Are chlorine isotopologues of polychlorinated organic pollutants binomially distributed? Theoretical evaluation, numerical simulation, experimental evidences and implications for chlorine isotope analysis and source identification

Tang, Caiming; Tan, Jianhua; Tang, Chao; Liu, Deyun; Zhang, Peilin; Peng, Xianzhi

doi:10.1016/j.chemosphere.2021.131099

Cited by 3 publications

(6 citation statements)

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“…where is the corresponding 37 Cl/ 35 Cl ratio and is simpli ed to R M . A 166 and A 164 are the area A z under the mass trace of the corresponding isotopologue in the chromatogram.…”

Section: Molecular Ion Methodtmentioning

confidence: 99%

“…This method considers not only the 37 Cl/ 35 Cl ratios of the two most abundant ions of each ion group, but also multiple fragment ions, which can t the calculation according to equations 3 to 7. It determined the weighted average of these partial 37 Cl/ 35 Cl ratios, which considers the overall chlorine isotopic composition (Jin, 2011).…”

Section: Fragment Ion Methodsmentioning

confidence: 99%

“…The concentration of PCE in contaminated areas generally exceeds 0.01 µg/mL, which is as high as 5.75 µg/L in the leaked site (Sakaguchi-Söder, 2007). Certain experiments have shown that the 37 Cl/ 35 Cl of PCE has good linearity in the concentration range of 0.002-0.05 µg/mL (Jin, 2011). In this experiment, the standard solution was prepared with a concentration of 0.02 µg/mL, and then diluted to 0.001, 0.002, 0.005, 0.01, 0.02, 0.05 µg/mL as working solutions.…”

Section: Optimization Of Concentrationmentioning

confidence: 99%

“…Where y is the average relative abundance of δ 37 Cl for ions at m/z of 166, x is the concentration of PCE, the parameters in the above equations are a = 2.55, b = 6.52, c = 1.1, d = 5.1, and e = 6.52, respectively. The slope is recorded in Table 3, retaining only a number of decimal places, and is referred to as the slope variation.…”

Section: Optimization Of Concentrationmentioning

confidence: 99%

“…The chromatographic peak integration corresponding to a dwell time of 3.89 min was recorded. The solid points represent the relative abundances of 37 Cl, whereas the hollow points represent the relative abundances of 35 Cl. At low concentrations (Fig.…”

Section: Reproducibility and Accuracy Analysismentioning

confidence: 99%

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Improving Separation Efficiency for Compound Specific Stable Chlorine Isotopic Analysis of Perchloroethylene

huang,

zhang,

Liao

et al. 2024

Preprint

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Compound-specific chlorine isotope analysis (Cl-CSIA), combined with isotopic fingerprinting, is an important method for evaluating the characteristic sources of perchloroethylene (PCE) and exploring the environmental behavior of trace PCE, which is a carcinogen in a contaminated aquifer. By adjusting certain parameters of the instruments, gas chromatography-triple quadrupole mass spectrometry (GC-MS/MS) for PCE with an innovative HP-5 MS column (30 m × 0.25 mm i.d. × 0.14 µm film thickness) was achieved, thereby improving separation efficiency for the Cl-CSIA of PCE. Study results show that the 37Cl/35Cl ratio of PCE (> 99.5%, GCS, Sinopharm Group Co., Ltd.) was stable at different concentrations and reduced the chromatographic peak time to 3.89 min. The separation time was 10% shorter than that in the conventional method. The most accurate 37Cl/35Cl ratio obtained in the molecular ion method was 0.3156 ± 0.0010 at a concentration of 0.0020 µg/mL. The chlorine isotope ratio calculated using the ion fragment method was 0.3207 ± 0.0018. A relatively large error was obtained at 0.05 µg/mL. Samples whose contents were between 1 and 50 µg/mL were sufficient for the achievement of a chlorine isotope ratio precision (σ) of 1‰. Optimal concentrations were determined, and the relative accuracy and stability of the method were verified by two evaluation methods. Therefore, given the high separation efficiency, a large number of mixed samples containing organochlorine contaminants can be tested within a short period, which can reinforce the research on organic contaminants in groundwater.

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“…where is the corresponding 37 Cl/ 35 Cl ratio and is simpli ed to R M . A 166 and A 164 are the area A z under the mass trace of the corresponding isotopologue in the chromatogram.…”

Section: Molecular Ion Methodtmentioning

confidence: 99%