Modeliranje odnosa strukture prioritetnih onečišćivala i njihove toksičnosti

master's thesis

• Title (english): Modeling of structure-toxicity relationship of priority pollutants
• Author: Lana Barić
• Mentor: Šime Ukić (mentor)
• Committee member: Šime Ukić (predsjednik povjerenstva)
• Committee member: Mirjana Novak Stankov (član povjerenstva)
• Committee member: Suzana Sopčić (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2018-07-12, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Chemistry; Analytic Chemistry

Abstract

Upotreba kvantitativnih odnosa strukture i aktivnosti (QSAR) jedna je od glavnih ekonomskih alternativa u eksperimentalnom testiranju toksičnosti. U ovom radu, modelirana je široka grupa od 146 spojeva i njihove vrijednosti toksičnosti prema Vibrio fischeri koristeći različite deskriptore. QSAR modeli su izrađeni primjenjujući napredne kemometrijske alate. Valjanost modela nastojala se potvrditi unutarnjom validacijom, te naposljetku testirati na vanjskom setu podataka. Nakon provedenih analiza, uspoređujući parametre R^2 i Q^2, QSAR model sa 7 varijabli izabran je kao optimalnim (R^2 = 0,637 i Q^2 = 0,579). Razvijeni model mogao bi poslužiti za predviđanje toksičnosti, sigurnosti i procjene rizika kemikalija zbog boljeg ekotoksikološkog upravljanja te sprječavanja štetnih posljedica po zdravlje.

Abstract (english)

One of the major economic alternatives to experimental toxicity testing is the use of quantitative–structure–activity–relationships (QSARs). In this work, a large and diverse group of 146 chemicals was used to model the toxicity according to Vibrio fischeri; using interpretable descriptors. The QSAR models were developed using advanced chemometrics tools. All the models were validated internally and externally.7-variable model was selected as the most predictive for toxicity, by comparing statistical parameters R^2 and Q^2 (R^2 = 0.637 and Q^2 = 0.579). The obtained results indicated that developed model can be applied for prediction of toxicity, safety and risk assessment of chemicals; this can help in achieving better eco-toxicological management as well as to prevent adverse health consequences.

• Keywords: toksičnost; Vibrio fischeri; QSAR modeliranje
• Keywords (english): toxicity; Vibrio fischeri; QSAR modelling
• Language: croatian
• URN:NBN: urn:nbn:hr:149:669108
• Study programme: Title: Applied Chemistry - Graduate study; specializations in: Environmental chemistry and green technologies, Advanced materials and technologies, Applied organic chemistry; Course: Applied organic chemistry; Study programme type: university; Study level: graduate; Academic / professional title: magistar/magistra primijenjene kemije (magistar/magistra primijenjene kemije)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2020-06-02 11:47:26