Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species.

Abstract:

:This paper presents accurate predictions of ecologically important properties of nitroaromatic compounds and their derivatives, including vapor pressure, Henry's law constants, water solubility, octanol/water partition coefficients, heats of formation and ionization potentials. The proposed technique of calculations was based on quantum-chemical methods. The relationship between the chemical structure and mentioned physico-chemical parameters of such widespread military produced contaminants as trinitrotoluene and its derivatives was considered. We revealed that the DFT level of theory combined with the COSMO-RS technique is able to predict the studied parameters with an accuracy that results in error bars of less then one logarithmic unit.

journal_name

Chemosphere

journal_title

Chemosphere

authors

Qasim M,Kholod Y,Gorb L,Magers D,Honea P,Leszczynski J

doi

10.1016/j.chemosphere.2007.03.067

subject

Has Abstract

pub_date

2007-10-01 00:00:00

pages

1144-50

issue

7

eissn

0045-6535

issn

1879-1298

pii

S0045-6535(07)00453-5

journal_volume

69

pub_type

杂志文章
  • UV activation of the pi bond in pyridine for efficient pyridine degradation and mineralization by UV/H2O2 treatment.

    abstract::Pyridine and organics containing pyridine rings are widely used but persist in the environment and cause toxic pollution. Due to the attraction of the nitrogen atoms to the electrons in the pi bond, the pyridine ring is difficult to oxidize by oxidant. Here, we propose that ultraviolet (UV) irradiation activates the e...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2020.127208

    authors: Liu T,Ding Y,Liu C,Han J,Wang A

    更新日期:2020-11-01 00:00:00

  • Physiological and antioxidative responses to GO/PANI nanocomposite in intact and demucilaged seeds and young seedlings of Salvia mirzayanii.

    abstract::The current study aimed to investigate the impacts of different concentrations of GO/PANI nanocomposites (25, 50 and 100 mg L-1), in comparison with GO and PANI, on seed germination behaviors, morpho-physiological and biochemical traits in intact (mucilaginous) and demucilaged seeds, and young seedlings of the medicin...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2019.05.268

    authors: Hatami M,Hosseini SM,Ghorbanpour M,Kariman K

    更新日期:2019-10-01 00:00:00

  • Water and phosphorus content affect PAH dissipation in spiked soil planted with mycorrhizal alfalfa and tall fescue.

    abstract::Polycyclic aromatic hydrocarbon (PAH) dissipation efficiency can be increased in the plant rhizosphere, but may be affected by various environmental factors. We investigated the effects of the watering regime and phosphorus concentration on PAH dissipation in the rhizosphere of mycorrhizal plants in a pot experiment. ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2009.08.050

    authors: Zhou XB,Cébron A,Béguiristain T,Leyval C

    更新日期:2009-10-01 00:00:00

  • Behavior of nanoscale titanium dioxide in laboratory wastewater treatment plants according to OECD 303 A.

    abstract::The fate assessment of nanomaterials in municipal sewage treatment plants (STP) is a crucial step for their environmental risk assessment and may be assessed by monitoring full scale STP, dosage to medium scale pilot STP or by laboratory testing. For regulatory purposes preferably standardised test protocols such as t...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2013.11.015

    authors: Gartiser S,Flach F,Nickel C,Stintz M,Damme S,Schaeffer A,Erdinger L,Kuhlbusch TA

    更新日期:2014-06-01 00:00:00

  • Effects of heavy metals on sea urchin embryo development. Part 2. Interactive toxic effects of heavy metals in synthetic mine effluents.

    abstract::Interactive toxic effects between heavy metals were investigated using a sea urchin (Anthocidaris crassispina) bioassay. An effluent from an abandoned mine showed significant inhibitory effects on embryo development as well as producing specific malformations. The effects on the embryos were reproduced by synthetic po...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2005.02.071

    authors: Kobayashi N,Okamura H

    更新日期:2005-12-01 00:00:00

  • Impaired lipid and glucose homeostasis in male mice offspring after combined exposure to low-dose bisphenol A and arsenic during the second half of gestation.

    abstract::In this study, we used a 1H NMR based metabolomics strategy combined with gene expression analysis to determine the combined effects of gestational exposure of mice to BPA (10 μg/kg body weight by subcutaneous injection) and arsenic (10 ppb sodium arsenite in drinking water). Results showed that exposure to either BPA...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2018.07.094

    authors: Wang D,Zhu W,Yan S,Meng Z,Yan J,Teng M,Jia M,Li R,Zhou Z

    更新日期:2018-11-01 00:00:00

  • Molecular study of concentrated copper pollutant with a compost.

