Mechanism and kinetics studies of the atmospheric oxidation of p,p'-Dicofol by OH and NO3 radicals.

Abstract:

:As an effective organochlorine pesticide, Dicofol has been extensively applied in more than 30 countries for protecting over 60 different crops. Considering its large consumption and potential adverse effect on human health (endocrine disrupting and carcinogenicity), the fate of Dicofol sprayed into the air is of public concern. In this study, we conducted a comprehensive study on the reaction mechanisms of p,p'-Dicofol with OH and NO3 radicals using DFT method. Comparing the abstrations by OH and NO3 radical, OH and NO3 radical addition reactions are predominant due to the lower potential barriers and stronger heat release. The phenolic substances (P1P5), epoxides (P11 and P15), dialdehyde (P13) and other species (P8, P9, P10 and P14) are generated by OH additions and their subsequent reactions while OH abstraction reactions produce DCBP, P7 and chlorphenyl radical. Particularly, NO3 additions and their subsequent reactions yield dialdehydes (P16 and P17) and 2,8-DCDD, which is the first report of the generation of dioxin from atmospheric oxidation of p,p'-Dicofol. Additionally, based on the structure optimization and energy calculation, rate constants and Arrhenius formulas of the elementary reactions of p,p'-Dicofol with OH and NO3 radicals were obtained over the temperature range of 280-380 K and at 1 atm. The rate constants for the reactions of p,p'-Dicofol with OH and NO3 radicals are 1.51 × 10-12 and 8.88 × 10-14 cm3 molecule-1 s-1, respectively. The lifetime (τTotal) of p,p'-Dicofol determined by the reactions of OH and NO3 radical is 5.86 h, indicating a potential long-range transport in the atmosphere.

journal_name

Chemosphere

journal_title

Chemosphere

authors

Dang J,Tian S,Zhang Q

doi

10.1016/j.chemosphere.2018.12.048

subject

Has Abstract

pub_date

2019-03-01 00:00:00

pages

645-654

eissn

0045-6535

issn

1879-1298

pii

S0045-6535(18)32370-1

journal_volume

219

pub_type

杂志文章
  • Computational study of binding affinity to nuclear receptors for some cosmetic ingredients.

    abstract::We studied the ingredients of cosmetic products as potential endocrine disruptors (ED) by in silico methods (docking). The structures of 14 human nuclear receptors have been retrieved from the protein data bank (PDB). We only considered the mechanism linked with direct binding to nuclear receptors with well-defined cr...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2015.04.075

    authors: Plošnik A,Vračko M,Mavri J

    更新日期:2015-09-01 00:00:00

  • NLRP3 inflammasome-mediated endothelial cells pyroptosis is involved in decabromodiphenyl ethane-induced vascular endothelial injury.

    abstract::Decabromodiphenyl ethane (DBDPE) is a novel environmental pollutant that has attracted growing attention. Previous studies have indicated that DBDPE could induce vascular endothelial injury and cardiovascular damage, but the underlying mechanisms are not well understood. This study was designed to examine the mechanis...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2020.128867

    authors: Zheng D,Shi Z,Yang M,Liang B,Zhou X,Jing L,Sun Z

    更新日期:2021-03-01 00:00:00

  • Candle soot derived carbon nanoparticles: Assessment of physico-chemical properties, cytotoxicity and genotoxicity.

    abstract::In this study, an evaluation of physico-chemical properties, cytotoxicity and genotoxicity of candle soot derived carbon nanoparticles (CNPs) was carried out. Several physico-chemical characterizations including scanning electron microscopy, transmission electron microscope, Brunauer-Emmet-Teller surface area and pore...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2018.09.112

    authors: Singh S,Singh D,Singh SP,Pandey AK

    更新日期:2019-01-01 00:00:00

  • Potential for leaching of heavy metals in open-burning bottom ash and soil from a non-engineered solid waste landfill.

