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UHPLC-MS/MS Methods for the Identification of Emerging Contaminant Transformation Products...
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UHPLC-MS/MS Methods for the Identification of Emerging Contaminant Transformation Products in Surface Water

A special issue of Separations (ISSN 2297-8739). This special issue belongs to the section "Environmental Separations".

Deadline for manuscript submissions: closed (10 September 2022) | Viewed by 9243

Special Issue Editor

Dr. Fabio Gosetti

E-Mail Website
Guest Editor
Department of Earth and Environmental Sciences, University of Milano-Bicocca, 20126 Milano, Italy
Interests: HPLC/MS; UHPLC/MS; mass spectrometry; unknown degradation products of pesticides; environmental pollutants; non-target analysis; method development and validation; food analysis
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Large quantities of contaminants of emerging concerns (CECs) are released into water bodies every day. These micropollutants include not only natural and synthetic chemicals (pesticides, pharmaceuticals, personal care products, drugs of abuse, surfactants, food additives, and industrial chemicals) but also their transformation products that naturally form in the environment. In particular, sunlight photodegradation, hydrolysis reactions, or microbial degradation can occur together or individually to contribute to the formation of unknown CEC transformation products. Such chemicals are not included in routine monitoring programs and they are not regulated yet, although they have high potential to cause damage to the environment and suspected harmful effects on ecosystems and human health. For most of them, little information is available on their persistence and toxicity in the environment, indeed, in some cases, transformation products are also potentially more toxic than their precursors. Liquid chromatography coupled with mass spectrometry due to its sensitivity and selectivity is the choice technique for the identification and the determination of CECs at ultra-trace level in surface water.

This Special Issue will be comprised of research articles, short communications, and reviews related to the identification of CEC transformation products in surface water by UHPLC-MS/MS methods, giving a broad overview for their monitoring and future regulation.

Dr. Fabio Gosetti
Guest Editor

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Keywords

  • Transformation products
  • Emerging contaminants
  • Sunlight photodegradation
  • Environmental fate
  • Unknown degradation products
  • Surface water
  • Mass spectrometry
  • UHPLC-MS/MS

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Published Papers (3 papers)

