Document ID: EPA-HQ-OEI-2005-0009-0002
Agency: epa
Document Type: Supporting & Related Material
Title: 
Posted Date: 2005-08-16T04:00Z

CHEMICAL
IDENTIFICATION
DATA
STANDARD
Standard
No.:
1­
19938
Version
2
­
FINAL
DRAFT
July
26,
2005
This
data
standard
is
produced
by
the
Environmental
Data
Standards
Council
(
EDSC)

The
Environmental
Data
Standards
Council
(
EDSC)
is
a
partnership
among
EPA,
States
and
Tribal
partners
to
promote
the
efficient
sharing
of
environmental
information
through
the
development
and
adoption
of
data
standards.
More
information
about
the
EDSC
is
available
at
www.
envdatastandards.
net.
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
2
Foreword
The
Environmental
Data
Standards
Council
(
EDSC)
identifies,
prioritizes,
and
pursues
the
creation
of
data
standards
for
those
areas
where
information
exchange
standards
will
provide
the
most
value
in
achieving
environmental
results.
The
Council
involves
Tribes
and
Tribal
Nations,
state
and
federal
agencies
in
the
development
of
the
standards
and
then
provides
the
draft
materials
for
general
review.
Business
groups,
non­
governmental
organizations,
and
other
interested
parties
may
then
provide
input
and
comment
for
Council
consideration
and
standard
finalization.
Draft
and
final
standards
are
available
at
http://
www.
envdatastandards.
net.

1.0
INTRODUCTION
The
Chemical
Identification
Data
Standard
defines
the
required
information
for
identification
of
chemical
substances
of
interest
to
EPA.
This
update
to
the
data
standard
provides
five
mandatory
and
fifteen
optional
data
elements
for
chemical
substance
identification.
The
mandatory
data
group
includes
EPA
Chemical
tracking
Number,
Chemical
Abstracts
Registry
Number,
Chemical
Substance
Systematic
Name,
EPA
Chemical
Registry
Name
and
EPA
Chemical
Identifier.
The
optional
data
elements
provide
additional
identification
information
about
a
chemical
substance
or
chemical
grouping.

1.1
Scope
This
data
standard
includes
the
data
groupings
needed
to
consistently
and
unambiguously
identify
chemical
substances
regulated
by
EPA.

1.2
References
to
Other
Data
Standards
This
standard
relies
on
other
standards
to
make
it
complete
and
provide
the
necessary
support.
As
such
users
should
consider
the
references
to
other
data
standards
noted
below
as
integral
to
the
Chemical
Identification
Data
Standard.
These
include:

 
ESAR:
Analysis
and
Results
[
Final
Draft
Version
1.0]
Data
Standard
1.3
Terms
and
Definitions
Term
Definition
Chemical
Substance
An
organic
or
inorganic
material
that
can
be
categorized
and
defined
for
the
purposes
of
this
standard
as
one
of
the
following:
a
single
fullydefined
chemical
substance;
a
chemical
species;
a
chemical
substance
of
known
composition;
a
chemical
substance
of
variable
composition;
a
chemical
substance
of
unknown
composition;
or
a
generic­
confidential
business
information
(
CBI)
chemical
substance.

Substance
Registry
System
The
Substance
Registry
System
(
SRS)
is
the
official
United
States
Environmental
Protection
Agency
(
US
EPA)
repository
and
reference
database
of
names
and
other
identifiers
for
substances
and
substance
groupings
of
interest
to
the
Agency.
The
SRS
provides
tools
for
search
and
retrieval
of
substance
identification
data,
directly
through
its
own
Web
interface
as
well
as
through
active
linkages
from
other
data
systems.
The
SRS
is
intended
to
facilitate
substance
data
integration
among
US
EPA
and
its
external
stakeholders
and
partners.
(
http://
www.
epa.
gov/
srs/).
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
3
1.4
Implementation
Users
are
encouraged
to
use
the
XML
registry
housed
on
the
Exchange
Network
Web
site
to
download
schema
components
for
the
construction
of
XML
schema
flows
(
http://
www.
exchangenetwork.
net).

