title: Prediction of biodegradability of aromatics in water using QSAR modeling.
abstract: The study was aimed at developing models for predicting the biodegradability of aromatic water pollutants. For that purpose, 36 single-benzene ring compounds, with different type, number and position of substituents, were used. The biodegradability was estimated according to the ratio of the biochemical (BOD5) and chemical (COD) oxygen demand values determined for parent compounds ((BOD5/COD)0), as well as for their reaction mixtures in half-life achieved by UV-C/H2O2process ((BOD5/COD)t1/2). The models correlating biodegradability and molecular structure characteristics of studied pollutants were derived using quantitative structure-activity relationship (QSAR) principles and tools. Upon derivation of the models and calibration on the training and subsequent testing on the test set, 3- and 5-variable models were selected as the most predictive for (BOD5/COD)0and (BOD5/COD)t1/2, respectively, according to the values of statistical parameters R2and Q2. Hence, 3-variable model predicting (BOD5/COD)0possessed R2=0.863 and Q2=0.799 for training set, and R2=0.710 for test set, while 5-variable model predicting (BOD5/COD)1/2possessed R2=0.886 and Q2=0.788 for training set, and R2=0.564 for test set. The selected models are interpretable and transparent, reflecting key structural features that influence targeted biodegradability and can be correlated with the degradation mechanisms of studied compounds by UV-C/H2O2.
authors.affiliation: Faculty of Chemical Engineering and Technology, University of Zagreb, Marulicev trg 19, Zagreb 10000, Croatia.
authors.forename: Matija
authors.initials: M
authors.lastname: Cvetnic
authors.affiliation: Faculty of Chemical Engineering and Technology, University of Zagreb, Marulicev trg 19, Zagreb 10000, Croatia.
authors.forename: Daria
authors.initials: D
authors.lastname: Juretic Perisic
authors.affiliation: Faculty of Chemical Engineering and Technology, University of Zagreb, Marulicev trg 19, Zagreb 10000, Croatia.
authors.forename: Marin
authors.initials: M
authors.lastname: Kovacic
authors.affiliation: Faculty of Chemical Engineering and Technology, University of Zagreb, Marulicev trg 19, Zagreb 10000, Croatia. Electronic address: hkusic@fkit.hr.
authors.forename: Hrvoje
authors.initials: H
authors.lastname: Kusic
authors.affiliation: Pliva Croatia Ltd, TAPI Croatia, TAPI R&D, Prilaz baruna Filipovica 25, Zagreb 10000, Croatia.
authors.forename: Jasna
authors.initials: J
authors.lastname: Dermadi
authors.affiliation: GKP Komunalac d.o.o., Mosna 15, Koprivnica 48000, Croatia.
authors.forename: Sanja
authors.initials: S
authors.lastname: Horvat
authors.affiliation: Faculty of Chemical Engineering and Technology, University of Zagreb, Marulicev trg 19, Zagreb 10000, Croatia.
authors.forename: Tomislav
authors.initials: T
authors.lastname: Bolanca
authors.affiliation: EnCor Biotechnology, 4949 SW 41st Blvd S40, Gainesville, FL 32608, USA.
authors.forename: Vedrana
authors.initials: V
authors.lastname: Marin
authors.affiliation: Department of Chemistry, Institute of Analytical and Physical Chemistry for the Environment and Materials, 64053 Pau, France.
authors.forename: Panaghiotis
authors.initials: P
authors.lastname: Karamanis
authors.affiliation: Faculty of Chemical Engineering and Technology, University of Zagreb, Marulicev trg 19, Zagreb 10000, Croatia. Electronic address: abozic@fkit.hr.
authors.forename: Ana
authors.initials: A
authors.lastname: Loncaric Bozic
mesh_terms: D001673:Biodegradation, Environmental; D057919:Biological Oxygen Demand Analysis; D006207:Half-Life; D006861:Hydrogen Peroxide / Q000737:chemistry; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D014867:Water / Q000737:chemistry; D014874:Water Pollutants, Chemical / Q000737:chemistry*
chemical_list: D009930:Organic Chemicals; D014874:Water Pollutants, Chemical; D014867:Water; D006861:Hydrogen Peroxide
keywords: Aromatics; Biodegradability; Half-life; Photooxidative degradation; Structure-activity relationship