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Pregled bibliografske jedinice broj: 760988

Prediction of key structural features responsible for aromaticity of single-benzene ring pollutants and their photooxidative intermediates

Juretić, Daria; Kušić, Hrvoje; Dionysiou, Dionysios D.; Rasulev, Bakhtiyor; Peternel, Igor; Lončarić Bozić, Ana
Prediction of key structural features responsible for aromaticity of single-benzene ring pollutants and their photooxidative intermediates // Chemical engineering journal, 276 (2015), 261-273 doi:10.1016/j.cej.2015.04.082 (međunarodna recenzija, članak, znanstveni)

CROSBI ID: 760988 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Prediction of key structural features responsible for aromaticity of single-benzene ring pollutants and their photooxidative intermediates

Autori
Juretić, Daria ; Kušić, Hrvoje ; Dionysiou, Dionysios D. ; Rasulev, Bakhtiyor ; Peternel, Igor ; Lončarić Bozić, Ana

Izvornik
Chemical engineering journal (1385-8947) 276 (2015); 261-273

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
wastewater ; organic pollutants ; photooxidation ; aromaticity ; structure-activity relationship

Sažetak
The study was aimed at the prediction of structural factors influencing the aromaticity of typical single-benzene ring water pollutants, as well as their photooxidative intermediates, using structure-activity relationship modeling. UV absorbance (A) at 254 nm and 280 nm, along with the total organic carbon (TOC) values, were determined for 30 compounds structured of single benzene ring possessing different types, numbers, and positions of substitutes. These single-benzene ring pollutants were afterwards submitted to photooxidative treatment by UV-C/H2O2 process, where A and TOC values in reference treatment periods (RTPs) were determined in order to estimate the aromaticity of formed intermediates. The aromaticity of both parent pollutants and their photooxidative intermediates formed in RTPs were expressed by means of specific UV absorbance (SUVA) values. Such calculated SUVA values were taken as response values in QSPR modeling in order to establish key structural features of studied single-benzene ring pollutants contributing to the aromaticity changes during applied UV-C/H2O2 process. Within QSPR modeling, a genetic algorithm and multiple linear regression analysis were applied for the selection of descriptors representing structural characteristics of the studied compounds, and to generate the correlation models. The 3- and 4-variable models were found to be most predictive for SUVA254 and SUVA280 values, clearly reflecting contributing structural characteristics of the studied compounds toward aromaticity and corresponding changes occurring during their photooxidative treatment.

Izvorni jezik
Engleski

Znanstvena područja
Kemijsko inženjerstvo, Interdisciplinarne tehničke znanosti



POVEZANOST RADA

Projekti:
TP1.30

Ustanove:
Fakultet kemijskog inženjerstva i tehnologije, Zagreb

Profili:

Avatar Url Igor Peternel (autor)

Avatar Url Daria Juretić Perišić (autor)

Avatar Url Ana Lončarić Božić (autor)

Avatar Url Hrvoje Kušić (autor)

Poveznice na cjeloviti tekst rada:

doi www.sciencedirect.com doi.org

Citiraj ovu publikaciju:

Juretić, Daria; Kušić, Hrvoje; Dionysiou, Dionysios D.; Rasulev, Bakhtiyor; Peternel, Igor; Lončarić Bozić, Ana
Prediction of key structural features responsible for aromaticity of single-benzene ring pollutants and their photooxidative intermediates // Chemical engineering journal, 276 (2015), 261-273 doi:10.1016/j.cej.2015.04.082 (međunarodna recenzija, članak, znanstveni)
Juretić, D., Kušić, H., Dionysiou, D., Rasulev, B., Peternel, I. & Lončarić Bozić, A. (2015) Prediction of key structural features responsible for aromaticity of single-benzene ring pollutants and their photooxidative intermediates. Chemical engineering journal, 276, 261-273 doi:10.1016/j.cej.2015.04.082.
@article{article, author = {Jureti\'{c}, Daria and Ku\v{s}i\'{c}, Hrvoje and Dionysiou, Dionysios D. and Rasulev, Bakhtiyor and Peternel, Igor and Lon\v{c}ari\'{c} Bozi\'{c}, Ana}, year = {2015}, pages = {261-273}, DOI = {10.1016/j.cej.2015.04.082}, keywords = {wastewater, organic pollutants, photooxidation, aromaticity, structure-activity relationship}, journal = {Chemical engineering journal}, doi = {10.1016/j.cej.2015.04.082}, volume = {276}, issn = {1385-8947}, title = {Prediction of key structural features responsible for aromaticity of single-benzene ring pollutants and their photooxidative intermediates}, keyword = {wastewater, organic pollutants, photooxidation, aromaticity, structure-activity relationship} }
@article{article, author = {Jureti\'{c}, Daria and Ku\v{s}i\'{c}, Hrvoje and Dionysiou, Dionysios D. and Rasulev, Bakhtiyor and Peternel, Igor and Lon\v{c}ari\'{c} Bozi\'{c}, Ana}, year = {2015}, pages = {261-273}, DOI = {10.1016/j.cej.2015.04.082}, keywords = {wastewater, organic pollutants, photooxidation, aromaticity, structure-activity relationship}, journal = {Chemical engineering journal}, doi = {10.1016/j.cej.2015.04.082}, volume = {276}, issn = {1385-8947}, title = {Prediction of key structural features responsible for aromaticity of single-benzene ring pollutants and their photooxidative intermediates}, keyword = {wastewater, organic pollutants, photooxidation, aromaticity, structure-activity relationship} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus

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