3D-QSAR for binding constants of β-cyclodextrin host-guest complexes by utilising spectrophores as molecular descriptors.

Abstract:

:The increasing use of cyclodextrins (CDs) as host-molecules for host-guest complexes and their remediation application in environmental science requires to establish easily accessible models of "quantitative structure-activity relationships" (QSARs) to predict the binding constants. A new open-source molecular descriptor, so called spectrophores, was utilised to build 3D-QSAR models which have R2 of 0.95 and RMSE of 0.20.

journal_name

Chemosphere

journal_title

Chemosphere

authors

Jeschke S,Cole IS

doi

10.1016/j.chemosphere.2019.03.020

subject

Has Abstract

pub_date

2019-06-01 00:00:00

pages

135-138

eissn

0045-6535

issn

1879-1298

pii

S0045-6535(19)30453-9

journal_volume

225

pub_type

杂志文章
  • Comparison of peak integration methods for the determination of enantiomeric fraction in environmental samples.

    abstract::Enantiomeric fractions (EFs) are used extensively in environmental pollutant research because of the insights on biochemical weathering available from quantifying enantiomeric composition. While this analysis is powerful, it can also be subject to significant error, depending on how chromatographic peaks are integrate...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2009.01.041

    authors: Asher BJ,D'Agostino LA,Way JD,Wong CS,Harynuk JJ

    更新日期:2009-05-01 00:00:00

  • Extension of a biotic ligand model for predicting the toxicity of metalloid selenate to wheat: The effects of pH, phosphate and sulphate.

    abstract::It has not been well understood that the influences of pH and accompanying anions on the toxicity of selenate (Se(VI)). The influences of pH and major anions on Se(VI) toxicity to wheat root elongation were determined and modeled based on the biotic ligand model (BLM) and free ion activity model (FIAM) concepts. Resul...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2020.128424

    authors: Wang F,Wang X,Chen Q,Song N

    更新日期:2021-02-01 00:00:00

  • Bioaccumulation and critical body residue of PAHs in the amphipod, Diporeia spp: additional evidence to support toxicity additivity for PAH mixtures.

    abstract::Polycyclic aromatic hydrocarbons (PAHs) are considered to act additively when exposed as congener mixtures. Additive internal concentrations at the site of toxic action is the basis for recent efforts to establish a sum PAH guideline for sediment-associated PAH toxicity. This study determined the toxicity of several P...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/S0045-6535(02)00863-9

    authors: Landrum PF,Lotufo GR,Gossiaux DC,Gedeon ML,Lee JH

    更新日期:2003-05-01 00:00:00

  • The weight method: a new screening method for estimating pesticide deposition from knapsack sprayers in developing countries.

    abstract::Investigations of occupational and environmental risk caused by the use of agrochemicals have received considerable interest over the last decades. And yet, in developing countries, the lack of staff and analytical equipment as well the costs of chemical analyses make it difficult, if not impossible, to monitor pestic...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2010.11.058

    authors: García-Santos G,Scheiben D,Binder CR

    更新日期:2011-03-01 00:00:00

  • Determining the distribution of triclosan and methyl triclosan in estuarine settings.

    abstract::We have developed a method for the analysis of two sewage-derived contaminants: triclosan (TCS), an antibacterial agent, and methyl triclosan (MTCS), a TCS metabolite. For solid samples (4 g), extraction and cleanup were integrated into the same step using pressurized liquid extraction (PLE) with in-cell-clean-up (1g ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2013.09.101

    authors: Pintado-Herrera MG,González-Mazo E,Lara-Martín PA

    更新日期:2014-01-01 00:00:00

  • Combined scanning electron microscopy and image analysis to investigate airborne submicron particles: a comparison between personal samplers.

    abstract::The main objectives of this study were: (i) to compare commonly used personal samplers and verify their collection efficiency with regards to submicron particles; (ii) to investigate how the submicron particles deposit onto the filter surface in order to assess the homogeneity of the deposition; (iii) to estimate the ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2009.03.065

    authors: Zamengo L,Barbiero N,Gregio M,Orrù G

    更新日期:2009-07-01 00:00:00

  • Dissipation kinetics and residues of florasulam and tribenuron-methyl in wheat ecosystem.

    abstract::The dissipation kinetics and residual levels of florasulam and tribenuron-methyl in wheat field ecosystem were determined using a quick, easy, cheap, efficient, rugged and safe method (QuEChERS) with rapid resolution liquid chromatography tandem mass spectrometry (RRLC-MS/MS). The average recoveries of florasulam and ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2014.09.016

    authors: Dong B,Qian W,Hu J

    更新日期:2015-02-01 00:00:00

  • Alleviating CTAC and Flu combined pollution damage in Chlorella vulgaris by exogenous nitric oxide.

