Novel approach for predicting partition coefficients of linear perfluorinated compounds

  • Abdel Hidalgo
  • Nelaine Mora-DiezEmail author
Regular Article


A new approach for predicting octanol–water partition coefficients (Log P) of linear perfluorinated compounds is described, making use of the limited experimental data available, previous observations and the consistent similarities observed between the experimental and calculated (with electronic structure methods and using EPI Suite) slopes of the linear plots of Log P values with the number of carbon atoms (N = 2–11). Eight families of linear organic compounds were investigated: carboxylic acids, perfluorinated carboxylic acids, sulfonic acids and perfluorinated sulfonic acids, together with their corresponding conjugate bases.


Octanol–water partition coefficients Log P Kow Linear perfluorinated compounds Carboxylic acids Perfluorinated carboxylic acids Sulfonic acids Perfluorinated sulfonic acids Conjugate bases  



The authors gratefully acknowledge the Natural Sciences and Engineering Research Council of Canada (NSERC) for financial support and would like to thank Information Technology Services at Thompson Rivers University.

Supplementary material

214_2015_1784_MOESM1_ESM.docx (312 kb)
Supplementary material 1 (DOCX 311 kb)


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© Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of VictoriaVictoriaCanada
  2. 2.Department of ChemistryThompson Rivers UniversityKamloopsCanada

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