Abstract：
:Quantitative structure-property relationship (QSPR) models which predict hydroxyl radical rate constants (kOH) for a wide range of emerging micropollutants are a cost effective approach to assess the susceptibility of these contaminants to advanced oxidation processes (AOPs). A QSPR model for the prediction of kOH of emerging micropollutants from their physico-chemical properties was developed with special attention to model validation, applicability domain and mechanistic interpretation. In this study, 118 emerging micropollutants including those experimentally determined by the author and data collected from the literature, were randomly divided into the training set (n=89) and validation set (n=29). 951 DRAGON molecular descriptors were calculated for model development. The QSPR model was calibrated by applying forward multiple linear regression to the training set. As a result, 7 DRAGON descriptors were found to be important in predicting the kOH values which related to the electronegativity, polarizability, and double bonds, etc. of the compounds. With outliers identified and removed, the final model fits the training set very well and shows good robustness and internal predictivity. The model was then externally validated with the validation set showing good predictive power. The applicability domain of the model was also assessed using the Williams plot approach. Overall, the developed QSPR model provides a valuable tool for an initial assessment of the susceptibility of micropollutants to AOPs.
journal_name
Chemospherejournal_title
Chemosphereauthors
Jin X,Peldszus S,Huck PMdoi
10.1016/j.chemosphere.2015.05.034subject
Has Abstractpub_date
2015-11-01 00:00:00pages
1-9eissn
0045-6535issn
1879-1298pii
S0045-6535(15)00497-Xjournal_volume
138pub_type
杂志文章相关文献
CHEMOSPHERE文献大全abstract：:The effects of Tween-20, a non-ionic surfactant, and Zn (II) on microbial activity and removal performance for ethylbenzene in a biotrickling filter (BTF) were evaluated. Batch experiments were conducted to evaluate the surfactant and Zn (II) at various concentrations for their toxicity to microorganisms, and results ...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2013.09.109
更新日期：2013-11-01 00:00:00
abstract：:The effect of selected organic and inorganic compounds, present in snow and cloudwater was studied. Photolysis of solutions of nitrate to nitrite was carried out in the laboratory using a UVB light source. The photolysis and other reactions were then modelled. It is shown that formate, formaldehyde, methanesulphonate,...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2007.02.011
更新日期：2007-08-01 00:00:00
abstract：:Due to limited knowledge of graphene nanosheets (GNS) on phyto-biological studies, GNS was sprayed to pepper and eggplants during the seasons 2016 and 2017 at doses 0.1, 0.2 and 0.3 GNS g L-1 to assess their biosafety on leaf ultrastructure and agro-physiological traits. GNS was localized on plastids, cell walls and i...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2019.04.097
更新日期：2019-08-01 00:00:00
abstract：:Stable isotope composition (delta(13)C and delta(15)N) and persistent pollutants, including heavy metals (Hg, Cd, Pb, As, Cu, Zn) and organochlorine compounds (PCBs, HCB and p,p'-DDE), were measured in muscle and liver tissues of wild and farmed bluefin tuna to investigate the changes occurring during the farming peri...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2009.12.041
更新日期：2010-03-01 00:00:00
abstract：:During present investigations, renal toxicity of CdSNPs (cadmium sulphide nanoparticles) (ranged 5-9 nm) was estimated in rat employing specific parameters. Treatment on each alternate day for 45 days with CdSNPs (10 mg/kg b.w.) yielded significant increase in Cd-MT (cadmium metallothionein), lipid peroxidation and H2...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2017.11.011
更新日期：2018-02-01 00:00:00
abstract：:Preparation conditions of Fe-Cu-Ag trimetallic particles were optimized by single-factor and response surface methodology (RSM) batch experiments to obtain high-reactive Fe0-based materials for p-nitrophenol (PNP) removal. Under the optimal conditions (i.e., Fe0 dosage of 34.86 g L-1, theoretical Cu mass loading of 81...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2017.07.038
更新日期：2017-11-01 00:00:00
abstract：:The effect of ethylene diamine tetraacetic acid (EDTA) addition on phosphorus release from biosolids and phosphate precipitates during anaerobic fermentation was investigated. Meanwhile, the impact of EDTA addition on the anaerobic fermentation process was revealed. The results indicate that EDTA addition significantl...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2016.12.113
