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
Chemospherejournal_title
Chemosphereauthors
Qasim M,Kholod Y,Gorb L,Magers D,Honea P,Leszczynski Jdoi
10.1016/j.chemosphere.2007.03.067subject
Has Abstractpub_date
2007-10-01 00:00:00pages
1144-50issue
7eissn
0045-6535issn
1879-1298pii
S0045-6535(07)00453-5journal_volume
69pub_type
杂志文章相关文献
CHEMOSPHERE文献大全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
更新日期:2020-11-01 00:00:00
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
更新日期:2019-10-01 00:00:00
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
更新日期:2009-10-01 00:00:00
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
更新日期:2014-06-01 00:00:00
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
更新日期:2005-12-01 00:00:00
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
更新日期:2018-11-01 00:00:00
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
更新日期:2004-12-01 00:00:00
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
更新日期:2019-06-01 00:00:00
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
更新日期:2012-08-01 00:00:00
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
更新日期:2006-09-01 00:00:00
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
更新日期:2012-07-01 00:00:00
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
更新日期:2016-10-01 00:00:00
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
更新日期:2011-11-01 00:00:00
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
更新日期:2015-02-01 00:00:00
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
更新日期:2005-02-01 00:00:00
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
更新日期:2010-08-01 00:00:00
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
更新日期:2017-02-01 00:00:00
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
更新日期:2008-02-01 00:00:00
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
更新日期:2011-07-01 00:00:00
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
更新日期:2018-03-01 00:00:00
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
更新日期:2009-05-01 00:00:00
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
更新日期:2001-05-01 00:00:00
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
更新日期:2008-11-01 00:00:00
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
更新日期:2012-07-01 00:00:00
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
更新日期:2011-02-01 00:00:00
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
更新日期:2020-04-01 00:00:00
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
更新日期:2018-11-01 00:00:00
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
更新日期:2020-01-01 00:00:00
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
更新日期:2002-02-01 00:00:00
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
更新日期:2017-10-01 00:00:00