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Mass Spectrometry-Inspired Degradation of Disinfection By-Product, 2,6-Dichloro-1,4-benzoquinone, in Drinking Water by Heating.

ABSTRACT: 2,6-Dichloro-1,4-benzoquinone (DCBQ), a highly toxic and carcinogenic disinfection by-product, was degraded during the electrospray process by elevating the source temperature. This unexpected finding inspired us to use heating to degrade DCBQs in drinking water. The results show that about 99% of DCBQs in the drinking water were degraded in one minute by heating to 100°C with room light irradiation. Therefore, a conclusion can be drawn that heating enables the degradation of DCBQs in drinking water.

SUBMITTER: Pei J

PROVIDER: S-EPMC6018241 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature

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Mass Spectrometry-Inspired Degradation of Disinfection By-Product, 2,6-Dichloro-1,4-benzoquinone, in Drinking Water by Heating.

Pei Jiying J Zhang Ruiling R Hsu Chengchih C Wang Yinghui Y

Mass spectrometry (Tokyo, Japan) 20180629 1

2,6-Dichloro-1,4-benzoquinone (DCBQ), a highly toxic and carcinogenic disinfection by-product, was degraded during the electrospray process by elevating the source temperature. This unexpected finding inspired us to use heating to degrade DCBQs in drinking water. The results show that about 99% of DCBQs in the drinking water were degraded in one minute by heating to 100°C with room light irradiation. Therefore, a conclusion can be drawn that heating enables the degradation of DCBQs in drinking w ...[more]

PMID: 29977665

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Aspartame-Sweetened Tap Water: Transformation Products and 2,6-Dichloro-1,4-Benzoquinone Formation.

Project description:Aspartame (APM), a dipeptide of aspartic acid (ASP) and phenylalanine (PHE), is a widely used artificial sweetener in beverages. It is unclear whether residual chlorine in tap water can react with APM to form disinfection byproducts (DBPs). Therefore, we investigated the formation of DBPs from the reaction of APM with residual chlorine in authentic tap water. APM and a commercial sweetener (CS) packet containing APM were studied under authentic and simulated tap water conditions. Eight chlorinated products of APM were detected using solid-phase extraction (SPE) and high performance liquid chromatography quadrupole time-of-flight mass spectrometry (HPLC-QTOF-MS). These new chloro-products were tentatively identified based on accurate masses, isotopic patterns of 35,37Cl, and MS/MS spectra. Furthermore, we identified APM as a precursor to 2,6-dichloro-1,4-benzoquinone (DCBQ). DCBQ significantly increased to 2.3-12 ng/L with the addition of APM or CS in tap waters collected from different locations compared to 1.4-1.8 ng/L in the same tap water samples without sweetener. DCBQ and two of the chlorinated transformation products were identified in cold prepared tea containing APM. DCBQ formation was eliminated when the residual chlorine in tap water was reduced by ascorbic acid or boiling prior to the addition of APM or CS. This study found that eight new DBPs and DCBQ were produced by the reactions of residual chlorine with APM and CS. These findings show an unintended exposure source of emerging DBPs via APM sweetened beverages.

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2,3-Dichloro-1,4-hydro-quinone 2,3-dichloro-1,4-benzoquinone monohydrate: a quinhydrone-type 1:1 donor-acceptor [D-A] charge-transfer complex.

Project description:IN THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND (SYSTEMATIC NAME: 2,3-dichloro-benzene-1,4-diol 2,3-dichloro-cyclo-hexa-2,5-diene-1,4-dione monohydrate), C(6)H(4)Cl(2)O(2)·C(6)H(2)Cl(2)O(2)·H(2)O, the 2,3-dichloro-1,4-hydro-quinone donor (D) and the 2,3-dichloro-1,4-benzoquinone acceptor (A) mol-ecules form alternating stacks along [100]. Their mol-ecular planes [maximum deviations for non-H atoms: 0.0133?(14) (D) and 0.0763?(14)?Å (A)] are inclined to one another by 1.45?(3)° and are thus almost parallel. There are ?-? inter-actions involving the D and A mol-ecules, with centroid-centroid distances of 3.5043?(9) and 3.9548?(9)?Å. Inter-molecular O-H?O hydrogen bonds involving the water mol-ecule and the hy-droxy and ketone groups lead to the formation of two-dimensional networks lying parallel to (001). These networks are linked by C-H?O inter-actions, forming a three-dimensional structure.

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2,3-Dichloro-5,6-dicyano-1,4-benzoquinone-catalyzed reactions employing MnO2 as a stoichiometric oxidant.

