Document ID: EPA-HQ-OPPT-2002-0051-0027
Agency: epa
Document Type: Supporting & Related Material
Title: 
Posted Date: 2006-03-07T05:00Z

Analytical
Data
Summary
PFOS,
Primary
Standard
­
Test
Control
Reference
#TCR­
00017­
046
SOLUBILITY
IN
WATER,
NATURAL
SEAWATER,
AN
AQUEOUS
SOLUTION
OF
3.5%
SODIUM
CHLORIDE,
AND
N­
OCTANOL
WITH
SUBSEQUENT
CALCULATION
OF
THE
N­
OCTANOL:
WATER
PARTITION
COEFFICIENT
(&,)
OF
PFOS
FOR
EACH
OF
THE
AQUEOUS
MATRICES
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
BACK
TO
MAIN
TABLE
OF
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
BACK
TO
MAIN
LIST
OF
TABLES
Table
1
.

Table
2
.

Table
3
.

Table
4
.
Characterization
of
the
Test
Substance
and
Analytical
Reference
Substance
...................
5
Description
of
Test
Systems
...............................................................................................
5
Solubi1:
ity
of
PFOS
TCR­
00017­
046
....................................................................................
6
Calculated
log
K,
for
PFOS
(TCR­
00017­
046)
in
Various
Aqueous
Matrices
...................
7
Analytical
Data
Summary.
Page
3
of
8
BACK
TO
MAIN
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.

TEST
SUBSTANCE
POTASSIUM
PERFLUOROOCTANESULFONATE
(PFOS)
#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
BACK
TO
MAIN
PFOS,
Test
Control
Reference
#TCR­
00017­
046
Table
1.
Characterization
of
the
Test
Substance
and
Analytical
Reference
Substance
I
Re­
ctystallized
by
George
Moore,
3M
I
Specialty
Materials,
Bldg.
236­
1
B­
I
0
I
SynQuest
Labs
0
1­
01
­201
0
Not
Available
Storage
C,
onditions
Frozen
Frozen
TCR­
00017­
047
Lot
#Q75­
30
TCR­
00017­
046
3M
Laboratory
Identification
I
Phvsical
DescriDtion
I
White
Powder
I
White
Powder
I
I
Purity
I
*
97.9%
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.

TEST
SYSTEMS
Table
2.
Description
of
Test
Systems
Aldrich
Millipore
System
EM
Science
Ocean
Scientific
International
Expiration
Date
2005
201
0
11/
01/
01
Storaae
Conditions
Ambient
Ambient
Ambient
Flammable
Cabinet
[3McaboratOry­­­
1
NA
Identification
Nurnber
I
I
TN­
A:
4193
I
TN­
A:
2458
I
TN­
A:
4703
I
Purity/
Grade
I
ASTMTypeI
I
Salinity35
I
ACS
Grade
I
99%+
HPLC
Grade
I
SUMMARY
OF
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
BACK
TO
MAIN
Table
3.
Solubility
of
PFOS
TCR­
00017­
046
Natural
Seawater
Aqueous
Solution
of
3.5%
Sodium
Chloride
I
ASTM
Type
I
Water
I
680
pg/
mL
*
I
12.4
pg/
mL
**

20.0
pg/
mL
**

n­
Octanol
56.0
pg/
mL
***

All
solubility
determinations
of
PFOS
TCR­
00017­
046
were
conducted
at
22­
25
OC.

DETERMINATION
OF
THE
PARTITION
COEFFICIENT
(N­
OCTANOL/
WATER)
OF
PFOS
(TCR­
00017­
046)
FOR
EACH
OF
THE
AQUEOUS
MATRICES
United
States
Environmental
Protection
Agency
OPPTS
830.7550,
"Partition
Coefficient
(n­
OctanolNVater),
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
BACK
TO
MAIN
Table
4.
Calculated
log
kW
for
PFOS
(TCR­
00017446)
in
Various
Aqueous
Matrices
I
ASTM
Type
I
Water
680
pg/
mL
­1.08
12.4
pg/
mL
0.65
20.0
pg/
mL
0.45
Natural
Seawater
3.5%
Sodium
Chloride
METHOD
SUMMARIES
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
Perfluorooctanesulfonate
or
Other
Fluorochemicals
in
Waste
Stream
or
Water
Extracts
Using
HPLC­
Electrospray/
Mass
Spectrometry".

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.

2.

3.

4.
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.

OECD
105:
Water
Solubility.
Adopted
27July,
1995.

Product
Properties
Test
Guidelines
Office
of
Prevention,
Pesticides
and
Toxic
substances
(OPPTS)
830.7550
Partition
Coefficient
(n­
OctanolNVater),
Shake
Flask
Method,
August
1996.

OECD
107:
lPartition
Coefficient
(n­
octanoVwater):
Shake
Flask
Method.

Analytical
Data
Summary,
Page
7
of
8
BACK
TO
MAIN
SIGNATURE
PAGE
We
certify
that
this
summary
report
is
a
true
and
complete
representation
of
the
data:

/­
Mark
E.
Ellefson
Project
Lead
William
K.
Reagen
Laboratory
Manager
Date
Analytical
Data
Summary,
Page
8
of
8
BACK
TO
MAIN