Document ID: EPA-HQ-OPPT-2002-0025-0028
Agency: epa
Document Type: Supporting & Related Material
Title: 
Posted Date: 2002-10-17T04:00Z

Chemicals
that
Should
Not
be
Profiled
[Chemicals
with
Experimental
Data]
[Inorganic
Chemicals]
[Chemicals
that
Rapidly
Hydrolyze]
[Salts
(Organic
Salts)]
[Organo
Metallic
Compounds]
[Highly
Reactive
Chemicals]
[High
Molecular
Weight
Compounds]
[Chemicals
with
Unknown
or
Variable
Composition]
[Mixtures]
[Surfactants]

There
are
a
number
of
chemical
classes
that
should
not
be
investigated
using
the
current
version
of
the
PBT
Profiler.
Important
classes
of
chemicals
that
should
not
be
profiled
are
provided
below.
This
is
not
an
exhaustive
list.
Expert
assistance
is
available
from
the
developers
of
the
PBT
profiler.

Chemicals
With
Experimental
Data
Chemicals
with
experimental
data
should
not
be
run
through
the
PBT
Profiler.
Experimental
data
should
always
be
used
in
preference
to
estimations
when
identifying
P2
opportunities.

Inorganic
Chemicals
The
estimation
methods
used
for
the
PBT
profiler
were
designed
and
developed
for
organic
chemicals.
Inorganic
chemicals
will
not
provide
reliable
results
and
should
not
be
profiled.
This
category
of
chemicals
includes
inorganic
salts,
such
as
sodium
chloride
(NaCl)
or
potassium
permanganate
(KMnO4).

Chemicals
that
Rapidly
Hydrolyze
These
chemicals
should
not
be
profiled
because
they
rapidly
react
with
water
and
are
converted
to
other
substances.
Because
they
react
so
quickly
with
water,
the
estimation
methods
used
by
the
PBT
profiler
were
not
designed
to
work
with
this
class
of
chemicals.
The
likely
result
is
that
the
persistence
of
the
chemical
will
not
be
accurately
predicted
because
the
importance
of
hydrolysis
will
not
be
taken
into
account.

Organic
chemical
classes
that
are
known
to
rapidly
hydrolyze
include:

 
Acid
Halides
 
Isocyanates
 
Sulfonyl
Chlorides
 
Siloxanes
 
alpha­
Chloro
ethers
Many
other
chemical
classes
are
known
to
rapidly
hydrolyze.
If
you
suspect
that
your
chemical
will
react
rapidly
with
water,
the
results
of
the
PBT
profiler
should
be
used
with
caution
and
only
after
review
by
a
trained
expert
in
chemical
hydrolysis
and
environmental
fate
processes.
Assistance
is
available
from
the
developers
of
the
PBT
profiler.

If
you
have
a
chemical
that
rapidly
hydrolyzes,
then
the
hydrolysis
products
can
be
run
through
the
PBT
Profiler.
This
will
provide
an
indication
of
the
potential
affects
associated
with
the
release
of
your
chemical
to
the
environment.

Salts
(Organic
Salts)

The
PBT
profiler
will
provide
results
for
organic
salts;
however,
the
results
for
these
chemicals
cannot
be
validated
because
of
the
limited
experimental
data
available
on
these
compounds.
The
physical/
chemical
properties
and
environmental
fate
of
a
small
number
of
organic
salts
are
well
documented
in
the
environmental
literature.
Therefore,
only
the
following
organic
salts
should
be
profiled:

 
Sodium
(Na)
salts
 
Potassium
(K)
salts
 
Ammonium
(NH4
+
)salts
Salts
of
the
other
group
I,
group
II,
transition
metal,
actinide,
and
lathanide
cations
should
not
be
profiled.
If
your
chemical
contains
on
of
these
cations,
contact
the
developers
of
the
PBT
profiler
for
assistance.

Organo
Metallic
Compounds
Organo
metallic
compounds
should
not
be
run
through
the
PBT
profiler
because
the
estimation
methods
it
uses
were
not
developed
for
this
class
of
compounds.

Highly
Reactive
Compounds
Chemicals
that
are
known,
or
suspected
to,
react
instantaneously
upon
contact
with
air
or
those
expected
to
decompose
at
or
near
room
temperature
should
not
be
profiled.
The
PBT
Profiler
was
not
designed
for
this
class
of
chemicals.

High
Molecular
Weight
Compounds
Polymers
and
chemicals
with
a
molecular
weight
greater
than
1,000
should
not
be
profiled
as
the
physical
property
estimation
methods
were
not
developed
for
these
types
of
compounds.

Chemicals
with
Unknown
or
Variable
Composition
The
PBT
Profiler
was
developed
for
discrete
organic
chemicals.
That
is,
organic
chemicals
that
can
be
represented
by
a
single,
precisely
known
chemical
structure.
If
the
compound
has
a
variable
composition,
(such
as
reaction
products
that
change
dependent
on
the
reaction
conditions,
oligomers,
natural
fats,
and
similar
compounds),
then
the
results
provided
by
the
PBT
Profiler
may
not
accurately
reflect
the
actual
results
expected
for
the
commercial
product.

The
PBT
Profiler
uses
a
discrete
chemical
structure
as
its
input.
If
a
chemical
with
unknown
or
variable
composition
compound
is
profiled,
then
a
representative
structure
must
have
been
entered.
It
is
possible
that
the
representative
structure
may
not
accurately
reflect
the
commercial
product
and,
therefore,
the
PBT
Profiler
results
may
not
be
accurate.
If
you
have
a
chemical
of
unknown
or
variable
composition
that
you
think
can
be
run
through
the
PBT
Profiler,
you
can
contact
the
developers
of
the
PBT
profiler
for
assistance.

Mixtures
Mixtures
cannot
be
run
through
the
PBT
Profiler
because
it
uses
a
single,
discrete
chemical
structure
as
its
input.
If
the
chemical
you
want
to
profile
is
a
mixture
of
discrete
organic
substances,
then
each
substance
can
be
run
through
the
PBT
Profiler
separately
and
the
result
can
be
compared
and
contrasted.
If
there
is
one
component
of
a
mixture
that
predominates,
then
it
may
be
used
to
represent
the
entire
mixture
(i.
e.,
a
representative
structure
can
be
entered).
If
this
procedure
is
performed,
the
results
should
be
interpreted
with
caution,
as
other
components
of
the
mixture
may
possess
singificantly
different
persistence,
bioaccumulative,
and
toxicity
properties.
If
you
need
to
run
a
mixture
through
the
PBT
Profiler,
and
require
assistance,
contact
the
developers
of
the
PBT
Profiler
Surfactants
Surfactants
should
not
be
run
through
the
PBT
Profiler.
Surfactants
do
not
typically
dissolve
in
water
and,
instead,
they
tend
to
form
dispersions.
Because
they
form
dispersion,
their
water
solubility
and
other
environmental
fate
parameters
cannot
be
accurately
estimated
using
the
methodology
employed
by
the
PBT
Profiler.

Developed
by
the
Environmental
Science
Center
under
contract
to
the
Office
of
Pollution
Prevention
and
Toxics
,
U.
S.
Environmental
Protection
Agency
Computer
Resources
Donated
by
Syracuse
Research
Corporation
Ver
0.
911
BetaR
Restricted
Access
Last
Updated
April
18,
2001