Using COSMOtherm to predict physicochemical properties of poly- and perfluorinated alkyl substances (PFASs)
2011 (English)In: Environmental Chemistry, ISSN 1448-2517, Vol. 8, no 4, 389-398 p.Article in journal (Refereed) Published
Recently, there has been concern about the presence of poly- and perfluorinated alkyl substances (PFASs) in the environment, biota and humans. However, lack of physicochemical data has limited the application of environmental fate models to understand the environmental distribution and ultimate fate of PFASs. We employ the COSMOtherm model to estimate physicochemical properties for 130 individual PFASs, namely perfluoroalkyl acids (including branched isomers for C(4)-C(8) perfluorocarboxylic acids), their precursors and some important intermediates. The estimated physicochemical properties are interpreted using structure-property relationships and rationalised with insight into molecular interactions. Within a homologous series of linear PFASs with the same functional group, both air-water and octanol-water partition coefficient increase with increasing perfluorinated chain length, likely due to increasing molecular volume. For PFASs with the same perfluorinated chain length but different functional groups, the ability of the functional group to form hydrogen bonds strongly influences the chemicals' partitioning behaviour. The partitioning behaviour of all theoretically possible branched isomers can vary considerably; however, the predominant isopropyl and monomethyl branched isomers in technical mixtures have similar properties as their linear counterparts (differences below 0.5 log units). Our property estimates provide a basis for further environmental modelling, but with some caveats and limitations.
Place, publisher, year, edition, pages
2011. Vol. 8, no 4, 389-398 p.
Environmental Sciences Analytical Chemistry Ecology
IdentifiersURN: urn:nbn:se:su:diva-66871DOI: 10.1071/EN10143ISI: 000294056000007OAI: oai:DiVA.org:su-66871DiVA: diva2:469018
authorCount :52011-12-222011-12-212011-12-22Bibliographically approved