Project description:Several oxidative reactions can be effected with MnO(2) in the presence of substoichiometric quantities of DDQ. These transformations include oxidative cyclization, deprotection, and dehydrogenation reactions. The use of MnO(2) as a terminal oxidant for DDQ-mediated reactions is attractive based on economical and environmental factors.

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Human Cell Toxicogenomic Analysis of Bromoacetic Acid: A Regulated Drinking Water Disinfection By-product

Project description:In this study we linked the biological end point of genomic DNA damage from our quantitative, comparative disinfection by-product (DBP) database, with toxicogenomic analysis using a Super Array RT2 Profiler™ PCR Array containing primers for 84 genes related to human DNA damage and repair and 84 genes whose expression level is indicative of stress and toxicity.

2009-04-08 | GSE15488 | GEO

2-Amino-6-[(2,6-dichloro-phen-yl)imino]-3-oxocyclo-hexa-1,4-dienecarbaldehyde.

Project description:The title compound, C(13)H(8)Cl(2)N(2)O(2), was obtained by the oxidation of diclofenac {systematic name: 2-[2-(2,6-dichloro-phenyl-amino)-phen-yl]acetic acid}, an anti-inflammatory drug, with hydrogen peroxide catalysed by chlorido[5,10,15,20-tetra-kis-(2,6-dichloro-phen-yl)porphyrinato]manganese(III), using ammonium acetate as co-catalyst. The asymmetric unit contains two crystallographically independent mol-ecules of the title compound (Z' = 2). The close packing of individual mol-ecules is mediated by a series of strong and rather directional N-H?Cl and N-H?O hydrogen bonds, plus weak ?-? [distance between the individual double bonds of symmetry-related imino-quinone rings = 3.7604?(13)?Å] and Cl?O inter-actions [3.0287?(18)?Å].

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Selective oxidation of benzylic and allylic alcohols using Mn(OAc)3/catalytic 2,3-dichloro-5,6-dicyano-1,4-benzoquinone.

Project description:A practical, chemoselective oxidation of alcohols employing catalytic quantities of DDQ as the oxidant and Mn(OAc)(3) as the co-oxidant is described. Electron-rich benzylic alcohols are oxidized efficiently to their corresponding carbonyls, but less electron-rich benzylic alcohols remain unchanged. Allylic alcohols are rapidly oxidized to their corresponding aldehyde or ketone counterparts in high yields. This protocol is operationally simple, employs an inexpensive source of Mn(OAc)(3), has short reaction times, and exhibits a significant chemoselectivity favoring allylic alcohols over benzylic alcohols. This procedure also avoids the use of very large excesses of reagents and sometimes poor reproducibility that characterize previously developed reagents such as MnO(2).

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2,6-Dichloro-benzaldehyde oxime.

Project description:In the title compound, C(7)H(5)Cl(2)NO, there are two mol-ecules in the asymmetric unit. The mol-ecules are essentially identical. Each mol-ecule is connected to a symmetry-related mol-ecule through an inversion center by O-H?N hydrogen bonds, building an R(2) (2)(6) graph-set motif.

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| S-EPMC3588339 | biostudies-literature

1,1'-[4-(2,4-Dichloro-phen-yl)-2,6-di-methyl-1,4-di-hydro-pyridine-3,5-di-yl]diethanone.

Project description:In the title compound, C(17)H(17)Cl(2)NO(2), the central 1,4-dihydro-pyridine ring adopts a flattened-boat conformation. The ethanone substituents of the dihydro-pyridine ring at positions 3 and 5 have synperiplanar (cis) or anti-periplanar (trans) conformations with respect to the adjacent C=C bonds in the dihydro-pyridine ring. The 2,4-dichloro-phenyl ring is almost planar [r.m.s. deviation = 0.0045?(1)?Å] and almost perpendicular [89.27?(3)°] to the mean plane of the dihydro-pyridine ring. In the crystal, an N-H?O hydrogen bond links mol-ecules into a zigzag chain along the ac diagonal. C-H?Cl contacts form centrosymmetric dimers and additional weak C-H?O contacts further consolidate the packing.

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Project description:The asymmetric unit of the title compound, C(5)H(2)Cl(2)N(2)O(2), consists of two crystallographically independent mol-ecules. The pyridine ring in each mol-ecule is essentially planar, with maximum deviations of 0.004?(4) and 0.007?(4)?Å. Short Cl?O [3.09?(3) and 3.13?(4)?Å] and Cl?Cl [3.38?(12)?Å] contacts were observed. No significant inter-molecular inter-actions were observed in the crystal packing.

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