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Analytical Data Summary
PFOS, Primary Standard - Test Control Reference #TCR-00017-046
SOLUBILITY IN WATER, NATURASLEAWATER, AN AQUEOUSSOLUTION OF 3.5% SODIUM CHLORIDE, AND N-OCTANOWL ITH SUBSEQUENT CALCULATION OF THE N-OCTANOL:WATER
PARTITION COEFFICIENT (&,) OF PFOS FOR EACH OF THE AQUEOUSMATRICES
Author
Mark E. Ellefson
Completion Date
Date of signing
Performing Laboratory
3M Environmental Laboratory Building 2-3E-09 935 Bush Avenue
St. Paul, MN 55106
Project Identification
Summary of Data Presented in Accordance with 3M Enivironmental Laboratory Study # FACT-TCR002 (LIMS #E00-1716)
Centre Analytical Laboratories Study # 023-021
Total Number of Pages 8
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TABLEOF CONTENTS
Introduction......................................................................................................................................... 4 Purpose .............................................................................................................................................. 4 Test Substance .................................................................................................................................. 4 Test Systems ..................................................................................................................................... 5 Summary of PFOS (TCR-00017-046) Solubility ................................................................................ 5
Determination of the Partition Coefficient (n-octanoVwater) of PFOS (TCR-00017-046) for each of
the Aqueous Matrices ........................................................................................................................ 6 Method Summaries ............................................................................................................................ 7 References ......................................................................................................................................... 7 Signature Page................................................................................................................................... 8
Analytical Data Summary. Page 2 of 8
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LISTOF TABLES
Table 1. Characterization of the Test Substance and Analytical Reference Substance ...................5 Table 2. Description of Test Systems ............................................................................................... 5 Table 3. Solubi1:ityof PFOS TCR-00017-046 .................................................................................... 6 Table 4. Calculated log K, for PFOS (TCR-00017-046) in Various Aqueous Matrices ...................7
Analytical Data Summary. Page 3 of 8
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INTRODUCTION
Solubility is an wwironmentally significant parameter because the spatial and temporal movement (mobility) of a substance through the environment is largely determined by its solubility in water. Water-soluble substances gain ready access to humans and other living organisms. The knowledge of the solubility of a substance in water is a prerequisite for testing biological degradation and bioaccumulation in water and many other tests. Solubility data can also be used for comparative and modeling purposes. Another significent parameter, the n-octanoVwater partition coefficient (KO,), is defined as the ratio of the equilibriurn concentrations of a dissolved substance in a two-phase system consisting of two largely immiscible solvents. The partition coefficient of a substance between water and a lipophilic solvent (n-octanol) is one model variable which may be used to describe both the transfer of a substance from the aquatic environment into an organism and the potential bioaccumulatiori of the substance. Studies have shown there is a highly significant relationship between the partition coefficient of different substances in the system n-octanoVwater and their bioaccumulatiori in fish, as described by Neely, W.B., et al. "Partition Coefficients to Measure Bioconcentration Potential of Organic Chemicals in Fish"; Environmental Science and Technology 8:1113 (1975).
PURPOSE
The purpose of this analytical data summary is to combine the solubility data for PFOS (TCR-00017-046) in ASTM Type I water, natural seawater, an aqueous solution of 3.5% sodium chloride, and n-octanol into a single document. This data was previously reported in 3M Environmental L.aboratory Reports #E00-1716 Phase: Solubility of PFOS in Water, #E00-1716 Phase: Solubility of PFOS in Natural Seawater and an Aqueous Solution of 3.5% Sodium Chloride, and #EE00-1716 Phase: Solubility of PFOS in n-Octanol. In addition, calciAations were performed to determine the n-octano1:water partition coefficient (KO,) for PFOS (TCR-00017-046) in each of the aqueous matrices. The calculated KO, values are also presented in this document.
TESTSUBSTANCE
POTASSIUMPERFLUOROOCTANESULFO(PNFAOTES)
#TCR-00017-046
CAS Number: 2795-39-3
Chemical Formula: C,F$303K
Molecular Weight: 538.22 g/mol
Analytical Data Summary, Page 4 of 8
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PFOS, Test Control Reference #TCR-00017-046 Table 1. Characterizationof the Test Substanceand Analytical ReferenceSubstance
I
Re-ctystallizedby George Moore, 3M Specialty Materials, Bldg. 236-1B-I0
I
SynQuest Labs
I
0 1-01-2010
Not Available
Storage C,onditions
Frozen
Frozen
3M Laboratory Identification
I Phvsical DescriDtion
I Purity
TCR-00017-046
II White Powder * 97.9%
TCR-00017-047 Lot #Q75-30
I White Powder
I
I
*The punty of the PFOS used in 3M Environmental Laboratory Report #E00-1716 was determined to be 97.9%. The punty of THPFOS (i:unently being determined by Centre Analytical Laboratory) will not affect any analytical findings. The same lots/source 0 1 both compounds were used throughout the entire study.