更新日期：2017-03-01 00:00:00
abstract：:Removal of slop oil, a by-product of oil refining, also obtained in cleaning up of oil tanks and filters is a difficult issue. High content of hydrocarbons (C3-C40) and other organic compounds makes this waste difficult to eliminate from the environment. The purpose of this investigation was to combine bacterial degra...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2020.126203
更新日期：2020-07-01 00:00:00
abstract：:A series of CX-TiO2(Carbon Xerogel- TiO2) composites with a hierarchical porous structure were obtained through the sol-gel method followed by drying and carbonization, and have been applied to treating solubilizing wastewater containing a high concentration of phenanthrene (PHE). The characterizations demonstrated th...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2020.127588
更新日期：2020-12-01 00:00:00
abstract：:Sixteen species of aquatic biota from the lower reach of the Yangtze River including fishes, crabs and shrimps were collected and analyzed for 13 polybrominated diphenyl ethers (PBDEs) congeners. All the PBDEs congeners except BDE-17 were detectable in the samples indicating that the aquatic biota from the lower reach...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2009.01.065
更新日期：2009-05-01 00:00:00
abstract：:The occurrence of 26 antibiotics from three groups of Sulfonamides, Quinolones and Macrolides were investigated in the surface water of Pudong New Area, Shanghai in March (dry season) and June (wet season). As a result, the detection rates of the three groups were 20%, 81% and 56% (n = 10) with the concentration range...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2019.124816
更新日期：2020-01-01 00:00:00
abstract：:Microbially enhanced availability and phytoextraction is a promising technique for phytoremediation of lead (Pb). In this study, Pb resistant strains were isolated and investigated for potential effects on plant growth and Pb phytoextraction. Incubation experiments were carried for inoculated and un-inoculated soil co...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2019.04.093
更新日期：2019-07-01 00:00:00
abstract：:This study investigated four different environmentally relevant microplastic (MP) pollutants which were derived from two facial cleansers, a plastic bag and polyethylene textile fleece. The mean size range of the particles (according to number distribution) was 20-250 μm when measured as a powder and 0.02-200 μm in su...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2018.05.172
更新日期：2018-10-01 00:00:00
abstract：:While surface morphology is the key parameter affecting membrane performance, its exact roles on membrane fouling have not well unveiled. In this study, effects of membrane surface roughness on fouling caused by alginate adhesion were investigated by thermodynamic techniques of the extended Derjaguin-Landau-Verwey-Ove...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2019.05.262
更新日期：2019-10-01 00:00:00
abstract：:Mesotrione is a benzoylcyclohexane-1,3-dione herbicide that inhibits 4-hydroxyphenyl pyruvate dioxygenase in target plants. Although it has been used since 2000, only a limited number of degrading microorganisms have been reported. Mesotrione-degrading bacteria were selected among strains isolated from Brazilian aquat...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2011.12.041
更新日期：2012-03-01 00:00:00
abstract：:Growing evidence suggests that persistent environmental chemicals such as polychlorinated biphenyls may adversely affect human fecundity. The purpose of this study was to evaluate associations between persistent environmental chemicals and semen quality among 501 male partners of couples discontinuing contraception fo...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2014.11.015
更新日期：2015-09-01 00:00:00
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
更新日期：2020-10-01 00:00:00
abstract：:Interaction with aqueous phase dissolved organic matter (DOM) can alter the fate of trace organic contaminants of emerging concern once they enter the water cycle. In order to probe possible DOM binding mechanisms and their consequences for contaminant detection and quantification in natural waters, a set of laborator...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2012.11.059
更新日期：2013-04-01 00:00:00
abstract：:Semi-volatile organic compounds (SVOCs) in indoor environments can partition among the gas phase, airborne particles, settled dust, and available surfaces. The mass transfer parameters of SVOCs, such as the mass transfer coefficient and the partition coefficient, are influenced by indoor environmental factors. Subsequ...
