Structural features promoting adsorption of contaminants of emerging concern onto TiO

Contaminants of emerging concern QSPR modeling Response surface modeling Structural influence TiO2 P25 adsorption

Journal

Environmental science and pollution research international
ISSN: 1614-7499
Titre abrégé: Environ Sci Pollut Res Int
Pays: Germany
ID NLM: 9441769

Informations de publication

Date de publication:
Dec 2022
Historique:
received: 05 04 2022
accepted: 02 07 2022
pubmed: 13 7 2022
medline: 22 11 2022
entrez: 12 7 2022
Statut: ppublish

Résumé

The study of the structural features affecting the adsorption of organics, especially contaminants of emerging concern (CECs), onto TiO

Identifiants

pubmed: 35819674
doi: 10.1007/s11356-022-21891-7
pii: 10.1007/s11356-022-21891-7
doi:

Substances chimiques

titanium dioxide 15FIX9V2JP
Titanium D1JT611TNE
Water 059QF0KO0R

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

87628-87644

Informations de copyright

© 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

Références

Ahmed MB, Zhou JL, Ngo HH, Guo W (2015) Adsorptive removal of antibiotics from water and wastewater: Progress and challenges. Sci Total Environ 532:112–126
Apul OG, Wang Q, Shao T, Rieck JR, Karanfil T (2013) Predictive model development for adsorption of aromatic contaminants by multi-walled carbon nanotubes. Environ Sci Technol 47:2295–2303
Arslan I, Balcioglu IA, Bahnemann DW (2000) Heterogeneous photocatalytic treatment of simulated dyehouse effluents using novel TiO
Aryee AA, Mpatani FM, Kani AN, Dovi E, Han R, Li Z, Qu L (2021) A review on functionalized adsorbents based on peanut husk for the sequestration of pollutants in wastewater: Modification methods and adsorption study. J Clean Prod 310:127502
Atkins P, de Paula J (2006) Physical Chemistry. Oxford University Press
Baalbaki Z, Sultana T, Metcalfe C, Yargeau V (2017) Estimating removals of contaminants of emerging concern from wastewater treatment plants: The critical role of wastewater hydrodynamics. Chemosphere 178:439–448
Belelli PG, Ferullo RM, Branda MM, Castellani NJ (2007) Theoretical modeling of photocatalytic active species on illuminated TiO
Blum DJW, Suffet IH, Duguet JP (1994) Quantitative structure-activity relationship using molecular connectivity for the activated carbon adsorption of organic chemicals in water. Water Res 28:687–699
Brasquet C, Bourges B, le Cloirec P (1999) Quantitative structure-property relationship (QSPR) for the adsorption of organic compounds onto activated carbon cloth: comparison between multiple linear regression and neural network. Environ Sci Technol 33:4226–4231
Bueno MJM, Valverde MG, Gómez-Ramos MM, Andújar JAS, Barceló D, Fernández-Alba AR (2022) Fate, modeling, and human health risk of organic contaminants present in tomato plants irrigated with reclaimed water under real-world field conditions. Sci Total Environ 806:150909
Cho CW, Lim CR, Cho BG, Mun SB, Choi JW, Zhao Y, Kim S, Yun YS (2021) Development of prediction models for adsorption properties of chitin and chitosan for micropollutants. Chem Eng J 426:131341
Cvetnic M, Juretic Perisic D, Kovacic M, Kusic H, Dermadi J, Horvat S, Bolanca T, Marin V, Karamanis P, Loncaric Bozic A (2017) Prediction of biodegradability of aromatics in water using QSAR modeling. Ecotoxicol Environ Saf 139:139–149
Cvetnic M, Juretic Perisic D, Kovacic M, Ukic S, Bolanca T, Rasulev B, Kusic H, Loncaric Bozic A (2019) Toxicity of aromatic pollutants and photooxidative intermediates in water: A QSAR study. Ecotoxicol Environ Saf 169:918–927
Cvetnić M, Novak Stankov M, Kovačić M, Ukić Š, Bolanča T, Kušić H, Rasulev B, Dionysiou DD, Lončarić Božić A (2019) Key structural features promoting radical driven degradation of emerging contaminants in water. Environ Int 124:38–48
Cvetnić M, Tomić A, Sigurnjak M, Stankov MN, Ukić Š, Kušić H, Bolanča T, Lončarić Božić A (2020) Structural features of contaminants of emerging concern behind empirical parameters of mechanistic models describing their photooxidative degradation. J Water Process Eng 33:101053
