Document ID: EPA-HQ-OPPT-2002-0025-0031
Agency: epa
Document Type: Supporting & Related Material
Title: 
Posted Date: 2002-10-17T04:00Z

Information
Needed
to
Run
the
PBT
Profiler
Chemical
Identity
The
PBT
Profiler
requires
a
chemical
name
and
ID
Number
for
each
chemical
profiled.
The
preferred
ID
number
is
a
chemical's
CAS
Registry
Number,
although
the
PBT
Profiler
will
accept
any
combination
of
letters,
characters,
and
numbers
as
an
identifier.
Chemical
names
can
be
in
any
format
up
to
120
characters
in
length.

Chemical
Structure
The
PBT
Profiler
predictions
are
determined
using
structure­
based
estimation
methods.
The
chemical
structure
of
the
chemical
you
want
to
profile
is,
therefore,
required
in
order
to
use
the
PBT
Profiler.
The
chemical
structure
is
entered
into
the
PBT
Profiler
by
using
its
SMILES
notation,
a
line­
entry
system
based
on
elemental
symbols.

For
those
unfamiliar
with
SMILES
notation,
online
help
is
available.
Another
method
for
generating
a
SMILES
notation
is
by
using
the
export
feature
available
on
many
commercial
chemistry
drawing
programs.
If
you
have
a
chemistry
drawing
program
on
your
PC,
you
can
"cut"
out
the
SMILES
notation
and
"paste"
it
into
the
PBT
Profiler.

The
PBT
Profiler
has
a
number
of
features
to
help
users
enter
their
chemical
structure.
A
lookup
database,
based
on
a
chemical's
CAS
Registry
number,
contains
SMILES
notations
for
over
100,
000
chemicals.
Note:
some
of
the
chemicals
in
the
lookup
database
have
experimental
data
available
and
should
not
be
profiled.
The
PBT
Profiler
also
contains
a
structure
drawing
interface
that
does
not
require
any
plug­
ins
or
add­
ons.
This
interface
automatically
converts
a
chemical
structure
(drawn
on
the
web
page)
to
its
SMILES
notation.

General
Chemical
Information
Users
are
required
to
have
general
information
on
the
nature
and
reactivity
of
their
chemical
to
establish
if
it
can
not
be
profiled.
Chemicals
that
rapidly
hydrolyze
or
are
highly
reactive
cannot
be
profiled.
Chemicals
that
have
a
high
molecular
weight
(>
1,000),
are
of
unknown
or
variable
composition,
or
contain
any
metallic
elements
also
cannot
not
be
profiled.
More
information
on
why
these
chemicals
should
not
be
profiled
is
available.

Chemical
Composition
The
PBT
Profiler
is
designed
for
discrete
organic
chemicals
although
many
chemical
products
and
feedstocks
are
a
mixture
of
closely
related
compounds.
Mixtures
can
not
be
run
through
the
PBT
Profiler.
A
single,
discrete
organic
compound
representative
of
the
mixture
may
be
used
although
the
results
should
be
interpreted
with
great
caution.
Representative
components
of
a
mixture
should
only
be
profiled
after
an
expert
familiar
with
environmental
fate
and
toxicity
relationships
has
been
consulted.
Assistance
is
available
from
the
developers
of
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