Data/hora: 11/06/2024 04:18:11

Provedor de dados: | 17
País: | United Kingdom
Título: | A comparative assessment of octanol-water partitioning and distribution constant estimation methods for perfluoroalkyl carboxylates and sulfonates
Autores: | Sierra Rayne; Kaya Forest.
Data: | 2009-05-29
Ano: | 2009
Palavras-chave: | Chemistry; Earth &amp; Environment.
Resumo: | New experimental data is available in the literature regarding the octanol-water distribution behavior of representative straight chain perfluoroalkyl carboxylate (PFCA) and sulfonate (PFSA) congeners. The current study provides the first investigation into the predictive ability of various software programs for estimating the corresponding octanol-water partitioning (log P) and distribution (log D) constants of PFCAs and PFSAs. Wide predictive variation was found within and between the various methods. Several programs were able to accurately estimate the log P/D fragmental contributions of a -CF~2~- group for PFCAs, as well as the associated Gibbs free energies for partitioning into octanol from water due to the hydrophobic character of the perfluoroalkyl chain (&amp;#x394;~hydrophobic~G~ow~). Only the SPARC log D method accurately predicted the electrostatic contributions of the carboxylate head group (&amp;#x394;~electrostatic~G~ow~) towards octanol-water partitioning for PFCAs. Similar log D values and organic carbon normalized sediment-water partitioning coefficients (K~oc~) for PFCAs and PFSAs having equivalent perfluoroalkyl chain lengths suggests potentially equivalent &amp;#x394;~electrostatic~G~ow~ and &amp;#x394;~hydrophobic~G~ow~ contributions towards lipophilic partitioning for these two contaminant classes at near neutral pH values, regardless of head group identity. In contrast, there are potentially different &amp;#x394;~electrostatic~G~ow~ and &amp;#x394;~hydrophobic~G~ow~ contributions towards proteinophilic partitioning under biologically relevant conditions.
Tipo: | Manuscript

Identificador:

http://precedings.nature.com/documents/3282/version/2

oai:nature.com:10.1038/npre.2009.3282.2

http://dx.doi.org/10.1038/npre.2009.3282.2

Fonte: | Nature Precedings
Fonte: | Creative Commons Attribution 3.0 License