De Oliveira DB, Gaudio AC (2001) BuildQSAR: a new computer program for QSAR analysis. Quant Struct Relationships 19:599–601
Deryło-Marczewska A, Marczewski AW (2002) Effect of adsorbate structure on adsorption from solutions. Appl Surf Sci 196:264–272
Fernandes JP, Almeida CMR, Salgado MA, Carvalho MF, Mucha AP (2021) Pharmaceutical compounds in aquatic environments— occurrence, fate and bioremediation prospective. Toxics 9:1–26
Ghosh S, Ojha PK, Roy K (2019) Exploring QSPR modeling for adsorption of hazardous synthetic organic chemicals (SOCs) by SWCNTs. Chemosphere 228:545–555
Golovko O, Örn S, Sörengård M, Frieberg K, Nassazzi W, Lai FY, Ahrens L (2021) Occurrence and removal of chemicals of emerging concern in wastewater treatment plants and their impact on receiving water systems. Sci Total Environ 754:142122
Gramatica P (2020) Principles of QSAR Modeling: Comments and suggestions from personal experience. Int J Quant Struct Relationships 5(3):61–97
Gramatica P (2010) Chemometric methods and theoretical molecular descriptors in predictive QSAR modeling of the environmental behavior of organic pollutants. In: Puzyn T, Leszczynski J, Cronin M (eds) Recent advances in QSAR studies. Challenges and advances in computational chemistry and physics, vol 8. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9783-6_12
Gramatica P (2007) Principles of QSAR models validation: internal and external. QSAR Comb Sci 26:694–701
Gramatica P, Cassani S, Chirico N (2014) QSARINS-Chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J Comput Chem 35:1036–1044
Gramatica P, Chirico N, Papa E, Cassani S, Kovarich S (2013) QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. J Comput Chem 34:2121–2132
Gui B, Xu X, Zhang S, Wang Y, Li C, Zhang D, Su L, Zhao Y (2021) Prediction of organic compounds adsorbed by polyethylene and chlorinated polyethylene microplastics in freshwater using QSAR. Environ Res 197:111001
Han B, Weatherley AJ, Mumford K, Bolan N, He JZ, Stevens GW, Chen D (2022) Modification of naturally abundant resources for remediation of potentially toxic elements: A review. J Hazard Mater 421:126755
Juretic D, Kusic H, Dionysiou DD, Rasulev B, Peternel I, Loncaric Bozic A (2015) Prediction of key structural features responsible for aromaticity of single-benzene ring pollutants and their photooxidative intermediates. Chem Eng J 276:261–273
Karimifard S, Alavi Moghaddam MR (2018) Application of response surface methodology in physicochemical removal of dyes from wastewater: a critical review. Sci Total Environ 640–641:772–797
Koltsakidou, Antonopoulou M, Εvgenidou, Konstantinou I, Giannakas AE, Papadaki M, Bikiaris D, Lambropoulou DA (2017) Photocatalytical removal of fluorouracil using TiO
Koukouzas N, Vasilatos C, Itskos G, Mitsis I, Moutsatsou A (2010) Removal of heavy metals from wastewater using CFB-coal fly ash zeolitic materials. J Hazard Mater 173:581–588
Kovacic M, Kusic H, Fanetti M, Stangar UL, Valant M, Dionysiou DD, Bozic AL (2017) TiO
Kovacic M, Papac J, Kusic H, Karamanis P, Loncaric Bozic A (2020) Degradation of polar and non-polar pharmaceutical pollutants in water by solar assisted photocatalysis using hydrothermal TiO
Lambropoulou D, Evgenidou E, Saliverou V, Kosma C, Konstantinou I (2017) Degradation of venlafaxine using TiO
Ling Y, Klemes MJ, Steinschneider S, Dichtel WR, Helbling DE (2019) QSARs to predict adsorption affinity of organic micropollutants for activated carbon and Β-cyclodextrin polymer adsorbents. Water Res 154:217–226
Liu H, Papa E, Gramatica P (2008) Evaluation and QSAR modeling on multiple endpoints of estrogen activity based on different bioassays. Chemosphere 70:1889–1897
Mandal A, Singh N (2016) Kinetic and isotherm error optimization studies for adsorption of atrazine and imidacloprid on bark of Eucalyptus tereticornis L. J Environ Sci Heal - Part B Pestic Food Contam Agric Wastes 51:192–203
McEachran AD, Hedgespeth ML, Newton SR, McMahen R, Strynar M, Shea D, Nichols EG (2018) Comparison of emerging contaminants in receiving waters downstream of a conventional wastewater treatment plant and a forest-water reuse system. Environ Sci Pollut Res 25:12451–12463