1.5
Document
Format
The
structure
of
this
document
is
briefly
described
below:

a.
Section
2.0
Chemical
Identification
Diagram,
illustrates
the
principal
data
groupings
contained
within
this
standard.

b.
Section
3.0
Chemical
Identification
Data
Standards
Table
provides
information
on
the
high
level,
intermediate
and
elemental
Chemical
Identification
data
groupings.
Where
applicable,
for
each
level
of
this
data
standard
a
definition,
XML
tag,
note(
s),
example
list
of
values
and
format
are
provided.
The
format
column
may
include
the
number
of
characters
for
the
associated
data
element,
where
"
A"
specifies
alphanumeric
and
"
N"
designates
numeric.

c.
Data
Standard
Numbering:
For
purposes
of
clarity
and
to
enhance
understanding
of
data
grouping
hierarchy
and
relationships,
each
data
group
is
numerically
classified
from
the
primary
to
the
elemental
level.
d.
Code
and
Identifier
metadata:
Based
on
the
business
need,
additional
metadata
may
be
required
to
sufficiently
describe
an
identifier
or
a
code.
A
note
regarding
this
additional
metadata
is
included
in
the
notes
column
for
identifier
and
code
elements.
Additional
metadata
for
identifiers
may
include:

 
Code
List
Identifier,
which
is
a
standardized
reference
to
the
context
or
source
of
the
set
of
codes
Additional
metadata
for
codes
may
include:

 
Code
List
Identifier,
which
is
a
standardized
reference
to
the
context
or
source
of
the
set
of
codes
 
Code
List
Version
Identifier,
which
identifies
the
particular
version
of
the
set
of
codes.

 
Code
List
Version
Agency
Identifier,
which
identifies
the
agency
responsible
for
maintaining
the
set
of
codes
 
Code
List
Name,
which
describes
the
corresponding
name
for
which
the
code
represents
e.
Appendix
A,
lists
the
references
for
Chemical
Identification
data
standard.

f.
Appendix
B,
Chemical
Identification
Data
Structure
Diagram
illustrates
the
hierarchical
classification
of
the
Chemical
Identification
data
standard.
This
diagram
enables
business
and
technical
users
of
this
standard
to
quickly
understand
its
general
content
and
complexity.
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
4
2.0
CHEMICAL
IDENTIFICATION
DIAGRAM
The
figure
below
illustrates
the
major
data
groups
associated
with
the
Chemical
Identification
Data
Standard.

1.0
Mandatory
Chemical
Identification
2.0
Optional
Chemical
Identification
Chemical
Identification
Data
Standard
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
5
3.0
CHEMICAL
IDENTIFICATION
DATA
STANDARDS
TABLE
1.0
Mandatory
Chemical
Identification
Definition:
Mandatory
information
required
for
identification
and
designation
about
the
chemical
substance.

Relationship:
None.

Notes:
None.

XML
Tag:
MandatoryChemicalIdentification
Name
Definition
Notes
Format
XML
Tag
1.1
EPA
Chemical
Internal
Tracking
Number
The
unique
record
number
assigned
to
a
chemical
substance
or
a
chemical
grouping
for
tracking
within
EPA
systems.
This
data
element
is
mandatory.
It
is
an
electronic
key
that
facilitates
data
exchange
with
the
Substance
Registry
System
(
SRS)
and
other
EPA
databases.
This
identification
number
must
be
obtained
from
the
SRS.
A
EPAChemicalIn
ternalTrackingN
umber
1.2
Chemical
Abstracts
Service
Registry
Number
The
unique
number
assigned
by
Chemical
Abstracts
Service
(
CAS)
to
a
chemical
substance.
This
is
mandatory
where
that
number
exists
or
can
be
assigned.