    abstract::Humic substance in compost contains various organic functional groups that can sorb metal ions through ionic force. This study used thermal treatment technology to concentrate copper in the heated residues while destroying the humic substance of copper-sorbed kitchen compost. Scanning electron microscopy (SEM) results...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2004.08.046

    authors: Wei YL,Lee YC,Yang YW,Lee JF

    更新日期:2004-12-01 00:00:00

  • Direct target and non-target analysis of urban aerosol sample extracts using atmospheric pressure photoionisation high-resolution mass spectrometry.

    abstract::Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous atmospheric pollutants of high concern for public health. In the atmosphere they undergo oxidation, mainly through reactions with ·OH and NOx to produce nitro- and oxygenated (oxy-) derivatives. In this study, we developed a new method for the detection of particl...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2019.02.151

    authors: Giorio C,Bortolini C,Kourtchev I,Tapparo A,Bogialli S,Kalberer M

    更新日期:2019-06-01 00:00:00

  • Impact of genetic diversity and inbreeding on the life-history of Chironomus midges over consecutive generations.

    abstract::We report results of a multigenerational experiment with Chironomus riparius. Two strains with a high and a low level of genetic variability were exposed to a low, environmentally relevant TBT concentration of 80 μg Sn kg(-1)sedimentdw nominally (time weighted mean, based on measured concentrations: 4.5 μg Sn kg(-1)se...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2012.03.036

    authors: Nowak C,Vogt C,Oehlmann J,Pfenninger M,Schwenk K,Streit B,Oetken M

    更新日期:2012-08-01 00:00:00

  • Influence of mass transfer resistance on overall nitrate removal rate in upflow sludge bed reactors.

    abstract::A kinetic model with intrinsic reaction kinetics and a simplified model with apparent reaction kinetics for denitrification in upflow sludge bed (USB) reactors were proposed. USB-reactor performance data with and without sludge wasting were also obtained for model verification. An independent batch study showed that t...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2006.02.013

    authors: Ting WH,Huang JS

    更新日期:2006-09-01 00:00:00

  • Antifeedant, larvicidal and growth inhibitory effects of ononitol monohydrate isolated from Cassia tora L. against Helicoverpa armigera (Hub.) and Spodoptera litura (Fab.) (Lepidoptera: Noctuidae).

    abstract::Ononitol monohydrate isolated from the ethyl acetate extract of Cassia tora L. using column chromatography was evaluated for its antifeedant, larvicidal and growth inhibitory activities against Helicoverpa armigera and Spodoptera litura at different concentrations of 125, 250, 500 and 1000 ppm. Leaf disc no-choice met...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2012.02.051

    authors: Baskar K,Ignacimuthu S

    更新日期:2012-07-01 00:00:00

  • Sequential biological process for molybdenum extraction from hydrodesulphurization spent catalyst.

    abstract::Spent catalyst bioleaching with Acidithiobacillus ferrooxidans has been widely studied and low Mo leaching has often been reported. This work describes an enhanced extraction of Mo via a two stage sequential process for the bioleaching of hydrodesulphurization spent catalyst containing Molybdenum, Nickel and, Aluminiu...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2016.06.060

    authors: Vyas S,Ting YP

    更新日期:2016-10-01 00:00:00

  • Remediation of metal-contaminated soils with the addition of materials--part I: characterization and viability studies for the selection of non-hazardous waste materials and silicates.

    abstract::Contamination episodes in soils require interventions to attenuate their impact. These actions are often based on the addition of materials to increase contaminant retention in the soil and to dilute the contaminant concentration. Here, non-hazardous wastes (such as sugar foam, fly ash and a material produced by the z...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2011.09.042

    authors: González-Núñez R,Alba MD,Orta MM,Vidal M,Rigol A

    更新日期:2011-11-01 00:00:00

  • Distribution and composition pattern of polycyclic aromatic hydrocarbons in different tissues of sturgeons collected from Iranian coastline of the Caspian Sea.

    abstract::The levels of 16 polycyclic aromatic hydrocarbons (PAHs) were determined in the liver, kidney, gills and muscle tissues of Persian sturgeon (Acipenser persicus; n=16), and Stellate sturgeon (Acipenser stellatus; n=7) collected from coastal waters of the South Caspian Sea from March and April 2011. The distribution and...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2014.09.071

    authors: Mashroofeh A,Bakhtiari AR,Pourkazemi M

    更新日期:2015-02-01 00:00:00

  • Long-term operation of biofilters for biological removal of ammonia.

