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National Committee on Marine Sciences (NCMS)

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Author: search.filters.author.Aga, Diana S.SDG: search.filters.sdg.SDG 6 - Clean water and sanitation

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    In Silico supported nontarget analysis of contaminants of emerging concern: Increasing confidence in unknown identification in wastewater and surface waters
    Angeles, Luisa F.; Halwatura, Lahiruni M.; Antle, Jonathan P.; Simpson, Scott; Jaraula, Caroline M.B.; Aga, Diana S. (American Chemical Society, 2021-08-01)
    Nontarget analysis using liquid chromatography–high resolution mass spectrometry (LC–HRMS) is a valuable approach in characterizing for contaminants of emerging concern (CECs) in the environment. In this study, wastewater and surface water samples from three locations in Manila, Philippines were analyzed for CECs using a nontarget analysis approach with an LC-Orbitrap. A previously optimized semiautomated workflow was used for data processing with Compound Discoverer. A total of 157 compounds were identified, with 21 confirmed with reference standards, 83 confirmed with evidence from a mass spectral library (mzCloud), and 53 tentatively identified using in silico fragmentation (MetFrag). These compounds include pharmaceuticals such as antibiotics, antifungal, and antihypertensive compounds, human metabolites, natural products, pesticides, and industrial chemicals. Compounds confirmed with reference standards include antibiotics ciprofloxacin, clarithromycin, acetyl-sulfamethoxazole, and trimethoprim (2 to 19 ng/L), and antifungal compounds carbendazim and climbazole (3–47 ng/L). The pesticides diethyltoluamide (DEET) and diuron were also detected (37 ng/L). The utility of a preliminary multivariable linear regression quality structure-retention relationship (QSRR) model based on quantum chemical molecular descriptors is demonstrated. This study demonstrates the importance of using tools and software that are helpful for annotating HRMS data and reporting detections according to a standardized classification system. The detection of several CECs in wastewater and surface water samples show the importance of performing nontarget analysis in determining occurrence of CECs in the environment.
    We acknowledge support from the National Science Foundation PIRE-HEARD award number 1545756 and USAID PEER subaward number 2000009924. S.S. thanks the National Science Foundation (Award #1904825) for support of this research, and the Donors of the American Chemical Society Petroleum Research Fund (PRF-58954-UNI5). We also thank Shyrill Mae Mariano from the Marine Science Institute in the University of the Philippines − Diliman who helped with the sample collection and Rebecca Dickman from University at Buffalo for her help on technical work.
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    Emerging pharmaceutical contaminants in key aquatic environments of the Philippines
    Mariano, Shyrill Mae F.; Angeles, Luisa F.; Aga, Diana S.; Villanoy, Cesar L.; Jaraula, Caroline Marie B. (Frontiers Media SA, 2023-09-13)
    Pharmaceuticals in natural waters are considered emerging pollutants due to their low concentrations and the negative effects they pose to the environment. Common sources of such pollutants include untreated wastewater from hospitals, residential, industrial, and agricultural sources. Many wastewater treatment methods only remove a subset of all pharmaceuticals from the wastewater; remaining pharmaceuticals are discharged into natural waters, and ultimately drain into coastal areas. Regions without proper wastewater treatment are especially susceptible to such contamination. This study deals with the distribution, sources, and seasonal variability of pharmaceuticals in key aquatic systems in the Philippines. Two watershed continuums (Davao Gulf, Davao City; Macajalar Bay, Cagayan de Oro City); two tourist areas (Boracay Island, Aklan; Mabini, Batangas); and one pristine atoll (Tubbataha Reefs, Palawan)—all with varied prevailing human population pressures—were studied. Samples of hospital wastewater as well as groundwater, surface and bottom water samples from rivers and coastal seas collected during dry and wet seasons were analyzed using solid-phase extraction and liquid chromatography-tandem mass spectrometry. Thirty-four target pharmaceutical residues and antibiotics were extracted and quantified. Acetaminophen was detected at concentrations of up to 289.17 ppb in freshwater samples, and at concentrations of up to 253.39 ppb in seawater samples. Ubiquitous to all the sites was caffeine, reaching 1848.57 ppb. Sulfamethazine, a commonly used veterinary antibiotic, was detected at 764.91 ppb in a river site in Cagayan de Oro. Untreated hospital wastewater contained metformin, iopamidol, sulfamethoxazole, acetylsulfamethoxazole, ciprofloxacin, and azithromycin, but these pharmaceuticals were not detected in other river and coastal waters. Samples collected during the dry season exhibited higher concentrations than those from the wet season, which appears to be related to increase in transient populations from tourism activities as well as dilution. The presence of pharmaceutical residues and antibiotics in these areas and the potential impact on the environment indicate the need for stricter wastewater management measures, particularly in communities located near water bodies. As the results of this study show, such measures might be most beneficial and effective if imposed during dry season and in areas open to tourism.
    We thank the crew and researchers aboard M/Y Panata expedition PA0421 to Tubbataha in October 2019 and cruise to Boracay December 2019. Our gratitude to Mary Antoinette Limen, Mishel Valery Rañada, Gio Ferson Bautista, and Ernest Guiller Pineda for helping us in the field, and to Lahiruni Halwatura for assisting in the creation of a standard calibration curve for saltwater.