    abstract::This study investigates the effect of sodium nitroprussiate (SNP), an exogenous NO-donor, on the joint toxicity of binary mixtures of cetyltrimethylammonium chloride (CTAC) and fluoranthene (Flu) (CTAC/Flu), which are representatives for surfactants and polycyclic aromatic hydrocarbons (PAHs) respectively, in a unicel...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2013.07.012

    authors: Li Q,Liang Z,Ge F,Xu Y,Yang L,Zeng H

    更新日期:2014-02-01 00:00:00

  • Diethylhexyl phthalate removal in full scale activated sludge plants: Effect of operational parameters.

    abstract::Removal of emerging contaminants (ECs) is a serious concern in wastewater industry especially for public acceptance of reclaimed water. Diethylhexyl phthalate (DEHP) is one of the ubiquitous and detectable plasticizers in municipal wastewater across the globe. Water Framework Directive (2000/60/EC) has prioritized it ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2019.06.130

    authors: Gani KM,Bux F,Kazmi AA

    更新日期:2019-11-01 00:00:00

  • Comparative toxicity of chlorpyrifos: Sublethal effects on enzyme activities and histopathology of Mugil cephalus and Chanos chanos.

    abstract::Ecotoxicological data and potential impact of chlorpyrifos (CPF) in the region are scarce for prescribing safety limits. Therefore, toxicity and sublethal impact of CPF on fish fingerlings of Mugil cephalus (3.0 ± 1.2 cm) and Chanos chanos (3.0 ± 1.5 cm) were studied. Acute and chronic toxicity tests were conducted by...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2018.07.137

    authors: Marigoudar SR,Nagarjuna A,Karthikeyan P,Mohan D,Sharma KV

    更新日期:2018-11-01 00:00:00

  • 7Be spatial and temporal pattern in southwest of Europe (Spain): Evaluation of a predictive model.

    abstract::This study presents a comprehensive statistical analysis of the cosmogenic radioisotope 7Be measured in surface air in ten stations over Spain for a 9 years period (from January 2006 to December 2014). Besides the analysis of 7Be seasonal and inter-annual variability, 7Be frequency distributions and its correlations w...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2018.04.099

    authors: Chham E,Piñero-García F,Brattich E,El Bardouni T,Ferro-García MA

    更新日期:2018-08-01 00:00:00

  • Determination of benzene, toluene, ethylbenzene, xylenes in water at sub-ng l-1 levels by solid-phase microextraction coupled to cryo-trap gas chromatography-mass spectrometry.

    abstract::A trace analytical method of benzene, toluene, ethylbenzene and xylenes (BTEX) in water has been developed by using headspace solid-phase microextraction (HS-SPME) coupled to cryo-trap gas chromatography-mass spectrometry (GC-MS). The chromatographic peak shape for BTEX was improved by using cryo-trap equipment. The H...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2007.05.004

    authors: Lee MR,Chang CM,Dou J

    更新日期:2007-11-01 00:00:00

  • Insights into mechanisms of UV/ferrate oxidation for degradation of phenolic pollutants: Role of superoxide radicals.

    abstract::In this study, the performances and mechanisms of UV/ferrate(VI) oxidation were investigated comprehensively using 2,4-dichlorophenol (2,4-DCP) as a probe compound. UV/ferrate(VI) oxidation could efficiently degrade 2,4-DCP and its oxidation ability outperformed conventional UV-based advanced oxidation processes. More...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2019.125490

    authors: Wu S,Liu H,Lin Y,Yang C,Lou W,Sun J,Du C,Zhang D,Nie L,Yin K,Zhong Y

    更新日期:2020-04-01 00:00:00

  • Ammonium haloacetates - An alternative to glyphosate?

    abstract::This study shows the design, synthesis and evaluation of eco(phyto)toxic and herbicidal activities of quaternary ammonium salts (QASs), derived from haloacetic acids, in context of the search for safer alternatives to the commonly used herbicide, N-(phosphonomethyl)glycine (glyphosate). The structure of the investigat...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2017.12.055

    authors: Turek M,Biczak R,Pawłowska B,Różycka-Sokołowska E,Marciniak B,Deska M,Skalik J,Bałczewski P

    更新日期:2018-03-01 00:00:00

  • Interpretation of heavy metal data from mussel by use of multivariate classification techniques.