Méndez-Arriaga F, Esplugas S, Giménez J (2008) Photocatalytic degradation of non-steroidal anti-inflammatory drugs with TiO
Ollis D (2013) Photocatalytic Treatment of Water: Irradiance Influences. In: Pichat P (ed) Photocatalysis and Water Purification: From Fundamentals to Recent Applications. Wiley-VCH Verlag, Weinheim, pp 313–332
Patel M, Kumar R, Kishor K, Mlsna T, Pittman CU, Mohan D (2019) Pharmaceuticals of emerging concern in aquatic systems: Chemistry, occurrence, effects, and removal methods. Chem Rev 119:3510–3673
Patra C, Shahnaz T, Subbiah S, Narayanasamy S (2020) Comparative assessment of raw and acid-activated preparations of novel Pongamia pinnata shells for adsorption of hexavalent chromium from simulated wastewater. Environ Sci Pollut Res 27:14836–14851
Rahimi-Nasrabadi M, Akhoondi R, Pourmortazavi SM, Ahmadi F (2015) Predicting adsorption of aromatic compounds by carbon nanotubes based on quantitative structure property relationship principles. J Mol Struct 1099:510–515
Robertson PKJ, Robertson JMC, Bahnemann DW (2012) Removal of microorganisms and their chemical metabolites from water using semiconductor photocatalysis. J Hazard Mater 211–212:161–171
Rodriguez-Narvaez OM, Peralta-Hernandez JM, Goonetilleke A, Bandala ER (2017) Treatment technologies for emerging contaminants in water: a review. Chem Eng J 323:361–380
Roy K, Mitra I (2012) Electrotopological state atom (E-State) Index in drug design, QSAR, property prediction and toxicity assessment. Curr Comput Aided-Drug Des 8:135–158
Rücker C, Rücker G, Meringer M (2007) Y-randomization and its variants in QSPR/QSAR. J Chem Inf Model 47:2345–2357
Salimi M, Esrafili A, Gholami M, Jonidi Jafari A, Rezaei Kalantary R, Farzadkia M, Kermani M, Sobhi HR (2017) Contaminants of emerging concern: a review of new approach in AOP technologies. Environ Monit Assess 189:414. https://doi.org/10.1007/s10661-017-6097-x
doi: 10.1007/s10661-017-6097-x
Smidt M, Kusic H, Juretic D, Stankov MN, Ukic S, Bolanca T, Rogosic M, Bozic AL (2015) Modeling Photo-oxidative degradation of aromatics in water. optimization study using response surface and structural relationship approaches. Ind Eng Chem Res 54:5427–5441
Wang Q, Apul OG, Xuan P, Luo F, Karanfil T (2013) Development of a 3D QSPR model for adsorption of aromatic compounds by carbon nanotubes: comparison of multiple linear regression, artificial neural network and support vector machine. RSC Adv 3:23924–23934
Wang Y, Tang W, Peng Y, Chen Z, Chen J, Xiao Z, Zhao X, Qu Y, Li J (2021) Predicting the adsorption of organic pollutants on boron nitride nanosheets: via in silico techniques: DFT computations and QSAR modeling. Environ Sci Nano 8:795–805
Wehrens R, Putter H, Buydens LMC (2000) The bootstrap: a tutorial. Chemom Intell Lab Syst 54:35–52
Yeber MC, Soto C, Riveros R, Navarrete J, Vidal G (2009) Optimization by factorial design of copper (II) and toxicity removal using a photocatalytic process with TiO

Auteurs

Antonija Tomic (A)

Faculty of Chemical Engineering and Technology, University of Zagreb, Marulicev trg 19, 10000, Zagreb, Croatia.

Matija Cvetnic (M)

Faculty of Chemical Engineering and Technology, University of Zagreb, Marulicev trg 19, 10000, Zagreb, Croatia.

Marin Kovacic (M)

Faculty of Chemical Engineering and Technology, University of Zagreb, Marulicev trg 19, 10000, Zagreb, Croatia.

Hrvoje Kusic (H)

Faculty of Chemical Engineering and Technology, University of Zagreb, Marulicev trg 19, 10000, Zagreb, Croatia. hkusic@fkit.hr.

Panagiotis Karamanis (P)

Institute of Analytical Sciences and Physico-Chemistry for Environment and Materials, French National Centre for Scientific Research, Avenue de l'Université BP 576, 64012, Pau, France.

Ana Loncaric Bozic (AL)

Faculty of Chemical Engineering and Technology, University of Zagreb, Marulicev trg 19, 10000, Zagreb, Croatia.

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Classifications MeSH