PMID- 24491038
OWN - NLM
STAT- MEDLINE
DCOM- 20151020
LR  - 20181202
IS  - 1520-5851 (Electronic)
IS  - 0013-936X (Linking)
VI  - 48
IP  - 5
DP  - 2014
TI  - Predicting partition coefficients of Polyfluorinated and organosilicon compounds 
      using polyparameter linear free energy relationships (PP-LFERs).
PG  - 2776-84
LID - 10.1021/es405091h [doi]
AB  - The environmental behavior, fate, and effects of polyfluorinated compounds (PFCs) 
      and organosilicon compounds (OSCs) have received increasing attention in recent 
      years. In this study, polyparameter linear free energy relationships (PP-LFERs) 
      were evaluated for predicting partition coefficients of neutral PFCs and OSCs, 
      using experimental data for fluorotelomer alcohols (FTOHs) and cyclic volatile 
      methylsiloxanes (cVMS) reported in the literature and measured newly for this 
      work. It was found that the recently proposed PP-LFER model that uses the McGowan 
      characteristic volume (V), the logarithmic hexadecane-air partition coefficient 
      (L), and three polar interaction descriptors can accurately describe partition 
      coefficients of PFCs and OSCs. The prediction errors were <1 log unit when 
      literature descriptors were used, and the errors were reduced to <0.2 log units 
      on average by further optimization of the descriptors. Surprisingly, the 
      conventional forms of PP-LFERs that include the excess molar refraction (E) 
      sometimes led to substantial errors (>1 log unit) even with optimized parameters. 
      The system parameters for octanol-water, air-water, octanol-air, oil-water, 
      liposome-water, and organic carbon-water partition coefficients as well as the 
      solute descriptors for FTOHs and cVMS were recalibrated in this work, which 
      should provide even more reliable predictions of partition coefficients. The 
      results also confirm the consistency of the published experimental partition 
      coefficients for FTOHs and cVMS.
FAU - Endo, Satoshi
AU  - Endo S
AD  - Department of Analytical Environmental Chemistry, UFZ, Helmholtz Centre for 
      Environmental Research , Permoserstrasse 15, D-04318 Leipzig, Germany.
FAU - Goss, Kai-Uwe
AU  - Goss KU
LA  - eng
PT  - Journal Article
DEP - 20140211
PL  - United States
TA  - Environ Sci Technol
JT  - Environmental science & technology
JID - 0213155
RN  - 0 (Alcohols)
RN  - 0 (Fluorocarbons)
RN  - 0 (Hydrocarbons, Fluorinated)
RN  - 0 (Liposomes)
RN  - 0 (Octanols)
RN  - 0 (Olive Oil)
RN  - 0 (Organosilicon Compounds)
RN  - 0 (Phosphatidylcholines)
RN  - 0 (Plant Oils)
RN  - 059QF0KO0R (Water)
RN  - TE895536Y5 (1-palmitoyl-2-oleoylphosphatidylcholine)
SB  - IM
MH  - Air
MH  - Alcohols/chemistry
MH  - Fluorocarbons/chemistry
MH  - Hydrocarbons, Fluorinated/*chemistry
MH  - Liposomes/chemistry
MH  - *Models, Chemical
MH  - Octanols/chemistry
MH  - Olive Oil
MH  - Organosilicon Compounds/*chemistry
MH  - Phosphatidylcholines/chemistry
MH  - Plant Oils/chemistry
MH  - Water/chemistry
EDAT- 2014/02/05 06:00
MHDA- 2015/10/21 06:00
CRDT- 2014/02/05 06:00
PHST- 2014/02/05 06:00 [entrez]
PHST- 2014/02/05 06:00 [pubmed]
PHST- 2015/10/21 06:00 [medline]
AID - 10.1021/es405091h [doi]
PST - ppublish
SO  - Environ Sci Technol. 2014;48(5):2776-84. doi: 10.1021/es405091h. Epub 2014 Feb 
      11.