Major AhR-active chemicals in sediments of Lake Sihwa, South Korea: Application of effect-directed analysis combined with full-scan screening analysis

Cha, Jihyun; Hong, Seongjin; Kim, Jae-Seong; Lee, Jung-Hyun; Yoon, Seo Joon; Lee, Sung‐Gyu; Moon, Hyo‐Bang; Shin, Kyung-Hoon; Hur, Jin; Giesy, John P.; Khim, Jong Seong

doi:10.1016/j.envint.2019.105199

Cited by 29 publications

(15 citation statements)

References 59 publications

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“…In addition, 19 polar AhR agonists were quantified using HPLC-MS/MS. Detailed information on these compounds has been described in previous studies. ,,,,, ReP values for the AhR activity of individual target AhR agonists are presented in Table S10. Method detection limits (MDL) were calculated at standard deviation ×3.707 of the lowest calibration standards.…”

Section: Methodsmentioning

confidence: 99%

“…Advanced EDA, EDA combined with full-scan screening analysis (FSA), has been developed and applied to identify biologically active substances that have not been previously monitored in environmental samples. FSA, utilizing high-resolution mass spectrometry (HRMS), can provide information about all substances in environmental samples . HRMS analysis is conducted on fractions exhibiting greater responses, and candidates are identified by matching compounds using chemical library searching software. , Despite library matching, environmental samples might still contain numerous compounds that have not been detected or identified. , Thus, causative agents are identified through a series of selection criteria, and novel toxicants can be confirmed through chemical and toxicological confirmation. , …”

Section: Introductionmentioning

confidence: 99%

“…Detailed information on these compounds has been described in previous studies. 4,7,9,13,25,27 S10. Method detection limits (MDL) were calculated at standard deviation ×3.707 of the lowest calibration standards.…”

Section: ■ Introductionmentioning

confidence: 99%

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Identification of Mid-Polar and Polar AhR Agonists in Cetaceans from Korean Coastal Waters: Application of Effect-Directed Analysis with Full-Scan Screening

Cha,

Hong,

Lee

et al. 2023

Environ. Sci. Technol.

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Major aryl hydrocarbon receptor (AhR) agonists were identified in extracts of blubber, liver, and muscle from six long-beaked common dolphins (Delphinus capensis) and one fin whale (Balaenoptera physalus) collected from Korean coastal waters using effect-directed analysis. Results of the H4IIE-luc bioassay indicated that the polar fractions of blubber and liver extracts from the fin whale exhibited relatively high AhR-mediated potencies. Based on full-scan screening with high-resolution mass spectrometry, 37 AhR agonist candidates, spanning four use categories: pharmaceuticals, pesticides, cosmetics, and natural products, were selected. Among these, five polar AhR agonists were newly identified through toxicological confirmation. Concentrations of polar AhR agonists in cetaceans were tissue-specific, with extracts of blubber and liver containing greater concentrations than muscle extracts. Polar AhR agonists with great log K OA values (>5) were found to biomagnify in the marine food chain potentially. Polar AhR agonists contributed 8.9% of the observed AhR-mediated potencies in blubber and 49% in liver. Rutaecarpine and alantolactone contributed significantly to the total AhR-mediated potencies of blubber, whereas hydrocortisone was a major AhR contributor in the liver of the fin whale. This study is the first to identify the tissue-specific accumulation of polar AhR agonists in blubber and liver extracts of cetaceans.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Identification of Mid-Polar and Polar AhR Agonists in Cetaceans from Korean Coastal Waters: Application of Effect-Directed Analysis with Full-Scan Screening

Cha,

Hong,

Lee

et al. 2023

Environ. Sci. Technol.