    abstract::Biological removal of ammonia was investigated using two types of packing materials, compost and sludge in laboratory-scale biofilters (8l reactor volume). The aim of this study is to investigate the potential of unit systems packed with these supports in terms of ammonia emissions treatment. Experimental tests and me...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2004.09.052

    authors: Chen YX,Yin J,Wang KX

    更新日期:2005-02-01 00:00:00

  • Simultaneous adsorption and desorption of cadmium and tetracycline on cinnamon soil.

    abstract::Heavy metals and antibiotics often coexist in agricultural soils and their concentrations are increasing with land application of wastes from concentrated animal feeding operations. This study aims at evaluating interaction of cadmium (Cd) and a widely-used veterinary antibiotic tetracycline (TC) on the basis of their...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2010.04.066

    authors: Wan Y,Bao Y,Zhou Q

    更新日期:2010-08-01 00:00:00

  • Stabilization of arsenic sludge with mechanochemically modified zero valent iron.

    abstract::Modified zero valent iron (ZVI) is obtained from commercial iron powder co-ground with manganese dioxide (MnO2) in intensive mechanical stress. The result indicates that the modified ZVI is very effective in arsenic sludge stabilization with a declination of arsenic leaching contraction from 72.50 mg/L to 0.62 mg/L, m...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2016.10.087

    authors: Liang Y,Min X,Chai L,Wang M,Liyang W,Pan Q,Okido M

    更新日期:2017-02-01 00:00:00

  • A pilot study of oral bioavailability of dioxins and furans from contaminated soils: Impact of differential hepatic enzyme activity and species differences.

    abstract::An in vivo pilot study of the oral bioavailability of polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) in two soils with distinct congener profiles (one dominated by PCDDs, the other by PCDFs) was conducted in rats and juvenile swine. The pilot study revealed potential confounding of...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2007.08.035

    authors: Budinsky RA,Rowlands JC,Casteel S,Fent G,Cushing CA,Newsted J,Giesy JP,Ruby MV,Aylward LL

    更新日期:2008-02-01 00:00:00

  • Bioaccumulation and depuration of anthracene in Penaeus monodon (Fibricius) through food ingestion.

    abstract::Understanding on the bioaccumulation and depuration of PAHs (polycyclic aromatic hydrocarbons) in Penaeus monodon is important in seafood safety because it is one of the most popular seafood consumed worldwide. In this study, we used anthracene as the precursor compound for PAHs accumulation and depuration in the shri...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2011.03.059

    authors: Ong PT,Yong JC,Chin KY,Hii YS

    更新日期:2011-07-01 00:00:00

  • Differential sensitivity of light-harnessing photosynthetic events in wheat and sunflower to exogenously applied ionic and nanoparticulate silver.

    abstract::Potential impacts of inevitable leaks of silver nanoparticles (AgNPs) into environment on human beings need attention. Owing to the vitality of photosynthesis in maintaining life and ecosystem functioning, impacts of exogenously applied nanoparticulate and Ag+ on photosystem (PS)II function, which governs overall phot...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2017.11.122

    authors: Pardha-Saradhi P,Shabnam N,Sharmila P,Ganguli AK,Kim H

    更新日期:2018-03-01 00:00:00

  • Wine wastes as carbon source for biological treatment of acid mine drainage.

    abstract::Possible use of wine wastes containing ethanol as carbon and energy source for sulphate-reducing bacteria (SRB) growth and activity in the treatment of acid mine drainage (AMD) is studied for the first time. The experiments were performed using anaerobic down-flow packed bed reactors in semi-continuous systems. The pe...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2008.12.062

    authors: Costa MC,Santos ES,Barros RJ,Pires C,Martins M

    更新日期:2009-05-01 00:00:00

  • Background levels of non-ortho-substituted (coplanar) polychlorinated biphenyls in human serum of Missouri residents.

    abstract::This study characterizes the levels of polychlorinated biphenyls (PCB) congeners PCB 77, PCB 81, PCB 126, and PCB 169, in a group of 150 men and women with no documented exposure to PCBs. Its purpose is to provide current referent levels of coplanar PCBs in Missouri residents and to compare those levels to levels repo...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/s0045-6535(00)00457-4

    authors: Shadel BN,Evans RG,Roberts D,Clardy S,Jordan-Izaguirre D,Patterson DG Jr,Needham LL

    更新日期:2001-05-01 00:00:00

  • Effects of anions on the kinetics and reactivity of nanoscale Pd/Fe in trichlorobenzene dechlorination.

