Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening

Analytical Chemistry, Journal Year: 2021, Volume and Issue: 93(33), P. 11601 - 11611

Published: Aug. 12, 2021

There is an increasing need for comparable and harmonized retention times (tR) in liquid chromatography (LC) among different laboratories, to provide supplementary evidence the identity of compounds high-resolution mass spectrometry (HRMS)-based suspect nontarget screening investigations. In this study, a rigorously tested, flexible, less system-dependent unified time index (RTI) approach LC presented, based on calibration elution pattern. Two sets 18 calibrants were selected each ESI+ ESI-based maximum overlap with chemical similarity indices from total set 2123 compounds. The resulting set, RTI range between 1 1000, was proposed as most appropriate system after rigorous evaluation, coordinated by NORMAN network. validation done externally instrumentation conditions. can also be used check reproducibility quality quantitative structure-retention relationship (QSRR)-based models built developed systems, which assist removal false-positive annotations. applicability domains QSRR allowed completing identification process higher confidence substances within domain, while indicating those results should treated caution. improve increase comparability laboratories demonstrated two examples. All RTI-related calculations performed online at http://rti.chem.uoa.gr/.

Language: Английский

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NORMAN guidance on suspect and non-target screening in environmental monitoring

Environmental Sciences Europe, Journal Year: 2023, Volume and Issue: 35(1)

Published: Sept. 4, 2023

Abstract Increasing production and use of chemicals awareness their impact on ecosystems humans has led to large interest for broadening the knowledge chemical status environment human health by suspect non-target screening (NTS). To facilitate effective implementation NTS in scientific, commercial governmental laboratories, as well acceptance managers, regulators risk assessors, more harmonisation is required. address this, NORMAN Association members involved activities have prepared this guidance document, based current state knowledge. The document intended provide performing high quality studies data interpretation while increasing promise but also pitfalls challenges associated with these techniques. Guidance provided all steps; from sampling sample preparation analysis chromatography (liquid gas—LC GC) coupled via various ionisation techniques high-resolution tandem mass spectrometry (HRMS/MS), through evaluation reporting context NTS. Although most experience within network still involves water polar compounds using LC–HRMS/MS, other matrices (sediment, soil, biota, dust, air) instrumentation (GC, ion mobility) are covered, reflecting rapid development extension field. Due ongoing developments, different questions addressed manifold use, feel that no standard operation process can be at stage. However, appropriate analytical methods, processing databases commonly compiled workflows introduced, limitations discussed recommendations cases provided. Proper assurance, quantification without reference standards results clear confidence identification assignment complete together a glossary definitions. community greatly supports sharing experiences open science hopes guideline effort.

Language: Английский

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A risk based assessment approach for chemical mixtures from wastewater treatment plant effluents

Environment International, Journal Year: 2022, Volume and Issue: 164, P. 107234 - 107234

Published: April 15, 2022

In this study, 56 effluent samples from 52 European wastewater treatment plants (WWTPs) were investigated for the occurrence of 499 emerging chemicals (ECs) and their associated potential risks to environment. The two main objectives (i) extend our knowledge on occurring in treated wastewater, (ii) identify prioritize compounds concern based three different risk assessment approaches identification consensus mixture drivers concern. Approaches include PNEC EQS-based regulatory quotients (RQs), species sensitivity distribution (SSD)-based hazard units (HUs) (iii) toxic (TUs) biological quality elements (BQEs) algae, crustacean, fish. For purpose, solid-phase extracts analysed with wide-scope chemical target screening via liquid chromatography high-resolution mass spectrometry (LC-HRMS), resulting 366 detected compounds, concentrations ranging < 1 ng/L > 100 µg/L. categorized respect critical information relevant management prioritization including: (1) frequency occurrence, (2) measured concentrations, (3) use groups, (4) persistence & bioaccumulation, (5) modes action. A comprehensive using RQ, HU TU indicated exceedance thresholds majority effluents RQ being most sensitive metric. total, 299 out identified as contributors one approaches, while 32 established high concern, including a percentage (66%) pesticides biocides. which have passed an advanced ozonation or activated carbon (AC), consistently much lower estimated.

