Chlorination pattern effect on thermodynamic parameters and environmental degradability for C 10 -SCCPs: Quantum chemical calculation based on virtual combinational library

Sun, Yuming; Pan, Wenxiao; Lin, Yuan; Fu, Jianjie; Zhang, Aiqian

doi:10.1016/j.jes.2015.10.013

Cited by 9 publications

(4 citation statements)

References 75 publications

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“…The structures of CP isomers are crucial in predicting and elucidating physicochemical properties, , environmental behaviors, , and decomposition mechanisms − of complex CP mixtures comprised of these isomers. In the work presented here, the predicted physicochemical and toxicity parameters of the top 100 isomers are summarized in the Supporting Information for each CP mixture.…”

Section: Resultsmentioning

confidence: 99%

“…The MS results show that molar abundances of congener groups in each C 14 or C 15 CP mixture (Figure 1e and Figure S4) are the highest for congener groups with degrees of chlorination close to that of the mixture. For example, C 14 Cl 4 (42.18% Cl) and C 14 Cl 3 (35.25% Cl) are the most abundant congener groups in the C 14 39.75% Cl mixture, and C 15 Cl 6 (50.75% Cl) is the most abundant congener group in the C 15 50.00% Cl mixture. This trend of congener group distribution in a CP mixture is consistent with previous studies.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Chlorines Are Not Evenly Substituted in Chlorinated Paraffins: A Predicted NMR Pattern Matching Framework for Isomeric Discrimination in Complex Contaminant Mixtures

Yuan

Lysak

Soong

et al. 2020

Environ. Sci. Technol. Lett.

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Chlorinated paraffins (CPs) can be mixtures of nearly a half-million possible isomers. Despite the extensive use of CPs, their isomer composition and effects on the environment remain poorly understood. Here, we reveal the isomeric distributions of nine CP mixtures with single-chain lengths (C 14/15 ) and varying degrees of chlorination. The molar distribution of C n H 2 n+ 2 –m Cl m in each mixture was determined using high-resolution mass spectrometry (MS). Next, the mixtures were analyzed by applying both one-dimensional 1 H, 13 C and two-dimensional nuclear magnetic resonance (NMR) spectroscopy. Due to substantially overlapping signals in the experimental NMR spectra, direct assignment of individual isomers was not possible. As such, a new NMR spectral matching approach that used massive NMR databases predicted by a neural network algorithm to provide the top 100 most likely structural matches was developed. The top 100 isomers appear to be an adequate representation of the overall mixture. Their modeled physicochemical and toxicity parameters agree with previous experimental results. Chlorines are not evenly distributed in any of the CP mixtures and show a general preference at the third carbon. The approach described here can play a key role in understanding of complex isomeric mixtures such as CPs that cannot be resolved by MS alone.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Chlorines Are Not Evenly Substituted in Chlorinated Paraffins: A Predicted NMR Pattern Matching Framework for Isomeric Discrimination in Complex Contaminant Mixtures

Yuan

Lysak

Soong

et al. 2020

Environ. Sci. Technol. Lett.

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“…The Fenton reaction tank degraded most of the CPs in the tertiary treatment (Figure S2). Sun et al reported that SCCP congener groups with lower dispersion degrees are susceptible to environmental degradation via hydroxyl radical attack . The dissolved concentrations of SCCPs and MCCPs in the final effluent accounted for 13.8 and 19.9% of the initial raw influent, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…Among the secondary treatments, the large decrease in SCCP and MCCP reported that SCCP congener groups with lower dispersion degrees are susceptible to environmental degradation via hydroxyl radical attack. 27 The dissolved concentrations of SCCPs and MCCPs in the final effluent accounted for 13.8 and 19.9% of the initial raw influent, respectively. Very high adsorbed concentrations of SCCPs (7592− 70411.3 ng/g dw) and MCCPs (46141.5−95911 ng/g dw) were found in the particulate and sludge samples.…”

Section: ■ Introductionmentioning

confidence: 99%

Removal Efficiency and Fate of Chlorinated Paraffins (CPs) in a Municipal Sewage Treatment Plant near a Typical Petrochemical Park

Chen

Sun

et al. 2023

ACS EST Water

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Water resources play an important role in industrial, agricultural, and public activities. Chlorinated paraffins (CPs) in wastewater generated by these activities provide an important source of CP contamination. In this study, the occurrences of short-chain chlorinated paraffins (SCCPs) and medium-chain chlorinated paraffins (MCCPs) were simultaneously studied in a typical sewage treatment plant (STP) near China’s second-largest oil production base over a 1-year period. High levels of SCCPs and MCCPs (3809 ± 670 and 4803 ± 478 ng/L) were found in the influent due to receiving 75% of industrial wastewater. C14-CPs was the predominant congener group, accounting for 37% of the total CP concentrations. The dissolved removal efficiency of CPs was 83.5%. Mass balance results demonstrated that 3.2% of the initial CPs was found in the final effluent, and 66.3% of the initial CPs was found in the dehydrated sludge, while 30.4% of the initial CPs was lost due to the biodegradation and volatilization. This indicated that sorption onto sludge was the main fate of CPs in wastewater treatment. High mass fractions of CPs were found in the final effluent and dewatered sludge in the winter season due to the low biodegradation, biotransformation, and volatilization.

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Environmental fate and transformation mechanisms of chlorinated organic pollutants from the petrochemical industry: Insights for pollution control and remediation

Gu,

Meng,

Duo

et al. 2024

Journal of Hazardous Materials

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Chlorination pattern effect on thermodynamic parameters and environmental degradability for C 10 -SCCPs: Quantum chemical calculation based on virtual combinational library

Cited by 9 publications

References 75 publications

Chlorines Are Not Evenly Substituted in Chlorinated Paraffins: A Predicted NMR Pattern Matching Framework for Isomeric Discrimination in Complex Contaminant Mixtures

Chlorines Are Not Evenly Substituted in Chlorinated Paraffins: A Predicted NMR Pattern Matching Framework for Isomeric Discrimination in Complex Contaminant Mixtures

Removal Efficiency and Fate of Chlorinated Paraffins (CPs) in a Municipal Sewage Treatment Plant near a Typical Petrochemical Park

Environmental fate and transformation mechanisms of chlorinated organic pollutants from the petrochemical industry: Insights for pollution control and remediation

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