    abstract::Different strategies of multivariate analysis of metals concentrations (Mn, Fe, Ni, V, Co, Cu, Cd, Hg, Pb, Na, K) in mussel samples from different spanish markets are used to interpret a data base and identify differences between species and origin of the samples. Principal Component Analysis and Potential curves are ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/s0045-6535(98)00365-8

    authors: Machado Mesa L,Peña Méndez E,Sánchez Sánchez M,García Montelongo F

    更新日期:1999-02-01 00:00:00

  • Bioaccumulation of mercury in the pelagic food chain of the Lake Baikal.

    abstract::Mercury (Hg) concentrations were analyzed in the livers of Baikal seals and in plankton, zoobenthos and fish which constitute food items for the seals. Concentrations of Hg in the liver of Baikal seals were up to two orders of magnitude lower than those in seals inhabiting other lakes. The low levels of Hg are due to ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2009.12.070

    authors: Ciesielski T,Pastukhov MV,Szefer P,Jenssen BM

    更新日期:2010-03-01 00:00:00

  • Sources of formaldehyde and their contributions to photochemical O3 formation at an urban site in the Pearl River Delta, southern China.

    abstract::Two models (the Positive Matrix Factorization (PMF) model and a photochemical box model with Master Chemical Mechanism (PBM-MCM)) were applied to analyze the formaldehyde (HCHO) data collected in July 2006 at an urban site (GPEMC) in the Pearl River Delta (PRD), southern China. Three major HCHO sources (secondary form...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2016.11.140

    authors: Ling ZH,Zhao J,Fan SJ,Wang XM

    更新日期:2017-02-01 00:00:00

  • Sorption of endocrine disrupting chemicals by condensed organic matter in soils and sediments.

    abstract::Sorption of 17alpha-ethinyl estradiol (EE2) and bisphenol A (BPA) by nonhydrolyzable carbon (NHC), black carbon (BC), and bulk soils and sediments was examined. All sorption isotherms were nonlinear and fitted both Freundlich and Dubinin-Ashtakhov (DA) models. The single-point organic carbon (OC)-normalized distributi...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2010.05.028

    authors: Sun K,Gao B,Zhang Z,Zhang G,Liu X,Zhao Y,Xing B

    更新日期:2010-08-01 00:00:00

  • Diesel oil volatilization processes affected by selected porous media.

    abstract::Volatilization plays an important role in attenuating petroleum products in contaminated soils. The objective of this study was to evaluate the influence of wind speed, vessel diameter and mean grain size of porous media on diesel oil volatilization. Experiments were conducted to investigate the volatilization behavio...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2013.10.073

    authors: Ma Y,Zheng X,Anderson SH,Lu J,Feng X

    更新日期:2014-03-01 00:00:00

  • Hydrogen peroxide generation from O2 electroreduction for environmental remediation: A state-of-the-art review.

    abstract::The electrochemical production of hydrogen peroxide (H2O2) by 2-electron oxygen reduction reaction (ORR) is an attractive alternative to the present complex anthraquinone process. The objective of this paper is to provide a state-of-the-arts review of the most important aspects of this process. First, recent advances ...

    journal_title:Chemosphere

    pub_type: 杂志文章,评审

    doi:10.1016/j.chemosphere.2019.03.042

    authors: Zhou W,Meng X,Gao J,Alshawabkeh AN

    更新日期:2019-06-01 00:00:00

  • Migration of chlorinated paraffins from plastic food packaging into food simulants: Concentrations and differences in congener profiles.

    abstract::Human exposure to chlorinated paraffins (CPs) is of increasing concern for human health. Previous studies have focused on human CP exposure through food intake; however, the migration behaviors of CPs from food packaging into food are yet to be assessed. Herein, we used four food simulants (water, 3% acetic acid, 15% ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2019.03.039

    authors: Wang C,Gao W,Liang Y,Jiang Y,Wang Y,Zhang Q,Jiang G

    更新日期:2019-06-01 00:00:00

  • Serum concentrations of persistent organic pollutants and colorectal cancer risk: A case-cohort study within Korean National Cancer Center Community (KNCCC) cohort.

    abstract:BACKGROUND & AIMS:Recent prospective cohort studies have suggested that circulating persistent organic pollutants (POPs) may be associated with the development of cancers. We investigated the association between pre-diagnostic serum concentrations of POPs and colorectal cancer (CRC) risk. METHODS:A case-cohort study w...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2021.129596

    authors: Park EY,Kim J,Park E,Oh JK,Kim B,Lim MK

    更新日期:2021-01-08 00:00:00

  • Mobility of antimony in soil and its availability to plants.