    abstract::Bottom ash from open-burning of municipal waste practised in developing countries poses a risk of heavy metal leaching into groundwater. Compared to incineration ash, there is limited information on heavy metal leaching from open-burning ash and soil from non-engineered landfills. Batch and column experiments were con...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2015.12.102

    authors: Gwenzi W,Gora D,Chaukura N,Tauro T

    更新日期:2016-03-01 00:00:00

  • Development of an integral strategy for non-target and target analysis of site-specific potential contaminants in surface water: A case study of Dianshan Lake, China.

    abstract::Surface water contains a large number of potential pollutants and their transformation products, which cannot be discovered by normal target analysis alone. To detect site-specific and unknown contaminants in the environment, we established an integral analytical strategy based on liquid chromatography-high resolution...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2019.125367

    authors: Meng D,Fan DL,Gu W,Wang Z,Chen YJ,Bu HZ,Liu JN

    更新日期:2020-03-01 00:00:00

  • Deriving criteria to select arthropod species for laboratory tests to assess the ecological risks from cultivating arthropod-resistant genetically engineered crops.

    abstract:UNLABELLED:Arthropods form a major part of the biodiversity in agricultural landscapes. Many species are valued because they provide ecosystem services, including biological control, pollination and decomposition, or because they are of conservation interest. Some arthropods reduce crop yield and quality, and conventio...

    journal_title:Chemosphere

    pub_type: 杂志文章,评审

    doi:10.1016/j.chemosphere.2012.09.035

    authors: Romeis J,Raybould A,Bigler F,Candolfi MP,Hellmich RL,Huesing JE,Shelton AM

    更新日期:2013-01-01 00:00:00

  • Effect of modified Fenton treatment on the thermal behavior of contaminated harbor sediments.

    abstract::This study presents the results of experimental Fenton-like treatments conducted on marine sediment slurries (2g sediment vs. 20 ml liquid). The sediment was collected in a harbor situated in a high density industrial area, characterized by a great hydrocarbon C>12 and PAHs contamination. The investigated parameters w...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2007.11.034

    authors: Mecozzi R,Palma LD,Filippis PD

    更新日期:2008-03-01 00:00:00

  • Maternal exposure to brominated flame retardants and infant Apgar scores.

    abstract::Brominated flame retardants (BFRs) and other persistent organic pollutants have been associated with adverse health outcomes in humans and may be particularly toxic to the developing fetus. We investigated the association between in utero polybrominated biphenyl (PBB) and polychlorinated biphenyl (PCB) exposures and i...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2014.08.007

    authors: Terrell ML,Hartnett KP,Lim H,Wirth J,Marcus M

    更新日期:2015-01-01 00:00:00

  • Lipid extraction from blood and biological samples and concentrations of dioxin-like compounds.

    abstract::The extraction of lipid from human blood and other biological materials in the determination of dioxin-like and organochlorine compounds has been studies using different amounts of extracting solvent. When large volumes of ethanol-hexane are used to extract small blood samples, the total lipid extracted is incomplete ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/s0045-6535(97)00402-5

    authors: Ryan JJ,Mills P

    更新日期:1997-03-01 00:00:00

  • Assessment of human health risk of dioxins in Japan.

    abstract::The human health risk of dioxins was evaluated for four Japanese receptor groups: the general population, local residents living near a municipal solid waste incinerator, heavy fish consumers, and their infants and fetuses. In describing the risk for these groups, four endpoints, namely, cancer, reproductive dysfuncti...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/s0045-6535(99)00253-2

    authors: Yoshida K,Ikeda S,Nakanishi J

    更新日期:2000-01-01 00:00:00

  • Characterizing the distribution of selected PBDEs in soil, moss and reindeer dung at Ny-Ålesund of the Arctic.