Example
List
of
Values:

 
67­
66­
3
for
Chloroform
 
7439­
92­
1
for
Lead
 
108­
88­
3
for
Toluene
A
CASRegistryNu
mber
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
6
Name
Definition
Notes
Format
XML
Tag
1.3
EPA
Chemical
Identifier
The
identifier
to
be
created
and
placed
in
the
SRS
for
each
chemical
substance
or
chemical
group
in
the
SRS
for
which
a
CAS
Registry
Number
does
not
exist
and
cannot
be
assigned.
This
identifier
is
mandatory
when
CAS
Registry
Number
does
not
exist.

Example
List
of
Values:

 
E761429
for
Copper
Compounds
 
E17075060
for
Polycyclic
Aromatic
Hydrocarbons,
High
Molecular
Weight
Note:
Based
on
the
business
need,

additional
metadata
may
be
required
to
sufficiently
describe
an
identifier.

This
additional
metadata
is
described
in
the
Introduction
section
1.5.
d.
A
EPAChemicalId
entifier
1.4
Chemical
Substance
Systematic
Name
A
standard
name
assigned
to
a
chemical
substance.
The
name
is
descriptive
of
the
molecular
composition
of
the
substance
if
the
composition
is
known.
If
a
CAS
number
exists
for
a
chemical
substance,
the
index
name
is
formulated
according
to
the
nomenclature
rules
set
forth
for
the
9
th
Collective
Indexing
Period.
This
is
mandatory
where
that
name
exists
or
can
be
assigned.

Example
List
of
Values:

 
Methane,
trichloro­

 
Lead,
tetraethyl­

 
Acetic
acid,
chloro­
A
ChemicalSubst
anceSystematic
Name
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
7
Name
Definition
Notes
Format
XML
Tag
1.5
EPA
Chemical
Registry
Name
The
name
EPA
has
selected
as
the
preferred
name
for
a
chemical
substance.
The
chemical
registry
name
cannot
be
assigned
to
all
chemical
substances
of
interest
to
the
Agency.
The
name,

however,
is
mandatory
for
all
chemical
groupings
and
for
chemical
substances
where
CAS
systematic
names
do
not
exist
and
cannot
be
assigned.

Example
List
of
Values:

 
Chloroform
 
Iodine
 
Anthracene
A
EPAChemicalRe
gistryName
2.0
Optional
Chemical
Identification
Relationship:
None.

Notes:
None.

XML
Tag:
OptionalChemicalIdentification
Name
Definition
Notes
Format
XML
Tag
2.1
EPA
Chemical
Registry
Name
Source
Text
The
source
of
the
EPA
chemical
registry
name.
Example
List
of
Values:

 
RCRA
 
CERCLIS
 
AQS
 
TRI
 
CWA311
A
EPAChemicalRe
gistryNameSour
ceText
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
8
Name
Definition
Notes
Format
XML
Tag
2.2
EPA
Chemical
Registry
Name
The
type
of
source
for
the
EPA
Chemical
Registry
Name.
Example
List
of
Values:

 
EPA
Regulation
Name
 
EPA
Data
System
Name
A
EPAChemicalRe
gistryName
2.3
Molecular
Formula
Text
The
formula
that
specifies
the
number
of
atoms
of
each
element
in
a
molecule
of
a
chemical
substance.
SRS
will
provide
a
complete
formula
for
all
single,
fully­
defined
chemical
substances,
or
a
partial
formula
for
mixtures
where
one
or
more
components
can
be
defined.

Example
List
of
Values:

 
Molecular
formula
for
Chloroform
is
CHCl3
 
SRS
matches
for
C2H4Cl2
are
Ethane,
1,1­
dichloro
and
Ethane,
1,2­
dichloro
and
Dichloroethane
(
mixture)
A
MolecularFormul
aText
2.4
Chemical
Substance
Formula
Weight
Quantity
The
sum
of
the
atomic
weights
of
constituent
atoms
in
a
chemical
substance.
SRS
will
provide
the
formula
weight
where
a
complete
molecular
formula
for
a
chemical
substance
exists.

