc Country University, Bilbao (Spain)

Additional two peer reviewed publications on related to the evaluation of innovative water treatments at molecular level are in process of drafting and will be submitted once completed.
Smart-Workflow enhanced the innovation capacity in the field of water treatment by providing new methodologies capable of evaluating water treatments from innovative points of view. These methodologies are complementary to the ones that are followed regularly and allow the obtaining of important information regarding the presence and behaviour of organic contaminants. The results of the project will contribute to a better understanding and control of water quality, mainly in drinking water systems (directly related to human health) and wastewater systems, related to environmental issues and the health of ecosystems.

Efficient water treatment is of paramount importance in all societies. In this regard, an in-depth evaluation from a chemical point of view is crucial to understand what is really happening during these processes and which compounds should be under control to prevent potential unwanted effects for the ecosystems and for human health. The new proposed way for the characterisation of effluents and identification of toxic sub-products will have an impact on policy making regarding (I) limitations on the use of specific substances and products and (II) the establishment of new and more accurate threshold levels for the presence of organic pollutants of different families and with different uses and properties.

Results of Smart-Workflow will be applied in further investigation related to the re-use of tertiary effluents to recharge aquifers in dry areas. The methodologies developed in this project will be put into practice to characterize the effluents and determine the potential changes in water quality with respect to organic pollutants. This can have a major impact in reducing the problems associated with episodes of fresh water shortage in the area.