Language: Английский

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Curated mode-of-action data and effect concentrations for chemicals relevant for the aquatic environment

Scientific Data, Journal Year: 2024, Volume and Issue: 11(1)

Published: Jan. 10, 2024

Chemicals in the aquatic environment can be harmful to organisms and ecosystems. Knowledge on effect concentrations as well mechanisms modes of interaction with biological molecules signaling pathways is necessary perform chemical risk assessment identify toxic compounds. To this end, we developed criteria a pipeline for harvesting summarizing from US ECOTOX database three species groups algae, crustaceans, fish researched action more than 3,300 environmentally relevant chemicals literature databases. We provide curated dataset ready used based monitoring data first comprehensive collection categorization environmental chemicals. Authorities, regulators, scientists use grouping chemicals, establishment meaningful groups, development vitro silico approaches testing assessment.

Language: Английский

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Wide-scope screening of polar contaminants of concern in water: A critical review of liquid chromatography-high resolution mass spectrometry-based strategies

Trends in Environmental Analytical Chemistry, Journal Year: 2020, Volume and Issue: 28, P. e00102 - e00102

Published: Sept. 3, 2020

The number of chemicals with potential to reach the environment is still largely unknown, which poses great challenges for both environmental scientists and analytical chemists. Liquid chromatography coupled high-resolution mass spectrometry (LC-HRMS) currently instrumentation choice identification wide-scope polar concern (CECs) in water. This review critically evaluates all steps involved screening CECs water, including sampling extraction, analysis by LC-HRMS, data (pre-)treatment, evaluation reporting. Passive samplers direct injection, combination provide new opportunities compared conventional grab water sampling, as do instrumental advances such ion-mobility HRMS (IM-HRMS). In this paper, we argue that target, suspect non-target should not be viewed three separate principles, but rather conceptual approaches general treatment strategies can linked together. Due large amount generated, smart prioritisation are needed, particular screening, reduce complexity focus on high interest. We evaluate existing consider each step will result loss (as any other a study), requiring compromises depending research question tackled. Many different have been developed recent years, structure elucidation remains challenging time-consuming task. discuss current future trends, e.g. effect-based methods used tools, technological like IM-HRMS improved software solutions enable strategies.

Language: Английский

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Suspect and non-target screening: the last frontier in environmental analysis

Analytical Methods, Journal Year: 2021, Volume and Issue: 13(16), P. 1876 - 1904

Published: Jan. 1, 2021

This review evaluates the state of art suspect and non-target screening techniques including sampling, sample treatment, instrumental analysis, data processing an examination recent applications in xenobiotics' environmental occurrence.

Language: Английский

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Scientific concepts and methods for moving persistence assessments into the 21st century

Integrated Environmental Assessment and Management, Journal Year: 2022, Volume and Issue: 18(6), P. 1454 - 1487

Published: Jan. 6, 2022

Abstract The evaluation of a chemical substance's persistence is key to understanding its environmental fate, exposure concentration, and, ultimately, risk. Traditional biodegradation test methods were developed many years ago for soluble, nonvolatile, single‐constituent substances, which do not represent the wide range manufactured substances. In addition, Organisation Economic Co‐operation and Development (OECD) screening simulation fully reflect conditions into substances are released therefore, estimates degradation half‐lives can be very uncertain may misrepresent real processes. this paper, we address challenges limitations facing current scientific advances that helping both understand provide solutions them. Some these advancements include following: (1) robust deeper microbial composition, diversity, abundance ensure consistency and/or interpret variability between tests; (2) benchmarking tools reference aid in evaluations through comparison against with well‐quantified profiles; (3) analytical allow quantification parent metabolites at environmentally relevant concentrations, inform on substance bioavailability, biochemical pathways, rates primary versus overall degradation, metabolite formation decay; (4) modeling predict likelihood biotransformation, as well pathways; (5) approaches derivation more generally applicable biotransformation rate constants, by accounting physical processes system design when evaluating data. We also identify that, while such could improve certainty accuracy assessments, mechanisms they translated regulatory practice development new OECD guidelines need improving accelerating. Where uncertainty remains, holistic weight evidence required accurately assess chemicals. Integr Environ Assess Manag 2022;18:1454–1487. © 2022 Authors. Integrated Environmental Assessment Management published Wiley Periodicals LLC behalf Society Toxicology & Chemistry (SETAC).