journal_title：Chemosphere
pub_type： 杂志文章,评审
doi：10.1016/j.chemosphere.2017.12.072
更新日期：2018-03-01 00:00:00
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
更新日期：2020-07-01 00:00:00
abstract：:The results of this study provide a measure of the levels of dioxin-like compounds (polychlorinated dibenzo-p-dioxins, polychlorinated dibenzofurans and polychlorinated biphenyls) in pooled blood serum collected throughout Australia in 2003. De-identified samples selected from surplus pathology samples were stratified...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2006.05.146
更新日期：2007-04-01 00:00:00
abstract：:Recently, polyaniline (PANI) has received widespread attention for the free volume, optical transmittance and electrical conductivity. In this study, a chemical vapor deposition method was developed to synthesize the conductive PANI-clay composite catalyzed by Fe(III)-saturated attapulgite (Fe(III)-ATTP). The reaction...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2018.01.050
更新日期：2018-04-01 00:00:00
abstract：:Atmospheric mercury was monitored from January 1997 through the end of December 1999 in eight sampling locations in Connecticut. Four sampling locations were chosen along the shores of Long Island Sound and four were chosen in interior sections of Connecticut. Sampling locations were chosen to represent both rural and...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/s0045-6535(01)00011-x
更新日期：2001-11-01 00:00:00
abstract：:The role of iron in surface-mediated formation of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) from 2-chlorophenol (2-MCP) was investigated over the temperature range of 200-550°C under oxidative conditions. In order to compare and contrast with previous work on copper and ferric oxide-mediated pyroly...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2012.03.060
更新日期：2012-07-01 00:00:00
abstract：:Freshwater mussels, Anodonta cygnea L., were collected in a lowly polluted area in north-eastern France, and exposed during 28 days at three sites up and downstream of a chlorine bleached pulp and paper mill effluent Water, sediment and mussel samples were collected at regular intervals and analyzed for halogenated or...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/0045-6535(95)00364-9
更新日期：1996-02-01 00:00:00
abstract：:TBBPA and HBCDs are the two classes of flame retardants that are still allowed for use by the European Commission. In May 2013, HBCDs were listed as Persistent Organic Pollutants under the Stockholm Convention, and they were banned with an exemption on EPS/XPS for cavity wall insulation. This study describes the devel...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2017.08.020
更新日期：2017-11-01 00:00:00
abstract：:Municipal wastewater treatment plant (WWTP) effluents represent an important contamination source of antibiotic resistance, threatening the ecological safety of receiving environments. In this study, the release of antibiotic resistance to sulfonamides and tetracyclines in the effluents of ten WWTPs in China was inves...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2017.01.041
更新日期：2017-04-01 00:00:00
abstract：:Given the millions of coal-fired power stations worldwide and the generalization of co-firing technologies in the near future, the aqueous extraction experiments were taken to study the effects of oxides on Cr mobility in ashes through SiO2-Al2O3-Fe2O3-CaO system. The results identify that both the component and the s...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2020.127112
更新日期：2020-10-01 00:00:00
abstract：:An efficient and inexpensive catalyst for oxygen reduction reaction (ORR), polyaniline (PANI) and β-MnO2 nanocomposites (PANI/β-MnO2), was developed for air-cathode microbial fuel cells (MFCs). The PANI/β-MnO2, β-MnO2, PANI and β-MnO2 mixture modified graphite felt electrodes were fabricated as air-cathodes in double-...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/j.chemosphere.2018.01.058
更新日期：2018-05-01 00:00:00
abstract：:A series of aromatic heterocyclic and hydrocarbon compounds were tested for toxicity and biotransformation potential against two contrasting lux-marked whole-cell microbial biosensors. Toxicity was determined by inhibition of light output of a Pseudomonas fluorescens construct that expresses lux constitutively. Biotra...
journal_title：Chemosphere
pub_type： 杂志文章
doi：10.1016/s0045-6535(00)00178-8
更新日期：2001-03-01 00:00:00