    abstract::Influences of anionic co-solutes on dechlorination of 1,2,4-trichlorobenzene (124TCB) by the nanoscale Pd/Fe particles were investigated in batch experiments in the presence of an anionic solute such as nitrate, nitrite, perchlorate, phosphate, carbonate, silica, sulfate, sulfite, or sulfide. Based on the extent of in...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2008.07.050

    authors: Lim TT,Zhu BW

    更新日期:2008-11-01 00:00:00

  • Relative bioavailability to laying hens of indicator polychlorobiphenyls present in soil.

    abstract::Transfer of indicator polychlorobiphenyls (PCBs) from soil into hen eggs may occur in hens reared outdoor, which ingest significant amounts of soil. This transfer depends on the bioavailability of the ingested compounds. The impact of soil on the bioavailability of indicator PCBs was assessed by means by a relative bi...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2012.02.041

    authors: Fournier A,Feidt C,Travel A,Bizec BL,Venisseau A,Marchand P,Jondreville C

    更新日期:2012-07-01 00:00:00

  • Alkylphenols in adipose tissues of Italian population.

    abstract::Alkylphenols (APs) and AP ethoxylated compounds (APEs) were screened in human subcutaneous adipose tissue samples from Italy. The samples were collected during bariatric surgery from 16 subjects (three men and 13 women) and a total of seven alkylphenol compounds (APs) was detected. Nonylphenol (NP) was the compound fo...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2010.10.064

    authors: Ferrara F,Ademollo N,Orrù MA,Silvestroni L,Funari E

    更新日期:2011-02-01 00:00:00

  • Performance evaluation of various individual and mixed media for greywater treatment in vertical nature-based systems.

    abstract::Nature-based systems (NBS) are a cost-effective, energy efficient and aesthetically pleasing approach for greywater treatment, but they are space intensive. Vertical NBS overcome this issue but must utilize lightweight media to reduce their construction costs. This study evaluates four common plant growing media: perl...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2019.125564

    authors: Pradhan S,Helal MI,Al-Ghamdi SG,Mackey HR

    更新日期:2020-04-01 00:00:00

  • 4-Bromodiphenyl ether delays pubertal Leydig cell development in rats.

    abstract::Polybrominated diphenyl ethers are a class of brominated flame retardants that are potential endocrine disruptors. 4-Bromodiphenyl ether (BDE-3) is the most abundant photodegradation product of higher polybrominated diphenyl ethers. However, whether BDE-3 affects Leydig cell development during puberty is still unknown...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2018.08.008

    authors: Chen X,Dong Y,Tian E,Xie L,Wang G,Li X,Chen X,Chen Y,Lv Y,Ni C,Fang Y,Zhong Y,Ge RS

    更新日期:2018-11-01 00:00:00

  • Assessment of zooplankton-based eco-sustainable wastewater treatment at laboratory scale.

    abstract::The combination of the filtration capacity of zooplankton (e.g. Daphnia) with the nutrient removal capacity of bacterial/algal biofilm in a zooplankton-containing reactor could provide a natural-based alternative for wastewater treatment. A laboratory-scale zooplankton-based reactor was tested at different HRTs result...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2019.124683

    authors: Pous N,Hidalgo M,Serra T,Colomer J,Colprim J,Salvadó V

    更新日期:2020-01-01 00:00:00

  • Biological activity of soil organic matter mobilized by root exudates.

    abstract::In order to study the biological activity of soil organic matter mobilized by agrarian (Zea mays: cultivars Mytos and Samantha) and forest (Picea abies Karst. and Pinus sylvestris L.) root exudates, two different soils, an Eutric Cambisol (EC) and a Rendzic Leptosol (RL), were considered. Soil organic matter extracts ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/s0045-6535(01)00160-6

    authors: Nardi S,Sessi E,Pizzeghello D,Sturaro A,Rella R,Parvoli G

    更新日期:2002-02-01 00:00:00

  • Role of organic acids on the bioavailability of selenium in soil: A review.

    abstract::Organic Acids (OAs) are important components in the rhizosphere soil and influence Se bioavailability in soil. OAs have a bidirectional contrasting effect on Se bioavailability. Understanding the interaction of OAs with Se is essential to assessing Se bioavailability in soil and clarifying the role of OAs in controlli...

    journal_title:Chemosphere

    pub_type: 杂志文章,评审

    doi:10.1016/j.chemosphere.2017.06.034

    authors: Dinh QT,Li Z,Tran TAT,Wang D,Liang D

    更新日期:2017-10-01 00:00:00