Example
List
of
Values:

 
Formula
weight
for
Chloroform
is
119.38
 
Formula
weight
for
Heptachlor
is
373.32
A
ChemicalSubsta
nceFormulaWei
ghtQuantity
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
9
Name
Definition
Notes
Format
XML
Tag
2.5
Chemical
Substance
Type
Name
A
descriptive
name
for
types
of
chemical
substances.
SRS
will
store
this
name
for
regulatory
chemical
classes.

Example
List
of
Values:

 
Organic
Substances
 
Radionuclide
A
ChemicalSubsta
nceTypeName
2.6
Chemical
Substance
Definition
Text
The
text
that
provides
clarification
to
the
identity
of
a
chemical
substance.
SRS
will
store
this
text
when
needed
to
completely,
uniquely
define
a
chemical
substance.

Example
List
of
Values:

 
Definition
for
Humic
Acid:

The
brown
polymeric
product
from
the
decomposition
of
organic
matter,

particularly
dead
plants.
This
combination
polymeric
product
may
contain
aromatic
and
heterocyclic
structures,
carboxylic
groups
and
nitrogen.
A
ChemicalSubsta
nceDefinitionTex
t
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
10
Name
Definition
Notes
Format
XML
Tag
2.7
Chemical
Substance
Linear
Structure
Code
The
code
that
represents
the
connectivity
of
atoms
in
a
molecule
of
a
chemical
substance
as
a
linear
formula,
such
as
Simplified
Molecular
Input
Line
Entry
System
(
SMILES).
SRS
will
store
this
code
for
all
single,

fully­
defined
chemical
substances,
and
a
partial
code
where
one
or
more
components
can
be
defined.

Example
List
of
Values:

 
SMILES
notation
for
Triethylamine
is
CCN(
CC)
CC
 
SMILES
notation
for
Ethanol
is
CCO
 
SMILES
notation
for
Propionic
acid
is
CCC(=
O)
O
Note:
Based
on
the
business
need,

additional
metadata
may
be
required
to
sufficiently
describe
an
identifier.

This
additional
metadata
is
described
in
the
Introduction
section
1.5.
d.
A
ChemicalSubsta
nceLinearStruct
ureCode
2.8
Chemical
Structure
Graphical
Diagram
A
graphical
representation
of
a
molecule
of
a
chemical
substance
as
a
two
or
three
dimensional
diagram.
SRS
will
provide
this
diagram
for
all
single,
fully­
defined
chemical
substances,
and
a
partial
representation
where
one
or
more
components
can
be
defined.
A
ChemicalStructu
reGraphicalDiag
ram
2.9
Chemical
Substance
Comment
Text
The
text
that
provides
additional
information
about
a
chemical
substance.
Example
List
of
Values:

 
Chlordane
with
CAS
No.
57­

74­
9
is
also
identified
by
CAS
No.
12789­
03­
6.
A
ChemicalSubsta
nceCommentTe
xt
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
11
Name
Definition
Notes
Format
XML
Tag
2.10
Chemical
Substance
Synonym
Name
The
name
that
is
used
as
an
alternative
for
representing
a
chemical
substance.
Example
List
of
Values:

 
Methoxyethane,
2­
methoxy­
2­

methylpropane,
and
tert­
butyl
methyl
ether
are
Synonyms
 
Ethanol,
Ethyl
alcohol
and
Ethyl
hydroxide
are
Synonyms
 
Vinyl
chloride,
Chloroethene
and
Ethylene
monochloride
are
Synonyms
A
ChemicalSubsta
nceSynonymNa
me
2.11
Chemical
Synonym
Source
Name
The
name
of
the
source
of
an
alternate
name
for
a
chemical
substance.
Example
List
of
Values:

 
RCRA
 
CERCLIS
 
AQS
A
ChemicalSynony
mSourceName
2.12
Chemical
Synonym
Name
The
name
that
identifies
the
circumstance
in
which
that
name
has
been
used.
Example
List
of
Values:

 
Iron
and
Steel
Industry
 
Pulp
and
Paper
Industry
 
Aniline
and
Leather
Manufacturing
A
ChemicalSynony
mName
2.13
Chemical
Synonym
Name
Status
The
name
that
documents
the
correctness
of
a
synonym
for
a
specific
chemical.
Example
List
of
Values:

 
Incomplete
 
Inaccurate
 
Ambiguous
A
ChemicalSynony
mNameStatus
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
12
Name
Definition
Notes
Format
XML
Tag
2.14
Chemical
Substance
Classification
Name
The
name
that
classifies
chemical
substances
according
to
structural
similarities.
Example
List
of
Values:

 
Carbamates
 
Thiophosphates
 
Freons
A
ChemicalSubsta
nceClassification
Name
2.15
Chemical
Preferred
Acronym
Name
The
name
the
US
EPA
has
selected
as
the
preferred
acronym
or
otherwise
abbreviated
name
in
the
SRS
for
a
chemical
substance,

when
use
of
a
shortened
name
is
appropriate.
Example
List
of
Values:

 
MEK
for
Methyl
ethyl
ketone
 
MTBE
for
Methyl
tert­
butyl
ether
 
PCB
for
Polychlorinated
biphenyl
A
ChemicalPreferr
edAcronymNam
e
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
13
Appendix
A
References
1.
Interim
Data
Standard
for
Chemical
Identification,
Tom
Maloney,
May
6,
1999.

2.
Reinventing
Environmental
Information
(
REI)
Interim
Chemical
Identification
Data
Standard,
Chemical
Data
Standard
Work
Group
Report,
April
22,
1999.

3.
Summary
Report
of
Standard
Data
Elements
for
Chemical
Substances,
SDC­
0055­
057­
TC­
7015,
December
2,
1997.

4.
Rules
for
Representation
of
Chemical
Data
in
Envirofacts
Pilot
Master
Chemical
Integrator,
SDC­
0055­
057­
LF­
3019A,
June
10,
1994.

5.
Chemical
Abstracts
Service
Registry
Number
Data
Standard,
IRM
Policy,
Standards
and
Guidance/
IRM
Strategic
Planning
Documents,
EPA
Directive
No.
2180.1,
June
26,
1987.

6.
EPA
Chemical
Registry
Name
Selection
Procedures,
Drafted
by
the
Chemical
Name
Selection
Subgroup
of
the
Chemical
Identification
Standard
Business
Rules
Workgroup,
Draft
1.1,
February
29,
2000
(
rev.
April
9,
2000).
Chemical
Identification
Data
Standard
Std
No.:
1­
19938
Version
2­
Final
Draft
July
26,
2005
Page
14
Appendix
B
Chemical
Identification
Data
Structure
Diagram
Chemical
Identification
Data
Standard
1.0
Mandatory
Chemical
Identification
1.1
EPA
Chemical
Internal
Tracking
Number
1.2
Chemical
Abstracts
Service
Registry
Number
1.3
EPA
Chemical
Identifier
1.4
Chemical
Substance
Systematic
Name
1.5
EPA
Chemical
Registry
Name
2.0
Optional
Chemical
Identification
2.1
EPA
Chemical
Registry
Name
Source
Text
2.2
EPA
Chemical
Registry
Name
2.3
Molecular
Formula
Text
2.4
Chemical
Substance
Formula
Weight
Quantity
2.5
Chemical
Substance
Type
Name
2.6
Chemical
Substance
Definition
Text
2.7
Chemical
Substance
Linear
Structure
Code
2.8
Chemical
Structure
Graphical
Diagram
2.9
Chemical
Substance
Comment
Text
2.10
Chemical
Substance
Synonym
Name
2.11
Chemical
Synonym
Source
Name
2.12
Chemical
Synonym
Name
2.13
Chemical
Synonym
Name
Status
2.14
Chemical
Substance
Classification
Name
2.15
Chemical
Preferred
Acronym
Name