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“…Sediments are commonly used in environmental pollution monitoring because they accumulate organic pollutants over a long period (Table S2). ,, Using the H4IIE- luc bioassay, Kim et al identified major AhR-active compounds in coastal sediments near industrial complexes in Ulsan Bay, Korea. AhR-mediated potencies were found mainly in fractions of aromatics with log K OW values of 5–7.…”

Section: Applications Of Eda Combined With Nts: Case Studiesmentioning

confidence: 99%

Effect-Directed Analysis Combined with Nontarget Screening to Identify Unmonitored Toxic Substances in the Environment

Hong,

Lee,

Cha

et al. 2023

Environ. Sci. Technol.

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Effect-directed analysis (EDA) combined with nontarget screening (NTS) has established a valuable tool for the identification of unmonitored toxic substances in environmental samples. It consists of three main steps: (1) highly potent fraction identification, (2) toxicant candidate selection, and (3) major toxicant identification. Here, we discuss the methodology, current status, limitations, and future challenges of EDA combined with NTS. This method has been applied successfully to various environmental samples, such as sediments, wastewater treatment plant effluents, and biota. We present several case studies and highlight key results. EDA has undergone significant technological advancements in the past 20 years, with the establishment of its key components: target chemical analysis, bioassays, fractionation, NTS, and data processing. However, it has not been incorporated widely into environmental monitoring programs. We provide suggestions for the application of EDA combined with NTS in environmental monitoring programs and management, with the identification of further research needs.

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“…Deconvoluted spectra can be compared to libraries with a high probability to obtain a good match as compared with non-deconvoluted spectra. The NIST MS library is by far the most frequently employed one in GC-MS screening studies [19][20][21][22][23]. However, it has the inconvenience of containing low-resolution mass spectra.…”

Section: Introductionmentioning

confidence: 99%

Development and application of an in-house library and workflow for gas chromatography–electron ionization–accurate-mass/high-resolution mass spectrometry screening of environmental samples

et al. 2021

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This work presents an optimized gas chromatography–electron ionization–high-resolution mass spectrometry (GC-EI-HRMS) screening method. Different method parameters affecting data processing with the Agilent Unknowns Analysis SureMass deconvolution software were optimized in order to achieve the best compromise between false positives and false negatives. To this end, an accurate-mass library of 26 model compounds was created. Then, five replicates of mussel extracts were spiked with a mixture of these 26 compounds at two concentration levels (10 and 100 ng/g dry weight in mussel, 50 and 500 ng/mL in extract) and injected in the GC-EI-HRMS system. The results of these experiments showed that accurate mass tolerance and pure weight factor (combination of reverse-forward library search) are the most critical factors. The validation of the developed method afforded screening detection limits in the 2.5–5 ng range for passive sampler extracts and 1–2 ng/g for mussel sample extracts, and limits of quantification in the 0.6–3.2 ng and 0.1–1.8 ng/g range, for the same type of samples, respectively, for 17 model analytes. Once the method was optimized, an accurate-mass HRMS library, containing retention indexes, with ca. 355 spectra of derivatized and non-derivatized compounds was generated. This library (freely available at https://doi.org/10.5281/zenodo.5647960), together with a modified Agilent Pesticides Library of over 800 compounds, was applied to the screening of passive samplers, both of polydimethylsiloxane and polar chemical integrative samplers (POCIS), and mussel samples collected in Galicia (NW Spain), where a total of 75 chemicals could be identified.

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Major AhR-active chemicals in sediments of Lake Sihwa, South Korea: Application of effect-directed analysis combined with full-scan screening analysis

Cited by 29 publications

References 59 publications

Identification of Mid-Polar and Polar AhR Agonists in Cetaceans from Korean Coastal Waters: Application of Effect-Directed Analysis with Full-Scan Screening

Identification of Mid-Polar and Polar AhR Agonists in Cetaceans from Korean Coastal Waters: Application of Effect-Directed Analysis with Full-Scan Screening

Effect-Directed Analysis Combined with Nontarget Screening to Identify Unmonitored Toxic Substances in the Environment

Development and application of an in-house library and workflow for gas chromatography–electron ionization–accurate-mass/high-resolution mass spectrometry screening of environmental samples

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