®
SciFinder :
Exploring polymers
in your research process
Polymers are the made-to-order raw
materials of modern manufacturing
• Polymers are used in most manufacturing
processes as raw materials, process aids, or
equipment parts
• Properties vary by monomers and process
• Polymer substance records have unique
attributes in SciFinder®
• Searches for polymer substrate records &
polymer document records in SciFinder are
enhanced by specific techniques
2
Goals for this seminar include...
• Examining how polymers are registered in
SciFinder
• Searching for polymer substance records and
documents using various SciFinder search
avenues
• Looking at some tips for retrieving useful
polymer references
• Using the Refine and Analyze tools to organize
search results
3
Polymers in SciFinder represent an
important group of substances
• CAS REGISTRYSM contains over 64 million
small molecules
• At present, almost 1.4 million substances are
polymers or oligomers >2.9 million CAPlus
records
• CAS assigns a specific CAS Registry Number®
for each polymer based on:
– Its monomers
– The structural repeating unit (SRU)
– Manual registration
4
To search for polymer substance records
in SciFinder, rely on the basics
• Basic search techniques for polymer
substance records are the same as those for
any substance
–
–
–
–
Explore Chemical structure
Explore Molecular formula
Locate Substance identifier
Related substances from document answer set
• Additional techniques for polymers can…
– Separate polymer substance records from large answer
sets
– Help find the particular substance records you need
– Retain records with manual registration
5
Search Question:
What polymers are discussed in US patent
5,494,960 concerning aqueous
polyurethane dispersions?
6
Search Strategy
To find polymers discussed in US Patent 5,494,960...
Step 1.
Use the Locate>Locate Literature Document Identifier
function in SciFinder by entering US 5494960
Step 2.
Create an answer set of all substances discussed in the
document with Get Related Substances
Step 3.
Eliminate the small molecule substance records by
using Refine by Property Data
Step 4.
Review the answer set
7
Locate the document using patent number
Multiple
documents may
be retrieved by
entering any
number of
Document
Identifiers, one
per line, or input
from an existing
text file.
The Document
Identifier can
recognize input
with letters of
upper or lower
case, and
numbers with or
without commas.
8
Find all substances in the document set
with Get Related Substances
Get Related
Substances
retrieves all
substances
indexed in
the
documents.
9
Answer set contains polymers and
small molecules
Get Related Substances
retrieves all of the
substances in the records.
We can narrow the answer
set using analyze and
refine tools.
10
Remove small molecules by using
Refine by Property Data
Small molecules have
Predicted Molecular Weight
values while polymers do
not. The “0 to 1” range will
return no substances with
predicted MW. Selecting
“Include substances with no
value for the specified
properties” will return all of
the polymers.
11
Seven small molecules removed
from answer set
The refined answer set contains a variety
of polymer types. Three are shown here.
12
Substance details for this homopolymer
Double click on link to see
detail
13
Substance details for this homopolymer
Polymer records are unique in their
formula format and the presence of
the Polymer Class Term.
The formula displays the
monomer in parentheses
with “x” indicating the
polymer is a homopolymer.
14
Substance details of this
multi-component polymer
15
Substance details of this
multi-component polymer
The formula displays the
monomers dot disconnected in
parentheses with “x” indicating
the polymer is a copolymer.
16
Substance details of this
structural repeating unit polymer
The formula displays the structural repeating
unit (SRU) in parentheses with “n” indicating
the polymer is registered as an SRU.
17
Substance details of this
structural repeating unit polymer
Alternate Registry
Number(s) can
reveal the
copolymer
registration of the
polymer.
18
Alternate Registry Number reveals a
monomer-based description
With very few exceptions,
each SRU polymer has at
least one corresponding
monomer based substance
record.
The Preferred Registry
Number represents the
SRU record shown
previously.
19
Substance details of this structural
repeating unit polymer with end groups
The formula displays the
structural repeating unit
(SRU) in parentheses with
“n” indicating the polymer is
registered as an SRU,
followed by a single
molecular formula for the
end groups.
20
Substance details of this manually
registered polymer
Manual registration is
performed when the
substance composition is
either unknown or
proprietary.
21
Polymer molecular formulas have
a unique format
• For addition polymers and most condensation
polymers put the molecular formula of the monomers,
separated by dots, within brackets, and close with an
“X”
– (C3H6)x
for propene homopolymer
– (C8H8 . C5H8)x
for styrene-isoprene copolymers
– (C8H8 . C4H6 . C2H4)x for styrene-butadiene-ethene polymers
• For structural repeating units of symmetric
condensation polymers put the formula of the
repeating unit within brackets and close with an “N”
– (C14H12O4)n
– (C2H4O)nCH4O
for polybutylene terephthalate
for -methyl--hydroxy PE
22
Search example using molecular formula
Search Question:
How many copolymers of styrene and 1,3butadiene are listed in SciFinder?
23
Search Strategy
To find copolymers of styrene and butadiene...
