Dataset Information

Prediction of ^•OH-Initiated and ^•NO₃-Initiated Transformation Products of Polycyclic Aromatic Hydrocarbons by Electronic Structure Approaches.

ABSTRACT: The abiotic reaction products of polycyclic aromatic hydrocarbons (PAHs) with hydroxyl radicals (^•OH) and nitrate radicals (^•NO₃) are nitro-, oxygen-, and hydroxyl-containing PAHs (NPAHs, OPAHs, and OHPAHs). Four methods of the highest occupied molecular orbital (HOMO), Fukui function (FF), dual descriptor (DD), and population of π electrons (PP-π) are selected to predict the chemical reactivity of PAHs attacked by ^•OH and ^•NO₃ in this study. The predicted ^•OH-initiated and ^•NO₃-initiated transformation products are compared with the main PAH transformation products (PAH-TPs) observed in the laboratory. The results indicate that PP-π and DD approaches fail to predict the transformation products of fused PAHs containing five-membered rings. By predicting the PAH-TPs of 13-14 out of the 15 parent PAHs accurately, HOMO and FF methods were shown to be suitable for predicting the transformation products formed from the abiotic reactions of fused PAHs with ^•OH and ^•NO₃.

SUBMITTER: Chen XM

PROVIDER: S-EPMC9330183 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature

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Prediction of •OH-Initiated and •NO3-Initiated Transformation Products of Polycyclic Aromatic Hydrocarbons by Electronic Structure Approaches.

Chen Xue Mei XM Li Hao-Ran HR Feng Xi Lai XL Wang Hao-Tong HT Sun Xu-Hui XH

ACS omega 20220713 29

The abiotic reaction products of polycyclic aromatic hydrocarbons (PAHs) with hydroxyl radicals (•OH) and nitrate radicals (•NO3) are nitro-, oxygen-, and hydroxyl-containing PAHs (NPAHs, OPAHs, and OHPAHs). Four methods of the highest occupied molecular orbital (HOMO), Fukui function (FF), dual descriptor (DD), and population of π electrons (PP-π) are selected to predict the chemical reactivity of PAHs attacked by •OH and •NO3 in ...[more]

PMID: 35910152

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Project description:BackgroundDebate about the health implications of using smokeless tobacco products (STPs) has prompted considerable interest in characterising their levels of toxic and carcinogenic components. In the present study seventy smokeless tobacco products from the US and Sweden, categorized as chewing tobacco, dry and moist snuff, hard and soft pellets, plug, and loose and portion snus, were analysed for twenty one polycyclic aromatic hydrocarbons (PAHs). The tested brands represented 80-90% of the 2008 market share for the major STP categories in these two countries.ResultsThere were significant differences in the total and individual PAH concentrations in the different styles of product. Substantially higher levels of total PAHs (10-60 fold) were found in moist and dry snuff and soft pellets than in the other smokeless tobacco styles. The individual PAH concentrations followed the same patterns as total PAHs except for naphthalene, for which the highest concentrations were found in snus and moist snuff. Good correlations were obtained between benzo[a]pyrene (B[a]P) and all the other PAHs except naphthalene, 1-methylnaphthalene and 2-methylnaphthalene, providing evidence for the first time that it can be used as a good marker for PAHs in STPs. Results were generally in good agreement with two previous studies of PAHs in STPs, except for naphthalene for which significantly lower concentrations were found than previously reported. Analysis of the ratios of different PAHs confirmed that the use of fire-cured tobaccos in the snuffs and soft pellet were the major source of PAHs in these product styles, and provided, for the first time, some indications as to the source of PAHs in the other STP styles, including petrogenic and other combustion sources.ConclusionsThis study confirms the presence of PAHs in STPs, and identifies substantial differences between the levels in different STP categories. Since previous studies of naphthalene concentrations in STPs differed so markedly from those found in this study, it is recommended that further work on PAH determination is undertaken to investigate the source of this discrepancy.

Dataset Information

Prediction of ^•OH-Initiated and ^•NO₃-Initiated Transformation Products of Polycyclic Aromatic Hydrocarbons by Electronic Structure Approaches.

Publications

Prediction of <sup>•</sup>OH-Initiated and <sup>•</sup>NO<sub>3</sub>-Initiated Transformation Products of Polycyclic Aromatic Hydrocarbons by Electronic Structure Approaches.

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