    abstract::In a historical mining area residual material has been filled on land and these locations are used today as agricultural soils or house gardens. The antimony concentrations in these soils are up to 500 mg/kg. Antimony transfer into 19 vegetable and crop species was investigated. In grain and other storage organs up to...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/s0045-6535(00)00037-0

    authors: Hammel W,Debus R,Steubing L

    更新日期:2000-12-01 00:00:00

  • Mobility of atrazine from alginate-bentonite controlled release formulations in layered soil.

    abstract::The mobility of atrazine [6-chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine] from alginate-bentonite-based controlled release (CR) formulations was investigated by using soil columns. Two CR formulations based on sodium alginate (14.0 g kg(-1), atrazine (6.0 g kg(-1), natural or acid-treated bentonite (50 g kg...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/s0045-6535(00)00112-0

    authors: Fernández-Pérez M,González-Pradas E,Villafranca-Sánchez M,Flores-Céspedes F

    更新日期:2001-04-01 00:00:00

  • The occurrence and transformation behaviors of disinfection byproducts in drinking water distribution systems in rural areas of eastern China.

    abstract::The occurrence and transformation behaviors of disinfection byproducts (DBPs) were investigated in the finished water and tap water of 14 water treatment plants in rural areas of eastern China. Mammalian cell toxicity data from previous studies were used to evaluate the cytotoxicity of trihalomethanes (THMs), haloacet...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2019.04.095

    authors: Yu Y,Ma X,Chen R,Li G,Tao H,Shi B

    更新日期:2019-08-01 00:00:00

  • Semipermeable membrane devices accumulate conserved ratios of sterane and hopane petroleum biomarkers.

    abstract::Semipermeable membrane devices (SPMDs) are commonly used as a time-integrated measure of aqueous concentrations of persistent hydrophobic chemicals, including PAH, pesticides, dioxins, and PCBs. Another class of persistent hydrophobic chemicals is petroleum biomarker compounds (hopanes and steranes) that are used for ...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/S0045-6535(03)00576-9

    authors: Luellen DR,Shea D

    更新日期:2003-11-01 00:00:00

  • Lead, cadmium and arsenic bioavailability in the abandoned mine site of Cabezo Rajao (Murcia, SE Spain).

    abstract::An in vitro method that simulated the physiological conditions of the digestive process was applied to samples taken from an old mining site, providing information on the levels of metals (Cd, Pb and As) that can be ingested and assimilated by humans. Samples were first characterized by determining pH, texture, minera...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2005.08.017

    authors: Navarro MC,Pérez-Sirvent C,Martínez-Sánchez MJ,Vidal J,Marimón J

    更新日期:2006-04-01 00:00:00

  • Photodegradation of the synthetic fragrance OTNE and the bactericide triclosan adsorbed on dried loamy sand--results from models and experiments.

    abstract::Fragrances such as OTNE (marketed as Iso-E-Super®) and bactericides such as triclosan (marketed as Igrasan) are present in waste water and thus finally sorbed to sewage sludge. With that sludge they can reach agricultural fields where they potentially can undergo photodegradation processes. In this study the photodegr...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2011.03.006

    authors: Ozaki N,Bester K,Moldrup P,Henriksen K,Komatsu T

    更新日期:2011-06-01 00:00:00

  • Development of a solid-phase microextraction method for fast analysis of cyclic volatile methylsiloxanes in water.

    abstract::Cyclic volatile methylsiloxanes (cVMS) are widely used in consumer products and commonly detected in the environment. There are challenges in the analysis of cVMS because of their ubiquitous use which can introduce high background contamination. The current study introduces a sample preparation method based on headspa...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/j.chemosphere.2020.126304

    authors: Zhang L,Jiang R,Li W,Muir DCG,Zeng EY

    更新日期:2020-07-01 00:00:00

  • Phosphorus fractionation in lake sediments--lakes Volvi and Koronia, N. Greece.

    abstract::Sediments from two lakes, the meso-to-eutrophic Volvi and the hypertrophic Koronia, located in N. Greece were examined on the basis of P-fractionation. In both lakes, the rank order of P-fractions was HCl-P > NaOH-P > BD-P > NH4Cl-P. The loosely sorbed phosphorus (NH4Cl-P) represented < 1% of the sedimentary inorganic...

    journal_title:Chemosphere

    pub_type: 杂志文章

    doi:10.1016/s0045-6535(01)00242-9

    authors: Kaiserli A,Voutsa D,Samara C

    更新日期:2002-03-01 00:00:00