A quantitative structure-biodegradation relationship (QSBR) approach to predict biodegradation rates of aromatic chemicals

Kishor Acharya , David Werner , Jan Dolfing , Maciej Barycki , Paola Meynet , Wojciech Mrozik , Oladapo Komolafe , Tomasz Puzyn , Russell J. Davenport

Abstract

The objective of this work was to develop a QSBR model for the prioritization of organic pollutants based on biodegradation rates from a database containing globally harmonized biodegradation tests using relevant molecular descriptors. To do this, we first categorized the chemicals into three groups (Group 1: simple aromatic chemicals with a single ring, Group 2: aromatic chemicals with multiple rings and Group3: Group 1 plus Group 2) based on molecular descriptors, estimated the first order biodegradation rate of the chemicals using rating values derived from the BIOWIN3 model, and finally developed, validated and defined the applicability domain of models for each group using a multiple linear regression approach. All the developed QSBR models complied with OECD principles for QSAR validation. The biodegradation rate in the models for the two groups (Group 2 and 3 chemicals) are associated with abstract molecular descriptors that provide little relevant practical information towards understanding the relationship between chemical structure and biodegradation rates. However, molecular descriptors associated with the QSBR model for Group 1 chemicals (R 2 = 0.89, Q 2 loo = 0.87) provided information on properties that can readily be scrutinised and interpreted in relation to biodegradation processes. In combination, these results lead to the conclusion that QSBRs can be an alternative tool to estimate the persistence of chemicals, some of which can provide further insights into those factors affecting biodegradation.
Author Kishor Acharya
Kishor Acharya,,
-
, David Werner
David Werner,,
-
, Jan Dolfing
Jan Dolfing,,
-
, Maciej Barycki (FCh / DEChR / LECh)
Maciej Barycki ,,
- Laboratory of Environmental Chemometrics
, Paola Meynet
Paola Meynet,,
-
, Wojciech Mrozik
Wojciech Mrozik,,
-
, Oladapo Komolafe
Oladapo Komolafe,,
-
, Tomasz Puzyn (FCh / DEChR / LECh)
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
, Russell J. Davenport
Russell J. Davenport,,
-
Journal seriesWater Research, ISSN 0043-1354, (N/A 140 pkt)
Issue year2019
Vol157
Pages181-190
Publication size in sheets0.5
Keywords in Englishbiodegradation rates, molecular descriptors, QSBR, quantitative structure activity relationships
ASJC Classification2302 Ecological Modelling; 2310 Pollution; 2311 Waste Management and Disposal; 2312 Water Science and Technology
DOIDOI:10.1016/j.watres.2019.03.086
URL https://doi.org/10.1016/j.watres.2019.03.086
Languageen angielski
LicenseOther; published final; Uznanie Autorstwa (CC-BY); with publication
Score (nominal)140
Score sourcejournalList
ScoreMinisterial score = 140.0, 21-11-2019, ArticleFromJournal
Publication indicators WoS Citations = 1; Scopus SNIP (Source Normalised Impact per Paper): 2017 = 2.358; WoS Impact Factor: 2018 = 7.913 (2) - 2018=8.424 (5)
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