Dataset Information

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis.

ABSTRACT: All the possible polychlorinated aromatic compounds in the classes of dibenzodioxins (PCDDs), dibenzofurans (PCDFs), and biphenyls (PCBs) were studied by the quantum chemical methods of HF/6-311++G(d,p), B3LYP/6-311++G(d,p), and MP2/cc-pVTZ. The calculated stabilities and structures of these compounds were compared with the available data on their abundance and toxicity. Prediction models for trends in energy and planarity among these congeners were proposed. The results discussed here can help contribute to the understanding of the role of dioxin-like compounds (DLCs) in the environment.

SUBMITTER: Datta S

PROVIDER: S-EPMC7730433 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis.

Datta Sopanant S Limpanuparb Taweetham T

Molecules (Basel, Switzerland) 20201203 23

All the possible polychlorinated aromatic compounds in the classes of dibenzodioxins (PCDDs), dibenzofurans (PCDFs), and biphenyls (PCBs) were studied by the quantum chemical methods of HF/6-311++G(d,p), B3LYP/6-311++G(d,p), and MP2/cc-pVTZ. The calculated stabilities and structures of these compounds were compared with the available data on their abundance and toxicity. Prediction models for trends in energy and planarity among these congeners were proposed. The results discussed here can help ...[more]

PMID: 33287203

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Project description:High-fat food intake is the main source of dioxin-like compounds for humans, such as consumption of meat, dairy and eggs, and seafood products. Fruits, vegetables, and cereals have relatively low levels of dioxin-like compounds, but because of high consumption they also contribute to the food-borne intake. It is necessary to clarify dietary dioxin exposure affected by different food contamination levels and dietary habits among different geographic areas. We aimed to evaluate chronic dietary PCDD/Fs and DL-PCBs exposure in 725 individual foods in 14 categories in 6 Taiwan air quality regions (AQRs) and a total of 2441 foods from 2004 to 2018. We estimated daily PCDD/Fs + DL-PCBs intake on the basis of sex- and age-specific foodstuff ingestion rate and PCDD/Fs+ DL-PCBs concentrations using a probabilistic approach. PCDD/F+ DL-PCB levels among the different sampling periods exhibited a decreasing trend in fish and aquatic products (from 0.384 ± 0.764 to 0.206±0.223pgWHO05-TEQg-1 w.w.) (p for trend=0.043), livestock products (from 0.133±0.298 to 0.035±0.043 pgWHO05-TEQ g-1 w.w.), eggs (from 0.221 ± 0.373 to 0.056 ± 0.048 pgWHO05-TEQ g-1 w.w.) (p for trend = 0.002), and dairy samples (from 0.066 ± 0.075 to 0.024 ± 0.026 pgWHO05-TEQ g-1 w.w.) (p for trend= 0.001). All lifetime average daily doses (LADD) were below provisional tolerable monthly intake (PTMI) but higher than the TWI for PCDD/Fs and DL-PCBs in food. The percentages of the contribution of each food group to the total dietary intake of TEQPCDD/F+PCB in different ambient air dispersion areas and age groups. The total daily intake of PCDD/Fs and DL-PCBs by Taiwanese differed between AQRs (0.188-0.397 pgWHO05-TEQ kg-1 b.w. day-1). The observed geographical variations were likely due to differences in food habits, cuisines, culture and levels of environmental contamination among various regions in Taiwan. By sensitivity analysis, we have identified the major contribution to LADD, which was the dioxin levels in marine fish, fresh water fish and fish related products, and followed by dioxin levels in duck eggs. In addition, marine and freshwater fish consumption rate accounts more than 10.2%. These major exposure variables was also consistent with the findings of total daily intake in different AQRs.

Dataset Information

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis.

Publications

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis.

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