    abstract::Distribution of 12 selected polybrominated diphenyl ethers (PBDEs) was characterized in soil, moss and reindeer dung samples collected simultaneously at Ny-Ålesund of the Arctic. The average PBDE concentrations were 42 pg/g (dry weight) in soil, 122 pg/g in moss and 72 pg/g in reindeer dung. Significant log/log-linear...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2015.04.030

    authors: Wang Z,Na G,Ma X,Ge L,Lin Z,Yao Z

    更新日期:2015-10-01 00:00:00

  • Bioconcentration and metabolism of ketoconazole and effects on multi-biomarkers in crucian carp (Carassius auratus).

    abstract::The tissue distribution, bioconcentration, metabolism and biological effects of the antifungal medication ketoconazole were investigated in fish, crucian carp (Carassius auratus) were exposed to a series of nominal concentrations (0.2, 2 and 20 μg/L) for 14 days. The ultra-high performance liquid chromatography tandem...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2016.02.033

    authors: Liu J,Lu G,Yang H,Yan Z,Wang Y,Wang P

    更新日期:2016-05-01 00:00:00

  • Accumulation of hydroxylated polychlorinated biphenyls (OH-PCBs) and implications for PCBs metabolic capacities in three porpoise species.

    abstract::The present study investigated polychlorinated biphenyls (PCBs) and hydroxylated metabolites of PCBs (OH-PCBs) in blood from three porpoise species: finless porpoises (Neophocaena phocaenoides), harbor porpoises (Phocoena phocoena), and Dall's porpoises (Phocoenoides dalli). The porpoises were found stranded or were b...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2013.04.024

    authors: Ochiai M,Nomiyama K,Isobe T,Mizukawa H,Yamada TK,Tajima Y,Matsuishi T,Amano M,Tanabe S

    更新日期:2013-08-01 00:00:00

  • Dendrochemical patterns of calcium, zinc, and potassium related to internal factors detected by energy dispersive X-ray fluorescence (EDXRF).

    abstract::Energy dispersive X-ray fluorescence (EDXRF) provides highly sensitive and precise spatial resolution of cation content in individual annual growth rings in trees. The sensitivity and precision have prompted successful applications to forensic dendrochemistry and the timing of environmental releases of contaminants. T...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2013.08.017

    authors: Smith KT,Balouet JC,Shortle WC,Chalot M,Beaujard F,Grudd H,Vroblesky DA,Burken JG

    更新日期:2014-01-01 00:00:00

  • "Novel" brominated flame retardants in Belgian and UK indoor dust: implications for human exposure.

    abstract::Concentrations of several "novel" brominated flame retardants (NBFRs) are reported in indoor dust samples from Belgian houses (n=39) and offices (n=6) and from day-care centers and schools in the West Midlands of the UK (n=36). Using a GC-ECNI/MS method, the following NBFRs were quantified: decabromodiphenyl ethane (D...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2011.02.078

    authors: Ali N,Harrad S,Goosey E,Neels H,Covaci A

    更新日期:2011-05-01 00:00:00

  • Biomonitoring of polycyclic aromatic hydrocarbons exposure in small groups of residents in Brisbane, Australia and Hanoi, Vietnam, and those travelling between the two cities.

    abstract::Exposure to polycyclic aromatic hydrocarbons (PAHs) has been associated with adverse health outcomes. Concentrations of urinary PAH metabolites (OH-PAHs) provide an integrated measure of human exposure to PAHs but measurement of urinary OH-PAHs has not been done in Australia and rarely in Vietnam, where air pollution ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2015.07.004

    authors: Thai PK,Li Z,Sjödin A,Fox A,Diep NB,Binh TT,Mueller JF

    更新日期:2015-11-01 00:00:00

  • Linking sedimentary total organic carbon to 210Pbex chronology from Changshou Lake in the Three Gorges Reservoir Region, China.

