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Lookup NU author(s): Dr Kishor AcharyaORCiD, Professor David WernerORCiD, Dr Jan DolfingORCiD, Dr Paola MeynetORCiD, Dr Wojciech MrozikORCiD, Oladapo Komolafe, Professor Russell DavenportORCiD
This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
© 2019 The Authors 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(s): Acharya K, Werner D, Dolfing J, Barycki M, Meynet P, Mrozik W, Komolafe O, Puzyn T, Davenport RJ
Publication type: Article
Publication status: Published
Journal: Water Research
Year: 2019
Volume: 157
Pages: 181-190
Print publication date: 15/06/2019
Online publication date: 28/03/2019
Acceptance date: 27/03/2019
Date deposited: 15/04/2019
ISSN (print): 0043-1354
ISSN (electronic): 1879-2448
Publisher: Elsevier Ltd
URL: https://doi.org/10.1016/j.watres.2019.03.086
DOI: 10.1016/j.watres.2019.03.086
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