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dc.contributor.authorNolte, Tom M
dc.contributor.authorChen, Guangchao
dc.contributor.authorvan Schayk, Coen S
dc.contributor.authorPinto-Gil, Kevin
dc.contributor.authorHendriks, A Jan
dc.contributor.authorPeijnenburg, Willie J G M
dc.contributor.authorRagas, Ad M J
dc.date.accessioned2020-02-11T12:55:25Z
dc.date.available2020-02-11T12:55:25Z
dc.date.issued2020-03-15
dc.identifier.issn1879-1026
dc.identifier.pmid31771845
dc.identifier.doi10.1016/j.scitotenv.2019.133863
dc.identifier.urihttp://hdl.handle.net/10029/623670
dc.description.abstractAttenuation of organic compounds in sewage treatment plants (STPs) is affected by a complex interplay between chemical (e.g. ionization, hydrolysis), physical (e.g. sorption, volatilization), and biological (e.g. biodegradation, microbial acclimation) processes. These effects should be accounted for individually, in order to develop predictive cheminformatics tools for STPs. Using measured data from 70 STPs in the Netherlands for 69 chemicals (pharmaceuticals, herbicides, etc.), we highlighted the influences of 1) chemical ionization, 2) sorption to sludge, and 3) acclimation of the microbial consortia on the primary removal of chemicals. We used semi-empirical corrections for each of these influences to deduce biodegradation rate constants upon which quantitative structure-biodegradation relationships (QSBRs) were developed. As shown by a global QSBR, biodegradation in STPs generally relates to structural complexity, size, energetics, and charge distribution. Statistics of the global QSBR were reasonable, being R2training=0.69 (training set of 51 compounds) and R2validation=0.50 (validation set of 18 compounds). Class-specific QSBRs utilized electronic properties potentially relating to rate-limiting enzymatic steps. For class-specific QSBRs, values of R2 of in between 0.7 and 0.8 were obtained. With caution, environmental risk assessment methodologies may apply these models to estimate biodegradation rates for 'data-poor' compounds. The approach also highlights 'meta data' on STP operational parameters needed to develop QSBRs of better predictability in the future.en_US
dc.language.isoenen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAerobicen_US
dc.subjectBiodegradationen_US
dc.subjectMicropollutantsen_US
dc.subjectQSBRen_US
dc.subjectWastewateren_US
dc.titleDisentanglement of the chemical, physical, and biological processes aids the development of quantitative structure-biodegradation relationships for aerobic wastewater treatment.en_US
dc.typeArticleen_US
dc.identifier.journalSci Total Environ 2019; 12:133863en_US
dc.source.journaltitleThe Science of the total environment


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