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Research

18 pages, 4301 KiB  
Article
Identification of Photodegradation Products of Escitalopram in Surface Water by HPLC-MS/MS and Preliminary Characterization of Their Potential Impact on the Environment
by Veronica Termopoli, Viviana Consonni, Davide Ballabio, Roberto Todeschini, Marco Orlandi and Fabio Gosetti
Separations 2022, 9(10), 289; https://doi.org/10.3390/separations9100289 - 5 Oct 2022
Cited by 3 | Viewed by 2951
Abstract
The study concerns the photodegradation of the antidepressant escitalopram (ESC), the S-enantiomer of the citalopram raceme, both in ultrapure and surface water, considering the contribution of indirect photolysis through the presence of nitrate and bicarbonate. The effect of nitrate and bicarbonate concentrations was [...] Read more.
The study concerns the photodegradation of the antidepressant escitalopram (ESC), the S-enantiomer of the citalopram raceme, both in ultrapure and surface water, considering the contribution of indirect photolysis through the presence of nitrate and bicarbonate. The effect of nitrate and bicarbonate concentrations was investigated by full factorial design, and only the nitrate concentration resulted in having a significant effect on the degradation. The kinetics of ESC photodegradation is the pseudo-first-order (half-life = 62.4 h in ultrapure water and 48.4 h in lake water). The generation of transformation products (TPs) was monitored through a developed and validated HPLC-MS/MS method. Fourteen TPs were identified in ultrapure water (one of them, at m/z 261, for the first time) and other two TPs at m/z 327 (found for the first time in this study) were identified only in presence of a nitrate. Several TPs were the same as those formed during the photodegradation of citalopram. The photodegradation pathway of ESC and its mechanism of degradation in water is proposed. The method was applied successfully to the analyses of surface water samples, in which a few dozen of ng L−1 of ESC was determined together with the presence of TP2, TP5 and TP12. Finally, a preliminary in silico evaluation of the toxicological profile and environmental behavior of TPs by computational models was carried out; two TPs (TP4 and TP10) were identified as of potential concern, as they were predicted mutagenic by Ames test model. Full article
(This article belongs to the Special Issue UHPLC-MS/MS Methods for the Identification of Emerging Contaminant Transformation Products in Surface Water)
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11 pages, 3517 KiB  
Article
Target Screening of Hydroxylated and Nitrated Polycyclic Aromatic Hydrocarbons in Surface Water Using Orbitrap High–Resolution Mass Spectrometry in a Lake in Hebei, China
by Zheyuan Shi, Zhu Rao, Jun Zhao, Ming Liang, Tao Zhu, Yuan Wang and Hamidreza Arandiyan
Separations 2021, 8(12), 247; https://doi.org/10.3390/separations8120247 - 16 Dec 2021
Cited by 4 | Viewed by 2656
Abstract
Polycyclic aromatic hydrocarbon (PAH) derivatives are mutagenic, carcinogenic, teratogenic and bioaccumulative pollutants. Investigations on hydroxylated PAHs (OH–PAHs) and Nitrated PAHs (NPAHs) in surface water are not enough. In this study, optimization and validation of an analytical method targeting nine kinds of OH–PAHs and [...] Read more.
Polycyclic aromatic hydrocarbon (PAH) derivatives are mutagenic, carcinogenic, teratogenic and bioaccumulative pollutants. Investigations on hydroxylated PAHs (OH–PAHs) and Nitrated PAHs (NPAHs) in surface water are not enough. In this study, optimization and validation of an analytical method targeting nine kinds of OH–PAHs and one kind of nitrated PAH in environmental water samples are presented. The method was validated for linearity, limits of detection and quantification and recovery using spiked matrix. The linear range of most target compounds was 0.1–200 ng∙mL−1. However, the linear range of 1–hydroxy pyrene and 3–hydroxy benzo[a]pyrene started at 1 ng∙mL−1 and the linear range of 1–hydroxy phenanthrene and 9–hydroxy benzo[a]pyrene could not reach 200 ng∙mL−1. All the correlation coefficients (r2) were over 0.997. The instrumental limits of detection (LOD) and method detection limits (MDL) ranged from 0.01 to 0.67 ng∙mL−1 and 1.11 to 2.26 ng∙L−1, respectively. With this method, a lake in Hebei province, China, were screened. Three kinds of target compounds were detected. The average concentration was around 2.5 ng∙L−1, while the highest concentration reached 286.54 ng∙L−1. Full article
(This article belongs to the Special Issue UHPLC-MS/MS Methods for the Identification of Emerging Contaminant Transformation Products in Surface Water)
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15 pages, 3996 KiB  
Article
A Rapid Analytical Approach for Monitoring Pharmaceuticals in Hospital Wastewater—A DPX-Based Procedure with Environmentally-Friendly Extraction Phase Coupled to High Performance Liquid Chromatography–Diode Array/Fluorescence Detectors
by Vanessa Meneghini, Gabriela Corazza, Hérica A. Magosso, Josias Merib and Eduardo Carasek
Separations 2021, 8(8), 109; https://doi.org/10.3390/separations8080109 - 29 Jul 2021
Cited by 4 | Viewed by 2282
Abstract
In this study, a novel analytical methodology based on disposable pipette extraction (DPX) was developed using an alternative extraction phase for the extraction/determination of six pharmaceutical compounds, including carbamazepine, diclofenac, naproxen, fluoxetine, losartan and 17α-ethinylestradiol, in samples of hospital wastewater by high-performance liquid [...] Read more.
In this study, a novel analytical methodology based on disposable pipette extraction (DPX) was developed using an alternative extraction phase for the extraction/determination of six pharmaceutical compounds, including carbamazepine, diclofenac, naproxen, fluoxetine, losartan and 17α-ethinylestradiol, in samples of hospital wastewater by high-performance liquid chromatography coupled to diode array and fluorescence detectors. The performance of three extraction phases was examined, including 3-n-propyl (3-methylpyridinium) silsesquioxane chloride (Si3Py+Cl−), the conductive polymer polypyrrole (PPy), and polypyrrole modified with cetyltrimethylammonium bromide (PPy.CTAB). The optimization of the experimental parameters was performed through univariate and multivariate approaches. The optimized condition was obtained with the use of 20 mg of Si3Py+Cl− as extraction phase; six extraction cycles with 700 μL of sample in each cycle and 15 s of extraction time; three desorption cycles with 100 μL of ACN (same aliquot) and 15 s of desorption time; and sample pH adjusted at 3.5 and addition of 15% (w/v) of NaCl in the sample. The methodology proposed exhibited environmentally-friendly aspects with a significantly reduced volume of organic solvent (only 100 µL) and a small amount of extraction phase (20 mg). In addition, the extraction phase employed exhibits a simple synthetic procedure, low cost, and high stability in organic solvent. Moreover, the method developed exhibits high throughput (extraction time of 6.5 min per sample), and robustness. The analytical figures of merit were obtained using hospital wastewater, and the values were very satisfactory. The correlation coefficients were higher than 0.9710. LODs and LOQs ranged from 0.030 µg L−1 to 1.510 µg L−1 and 0.10 µg L−1 to 5.00 µg L−1, respectively. Relative recoveries varied from 80 to 127%, and intra-day (n = 3) and inter-day (n = 9) precision was lower than 19%. Full article
(This article belongs to the Special Issue UHPLC-MS/MS Methods for the Identification of Emerging Contaminant Transformation Products in Surface Water)
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