    abstract::The influences of total organic carbon (TOC) and total nitrogen (TN) on Lead-210 (210Pb) dating have recently been of increasing concern in lacustrine research. Sediment core from Changshou Lake in the Longxi catchment was investigated for influence of TOC on 210Pb dating. Lead-210 excess (210Pbex), Cesium-137 (137Cs)...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2017.01.060

    authors: Anjum R,Gao J,Tang Q,He X,Zhang X,Long Y,Shi Z,Wang M

    更新日期:2017-05-01 00:00:00

  • Recovery of high purity sulfuric acid from the waste acid in toluene nitration process by rectification.

    abstract::Waste sulfuric acid is a byproduct generated from numerous industrial chemical processes. It is essential to remove the impurities and recover the sulfuric acid from the waste acid. In this study the rectification method was introduced to recover high purity sulfuric acid from the waste acid generated in toluene nitra...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2012.09.043

    authors: Song K,Meng Q,Shu F,Ye Z

    更新日期:2013-01-01 00:00:00

  • Vitamin and thyroid status in arctic grayling (Thymallus arcticus) exposed to doses of 3,3',4,4'-tetrachlorobiphenyl that induce the phase I enzyme system.

    abstract::Induction of phase I biotransformation enzymes is recognized as a hallmark response in fish exposed to coplanar PCBs. Depletions of vitamins A and E and disrupted thyroid hormone and glandular structure secondary to this induction have not yet been examined in an arctic fish species. Arctic grayling were exposed to a ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/s0045-6535(00)00577-4

    authors: Palace VP,Allen-Gil SM,Brown SB,Evans RE,Metner DA,Landers DH,Curtis LR,Klaverkamp JF,Baron CL,Lockhart WL

    更新日期:2001-10-01 00:00:00

  • Total suspended particulate (TSP), polychlorinated dibenzodioxin (PCDD) and polychlorinated dibenzofuran (PCDF) emissions from medical waste incinerators in Antioquia, Colombia.

    abstract::Results of a preliminary survey of particulate and dioxin emissions in combustion gases from hospital waste incinerators in Antioquia-Colombia are presented. Base line data of total suspended particulate (TSP) and polychlorinated dibenzodioxin and dibenzofuran (PCDD/PCDF) emissions in incinerators from health care ins...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2007.03.079

    authors: Hoyos A,Cobo M,Aristizábal B,Córdoba F,Montes de Correa C

    更新日期:2008-08-01 00:00:00

  • Competitive adsorption characteristics of Co2+, Ni2+, and Cr3+ by IRN-77 cation exchange resin in synthesized wastewater.

    abstract::Adsorption properties of Co2+, Ni2+, and Cr3+ on an Amberlite IRN-77 cation exchange resin were investigated in batch systems. Levels of adsorption rapidly approached an equilibrium state within 1 h. The adsorption characteristics of each metal onto the resin were accurately represented by Langmuir isotherms. Co2+ and...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2004.02.004

    authors: Kang SY,Lee JU,Moon SH,Kim KW

    更新日期:2004-07-01 00:00:00

  • Mediation of rhodamine B photodegradation by biochar.

    abstract::Significant degradation of organic contaminants in biochar sorption systems has recently been reported, demonstrating a promising potential application of biochar in pollution control. We hypothesized that the degradation of organic chemicals by biochar may be further enhanced under irradiation by UV light due to the ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2020.127082

    authors: Wu D,Li F,Chen Q,Wu M,Duan W,Zhao Q,Pan B,Xing B

    更新日期:2020-10-01 00:00:00

  • Effects of water matrix on virus inactivation using common virucidal techniques for condensate urine disinfection.

    abstract::Three common virucidal techniques (chlorine, UV and UV/TiO2) were applied to inactivate virus (MS2 and Phi X174) in condensate water after the evaporation of source-separated urine for reclaimed water. The inactivation efficiencies were compared with the results of previous studies, with the emphasis on the analysis o...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2015.04.083

    authors: Zuo X,Chu X,Hu J

    更新日期:2015-10-01 00:00:00

  • The roles of Brønsted acidity in low-temperature catalytic oxidation of NO over acidic zeolites with H2O2.

