Razvoj QSPR modela biorazgradivosti prioritetnih onečišćivala

undergraduate thesis

• Title (english): Development of QSPR models for biodegradability of priority pollutants
• Author: Ana Tolić
• Mentor: Tomislav Bolanča (mentor)
• Committee member: Tomislav Bolanča (predsjednik povjerenstva)
• Committee member: Šime Ukić (član povjerenstva)
• Committee member: Hrvoje Kušić (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2018-09-18, 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: prioritetna onečišćivala; farmaceutici; biorazgradivost; QSPR
• Keywords (english): priority pollutants; pharmaceuticals; biodegradability; QSPR
• Language: croatian
• URN:NBN: urn:nbn:hr:149:907084
• Project: Number: 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 programme: Title: 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 resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2022-05-17 12:54:12