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undergraduate thesis
Razvoj QSPR modela biorazgradivosti prioritetnih onečišćivala
Zagreb: University of Zagreb, Faculty of Chemical Engineering and Technology, 2018. urn:nbn:hr:149:907084
Tolić, Ana
University of Zagreb
Faculty of Chemical Engineering and Technology

Institutional repository: Repository of Faculty of Chemical Engineering and Technology University of Zagreb

Cite this document

Tolić, A. (2018). Razvoj QSPR modela biorazgradivosti prioritetnih onečišćivala (Undergraduate thesis). Zagreb: University of Zagreb, Faculty of Chemical Engineering and Technology. Retrieved from https://urn.nsk.hr/urn:nbn:hr:149:907084

Tolić, Ana. "Razvoj QSPR modela biorazgradivosti prioritetnih onečišćivala." Undergraduate thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, 2018. https://urn.nsk.hr/urn:nbn:hr:149:907084

Tolić, Ana. "Razvoj QSPR modela biorazgradivosti prioritetnih onečišćivala." Undergraduate thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, 2018. https://urn.nsk.hr/urn:nbn:hr:149:907084

Tolić, A. (2018). 'Razvoj QSPR modela biorazgradivosti prioritetnih onečišćivala', Undergraduate thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, accessed 26 December 2024, https://urn.nsk.hr/urn:nbn:hr:149:907084

Tolić A. Razvoj QSPR modela biorazgradivosti prioritetnih onečišćivala [Undergraduate thesis]. Zagreb: University of Zagreb, Faculty of Chemical Engineering and Technology; 2018 [cited 2024 December 26] Available at: https://urn.nsk.hr/urn:nbn:hr:149:907084

A. Tolić, "Razvoj QSPR modela biorazgradivosti prioritetnih onečišćivala", Undergraduate thesis, University of Zagreb, Faculty of Chemical Engineering and Technology, Zagreb, 2018. Available at: https://urn.nsk.hr/urn:nbn:hr:149:907084

Metadata
TitleRazvoj QSPR modela biorazgradivosti prioritetnih onečišćivala
Title (english)Development of QSPR models for biodegradability of priority pollutants
AuthorAna Tolić
MentorTomislav Bolanča (mentor)
Committee memberTomislav Bolanča (predsjednik povjerenstva)
Committee memberŠime Ukić (član povjerenstva)
Committee memberHrvoje Kušić (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Chemical Engineering and Technology
Zagreb
Defense date and country2018-09-18, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Applied Chemistry
Abstract
Sve veća upotreba farmaceutika rezultira i rastućom koncentracijom njihovih metaboliziranih aktivnih supstanci koje na kraju završavaju u vodenom okolišu. Akumulacija takvih supstanci nosi cijeli niz negativnih posljedica za cijeli ekosustav koji nas okružuje. Cilj ovoga rada jest razvoj modela za predviđanje biorazgradivosti farmaceutika u vodi. U tu svrhu, istraženo je 18 farmaceutika te je za njih određena biorazgradivost definirana kao omjer BPK5/KPK. Biorazgradivosti ispitivanih farmaceutika dovedena je u korelaciju sa njihovim svojstvima pomoću QSPR metodologije i alata. Dobiveni modeli potvrđeni su unutrašnjom i vanjskom validacijom. Kao najprimjereniji model uzet je tro-varijabilni model, prema čijim se statističkim parametrima činio najpredvidljiviji. Dobivene vrijednosti parametara modela za predviđanje biorazgradivosti su: R^2=0,9320, Q^2=0,7989 za set za treniranje te R^2=0,6490 u setu za validaciju. Europska direktiva REACH se zalaže za razvijanje QSAR/QSPR modela budući da ne zahtijevaju eksperimentalne analize omjera BPK5/KPK čime se postižu dragocjene uštede vremena i novaca te se smanjuju i testiranja na životinjama.
Abstract (english)
The increasing use of pharmaceuticals results in increased concentrations metabolized active substances that eventually end up in the aquatic environment. The accumulation of such substances is carrying a whole series of negative consequences for the entire ecosystem around us. The aim of this paper is to develop a model for predicting the biodegradability of pharmaceuticals in water. For this purpose, it had been used 18 different pharmaceuticals. Their biodegradability was determined as the ratio of BOD5/COD. Biodegradability of the tested pharmaceutical is brought into correlation with their properties using QSPR methodology and tools. The resulting models were confirmed by the internal and external validation, as the most appropriate model is taken 3-variable model, by whose statistical parameters did most predictable. Thus, the values of the model for prediction of biodegradability are R^2=0.9320, Q^2=0.7989 for training set, and R^2=0.6490 for test set. The European directive REACH is committed to develop QSAR/QSPR models because there are not necessary experimental analysis the ratio of BOD5/COD thereby providing valuable savings in time and money, but also to decrease animal testing.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:149:907084
ProjectNumber: IP-2014-09-7992
Title: Modeliranje okolišnih aspekata napredne obrade voda za razgradnju prioritetnih onečišćivala
Title: Modeling of environmental aspects of advanced water treatment for fegradation of priority pollutants
Acronym: MEAoWT
Leader: Tomislav Bolanča
Jurisdiction: Croatia
Funder: HRZZ
Funding stream: IP
Study programmeTitle: Applied Chemistry - Undergraduate study; specializations in: Environmental chemistry and green technologies, Advanced materials and technologies, Applied organic chemistry
Course: Environmental chemistry and green technologies
Study programme type: university
Study level: undergraduate
Academic / professional title: sveučilišni/a prvostupnik/prvostupnica (baccalaureus/baccalaurea) primijenjene kemije (sveučilišni/a prvostupnik/prvostupnica (baccalaureus/baccalaurea) primijenjene kemije)
Type of resourceText
File originBorn digital
Access conditionsOpen access
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Created on2022-05-17 12:54:12