Language: Английский

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Contamination Pattern and Risk Assessment of Polar Compounds in Snow Melt: An Integrative Proxy of Road Runoffs

Environmental Science & Technology, Journal Year: 2023, Volume and Issue: 57(10), P. 4143 - 4152

Published: March 2, 2023

To assess the contamination and potential risk of snow melt with polar compounds, road background was sampled during a melting event at 23 sites city Leipzig screened for 489 chemicals using liquid chromatography high-resolution mass spectrometry target screening. Additionally, six 24 h composite samples were taken from influent effluent wastewater treatment plant (WWTP) event. 207 compounds least detected once (concentrations between 0.80 ng/L 75 μg/L). Consistent patterns traffic-related dominated chemical profile (58 in concentrations 1.3 to μg/L) among them 2-benzothiazole sulfonic acid 1-cyclohexyl-3-phenylurea tire wear denatonium used as bittern vehicle fluids. Besides, analysis unveiled presence rubber additive 6-PPD its transformation product N-(1.3-dimethylbutyl)-N′-phenyl-p-phenylenediamine quinone (6-PPDQ) known cause acute toxicity sensitive fish species. The also 149 other such food additives, pharmaceuticals, pesticides. Several biocides identified major contributors, more site-specific occurrence, toxic risks algae (five samples) invertebrates (six samples). Ametryn, flumioxazin, 1,2-cyclohexane dicarboxylic diisononyl ester are main contributing algae, while etofenprox bendiocarb found contributors crustacean risk. Correlations WWTP flow rate allowed us discriminate urban runoff sources dominant sources. Removal rates showed that some largely eliminated (removal higher than 80%) 6-PPDQ, others persisted WWTP.

Language: Английский

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The fate of sulfonamide resistance genes and anthropogenic pollution marker intI1 after discharge of wastewater into a pristine river stream

Frontiers in Microbiology, Journal Year: 2023, Volume and Issue: 14

Published: Jan. 25, 2023

Currently there are sparse regulations regarding the discharge of antibiotics from wastewater treatment plants (WWTP) into river systems, making surface waters a latent reservoir for and antibiotic resistance genes (ARGs). To better understand factors that influence fate ARGs in environment to foster surveillance spreading such habitats, several indicator have been proposed, including integrase gene intI1 sulfonamide sul1 sul2.Here we used quantitative PCR long-read nanopore sequencing monitor abundance these present as class 1 integron cassettes system pristine source WWTP-impacted water. ARG was compared with dynamics microbial communities determined via 16S rRNA amplicon sequencing, conventional water parameters concentration sulfamethoxazole (SMX), sulfamethazine (SMZ) sulfadiazine (SDZ).Our results show WWTP effluent principal all three sulfonamides highest concentrations SMX (median 8.6 ng/l), sul1, sul2 median relative 0.55, 0.77 0.65%, respectively. Downstream WWTP, quality improved constantly, lower concentrations, decreasing abundances numbers diversity integron. The riverine community partially recovered after receiving effluent, which consolidated by microbiome recovery model. Surprisingly, increased 3-fold over 13 km stretch, suggesting an internal multiplication.We found no evidence low amounts aquatic stimulate maintenance or even spread corresponding ARGs. Nevertheless, integrons carrying various were still downstream WWTP. Therefore, limiting release ARG-harboring microorganisms may be more crucial restricting environmental antimicrobial than attenuating ng/L antibiotics.

Language: Английский

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Delivering on sustainable development goals in wastewater reuse for agriculture: Initial prioritization of emerging pollutants in the Tula Valley, Mexico

Water Research, Journal Year: 2023, Volume and Issue: 238, P. 119903 - 119903

Published: March 24, 2023

Wastewater reuse for agricultural irrigation is a widespread beneficial practice, in line with the sustainable development goals. However, contaminants of emerging concern (CECs) present wastewater, such as pharmaceuticals, pose an environmental risk. The Tula Valley Mexico one world's largest areas reusing wastewater agriculture. no untargeted CEC monitoring has been undertaken there, limiting information available to prioritise local risk assessment. Furthermore, presence Global South remains understudied, compared North. There that current research efforts focus on CECs predominantly found North, leading strategies may not be appropriate where pollution profile different. To address these knowledge gaps, sampling campaign at five key sites was and samples analysed using multi-residue targeted liquid chromatography mass spectrometry methods. Using data, ten were least site: 4‑tert-octylphenol, acetaminophen, bezafibrate, diclofenac, erythromycin, levonorgestrel, simvastatin, sulfamethoxazole, trimethoprim tramadol well total estrogenicity (combination three steroid hormones). Six have previously quantified Valley. Over hundred pollutants never measured area identified through analysis supported by library spectrum match. Examples include diclofenac carbamazepine metabolites area-specific herbicide fomesafen. This contributes characterising South, providing site-specific data

Language: Английский

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