TESTSYSTEMS
Table 2. Description of Test Systems
Expiration Date
[3McaboratOry---1 StoraaeConditions Identification Nurnber
I Purity/Grade
Millipore System
Ambient NA
I ASTMTypeI
Ocean Scientific International
2005
I
Ambient TN-A: 4193
I Salinity35
EM Science
201 0
I
Ambient TN-A: 2458
I ACS Grade
Aldrich 11/01/01
I I Flammable Cabinet TN-A: 4703
I 99%+ HPLC Grade I
SUMMAROYF PFOS (TCR-00017-046) SOLUBILITY
The approximate solubility of PFOS (TCR-00017-046)was determined in each of the solvents by performing a sollubility screen test, followed by a quantitative solubility determination via Shake Flask Method. Results are presented in table 3:
Analytical Data Summary, Page 5 of 8
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Table 3. Solubility of PFOS TCR-00017-046
I
ASTM Type I Water
I
680 pg/mL *
I
Natural Seawater
12.4 pg/mL **
Aqueous Solution of 3.5% Sodium Chloride
20.0 pg/mL **
n-Octanol
56.0 pg/mL ***
All solubility determinations of PFOS TCR-00017-046 were conducted at 22-25 OC.
DETERMINATIOOFNTHE PARTITION COEFFICIENT (N-OCTANOL/WATER) OF PFOS (TCR-00017-046) FOR EACH OF THE AQUEOUSMATRICES
United States Environmental Protection Agency OPPTS 830.7550, "Partition Coefficient (nOctanolNVater), Shake Flask Method" and OECD 107, "Partition Coefficient (n-octanol/water): Shake Flask Method" guidelines define partition coefficient (K) as the ratio of the equilibrium concentrations of a dissolved substance in a two-phase system consisting of two largely immiscible solvents. In the case of n-octanol and water,
The partition coefficient (K) is the dimensionless quotient of two concentrations, and is usually expressed as its logarithm to base I O .
OPPTS and OECD guidelines for the determination of partition coefficient (n-octanoVwater) by shake flask method state the method is not applicable to strong acids and bases, metal complexes, substances which react with the solvent, or surface-active agents. Measurements should be made on ionizable substances in their non-ionized form (free acid or free base) only by using an appropriate buffer with a pH below the pK for a free acid or above the pK for a free base.
The physical properties of PFOS do not allow one to determine the partition coefficient by the shake flask method. However, individual solubility determinations of PFOS in water, natural seawater, an aqueous solution of 3.5% sodium chloride, and n-octanol have been conducted. The partition coefficient (n-octanol/water) was determined mathematically for each of the aqueous matrices. Results are summarized in Table 4.
Analytical Data Summary, Page 6 of 8
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Table 4. Calculatedlog kW for PFOS (TCR-00017446)in VariousAqueous Matrices
I ASTM Type I Water
Natural Seawater
680 pg/mL
-1.08
12.4 pg/mL
0.65
3.5% Sodium Chloride
20.0 pg/mL
0.45
METHODSUMMARIES
The solubility determination of PFOS (TCR-00017-046) in each of the solvents was performed according to United States Environmental Protection Agency OPPTS 830.7840, "Water Solubility: Column Elution Method; Shake Flask Method" and OECD 105, "Water Solubility" Guidelines, using the 3M Erivironmental Laboratory methods ETS-8-170.0 "Solubility Screen Test: Approximate Solubility Determination of a Test Substance in Various Solvents;" and ETS-8-172.0 "Shake Flask Method; Solubility Determination of a Test Substance in Various Solvents". All analyses were performed according to the 3M Environmental Laboratory method ETS-8-155.0 "Analysis of Perfluorooctanesulfonateor Other Fluorochemicals in Waste Stream or Water Extracts Using HPLC-Electrospray/MassSpectrometry".
The n-octanoVwater coefficient determinations of PFOS (TCR-00017-046) in each of the aqueous matrices were calculated according to United States Environmental Protection Agency OPPTS 830.7550 "Partition Coefficient (n-OctanolNVater), Shake Flask Method" and OECD 107, "Partition Coefficient (n-octanoVwater): Shake Flask Method" Guidelines.
REFERENCES
1. Fate, Transport and Transformation Test Guidelines Office of Prevention, Pesticides and Toxic Substances (OPPTS) 830.7840 Water Solubility: Column Elution Method; Shake Flask Method. EPA 712-C-96-041, August 1996.
2. OECD 105: Water Solubility. Adopted 27July, 1995.
3. Product Properties Test Guidelines Office of Prevention, Pesticides and Toxic substances (OPPTS) 830.7550 Partition Coefficient (n-OctanolNVater), Shake Flask Method, August 1996.
4. OECD 107:lPartition Coefficient (n-octanoVwater): Shake Flask Method.
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SIGNATURPEAGE
We certify that this summary report is a true and complete representationof the data:
Mark E. Ellefson Project Lead
/-
William K. Reagen Laboratory Manager
Date
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