    abstract::In this study, low-temperature catalytic NO oxidation with H2O2 over Na- and H-exchanged Y and ZSM-5 zeolites was investigated at 140 °C which is the average exhaust temperature of coal-fired power plant. Fast catalytic NO oxidation rates were observed over H-zeolites, and catalytic activity was proportional to the am...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2020.126561

    authors: Cui R,Ma S,Yang B,Li S,Li J,Pei T,Wang J,Sun S,Mi C

    更新日期:2020-07-01 00:00:00

  • Partitioning of dioxins, dibenzofurans, and coplanar PCBS in blood, milk, adipose tissue, placenta and cord blood from five American women.

    abstract::Partitioning of dioxins, dibenzofurans and the dioxin-like coplanar PCBs was determined by congener-specific high resolution gc-ms analysis of compounds in 6 tissue samples each from 5 women. Samples were whole blood obtained prior to delivery; maternal adipose tissue, cord blood and placenta obtained during cesarean ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/s0045-6535(98)00247-1

    authors: Schecter A,Kassis I,Päpke O

    更新日期:1998-10-01 00:00:00

  • Evidence for the widespread occurrence of short- and medium-chain chlorinated paraffins in fish collected from the Rhône River basin (France).

    abstract::Chlorinated paraffins (CPs) are high-volume chemicals used in numerous industrial applications. Their quantitative analysis is extremely challenging and this work presents the optimization of an analytical method based on gas chromatography hyphenated with electron capture negative ionization time-of-flight high-resol...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2019.02.069

    authors: Labadie P,Blasi C,Le Menach K,Geneste E,Babut M,Perceval O,Budzinski H

    更新日期:2019-05-01 00:00:00

  • Behavior of PAHs during cold storage of historically contaminated soil samples.

    abstract::The stability of historically polycyclic aromatic hydrocarbon (PAH)-contaminated soils during cold storage was investigated. Samples from two former manufactured gas plants exhibited quantitative recoveries of PAHs over the whole period of sample holding at 4 degrees C in the dark (8-10 months), whereas significant lo...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/s0045-6535(02)00497-6

    authors: Rost H,Loibner AP,Hasinger M,Braun R,Szolar OH

    更新日期:2002-12-01 00:00:00

  • Effect of neonicotinoid dinotefuran on root exudates of Brassica rapa var. chinensis.

    abstract::Root exudates are released by plant roots and are important carrier substances for material exchange and information transmission among plants and the rhizosphere. In the present study, the effect of dinotefuran on root exudates of Chinese cabbage (Brassica rapa var. chinensis) was investigated. The physiological acti...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2020.129020

    authors: Li X,Zhang M,Li Y,Yu X,Nie J

    更新日期:2021-03-01 00:00:00

  • Removal of sulfadiazine and ciprofloxacin by clays and manganese oxides: Coupled sorption-oxidation kinetic model.

    abstract::Sorption onto clays (montmorillonite and kaolinite), oxidation and sorption by manganese oxides (synthesized MnO and natural MnO), and coupled sorption-oxidation experiments were conducted for the removal of antibiotics sulfadiazine (SDZ) and ciprofloxacin (CIP) at pH 5 and 8. Individual sorption and oxidation modelli...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2020.126251

    authors: Septian A,Shin WS

    更新日期:2020-07-01 00:00:00

  • Biochemical characterization of a multiple heavy metal, pesticides and phenol resistant Pseudomonas fluorescens strain.

    abstract::Pseudomonas fluorescens SM1 isolate was found to be resistant to some major water pollutants namely Cd2+, Cr6+, Cu2+, Ni2+, Pb2+, BHC, 2,4-D, mancozeb and phenols up to a concentration four times to the normal levels occurring in the highly pollulated regions. Curing experiment brought about the loss of one or more re...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2007.11.023

    authors: Wasi S,Jeelani G,Ahmad M

    更新日期:2008-04-01 00:00:00