Step 1.
Use the Explore > Explore Substances >
Molecular Formula function in SciFinder
Step 2.
Enter the Molecular Formula for the polymer:
(C8H8 . C4H6)x and run the search
Step 3.
Change the level of detail shown in the
answers using the View menu
Step 4.
Review the answer set
24
Search for polymers with molecular
formula (C8H8 . C4H6)x
When entering a molecular
formula in SciFinder, the
numbers are not
subscripted.
25
Answer set for polymers with molecular
formula (C8H8 . C4H6)x
SciFinder retrieves all
answers that have the
molecular formula in the
query, including deuterated
substances.
26
Summary view includes CASM chemical
name
The chemical names of
these compounds contain
terms that describe
characteristics of the
polymers.
27
Polymers have unique rules for their
records in SciFinder
• The CAS Registry Number for a polymer is specific to
the building blocks (monomers) of the polymer
• Polymers with specified stereochemistry (tacticity) are
registered separately
• Block, diblock, triblock (etc.), graft or alternating
polymers are registered separately
• Post-treated polymers (hydrogenated, chlorinated,
sulfonated, sulfurized) are registered separately
• The molecular weight (distribution), number of
repeating units, component ratio, physical
characteristics, or initiators or catalysts used do not
influence the registration
28
The molecular formula search retrieves all
polymers with the formula entered
A molecular formula may
be common to multiple
substances. This query will
include all of these in the
answer set.
29
Refine by structure
30
Remove isotopic compounds
Isotopic substances are
removed in this example
because we are interested
only in the varied geometry
of the polymers.
31
Final answer set contains 29 substances
Refine by structure adds
highlighting to the polymer
components.
32
SRU polymer search using molecular
formula
Search Question:
Find any information in SciFinder relating to
the polymer below.
O
C O
(CH2)4
O
C
O
n
33
Search Strategy
To find information on an SRU polymers of known structure...
Step 1.
Use the Explore > Explore Substances > Molecular
Formula function in SciFinder
Step 2.
Enter the Molecular Formula for the polymer: (C12H12O4)n
and run the search
Step 3.
Use Refine by Chemical Structure to find the desired
structural isomer
Step 4.
Display the substance record detail
34
Search for SRU polymers with molecular
formula (C12H12O4)n
Note the SRU format for
the molecular formula.
35
Refine by chemical structure will locate the
desired substance within the answer set
Substructure search is
used for SRU searches
because of the bonds at the
ends of the SRU.
36
Search for SRU polymers with molecular
formula (C12H12O4)n
37
Polymer searching with Explore by
Molecular Formula
• Is a closed end search
– No variables may be included
– The number of components is fixed
• May yield results that include several
structural isomers
• May require exclusion of isomers with Refine
by Exact Structure
– Multiple structures can be included in one refine step
– Refine can also be used to eliminate isotope labeled
monomers
38
Search for polymers with
exact structure search
Search Question:
How many polymers containing both
styrene and 1,3-butadiene are listed in
SciFinder?
39
Search Strategy
To find all polymers of styrene and butadiene...
Step 1.
Use the Explore > Explore Substances > Chemical
Structure function in SciFinder
Step 2.
Draw styrene and 1,3-butadiene as fragments
Step 3.
Start the search by clicking the Get Substances button
Step 4.
Select Exact Search and the Polymers filter and click the
OK button
Step 5.
Examine the answer set using Refine by Chemical
Structure
40
Exact search for polymers containing
styrene and 1,3-butadiene
Draw as
fragments
41
Exact search for polymers containing
styrene and 1,3-butadiene
Explore by
chemical
structure
allows the
selection of
only polymers
at the start of
the search.
42
Answer set includes polymers with
additional monomers
Reverse order changes the order of the
polymers to ascending CAS Registry
Number. Some users prefer this order.
The query specifies that
styrene and 1,3-butadiene be
present in each substance in
the answer set, but does not
limit the presence of other
monomers.
Unlike the molecular
formula search, the exact
structure search with
monomers can be used to
create an answer set with
variation in the number of
components (monomers).
43
Find polymers that also contain
acrylonitrile
Acrylonitrile is added
as a third fragment.
As a subset search
example, we’ll search
for polymers from our
answer set that also
contain acrylonitrile.
44
Find polymers that also contain
acrylonitrile
From the original
answer set created by
searching for two
monomers, any number
of subset searches may
be performed with
additional monomers.
45
Polymers described generically can be
searched by Explore by Research Topic
• Ethylene--olefin polymers (linear low density
polyethylene or LLDPE) can be described
without specifying which -olefin is used
• Alkyds (polymers used in paints and coatings)
incorporate vegetable oils that consist of
undefined blends
• Such polymers cannot be searched by
Molecular Formula or Structure Searches
– Search by Explore by Research Topic for generic
polymers
– Complete the search by refining and analyzing
46
Using the Single Component option
• Use the Single Component on a single
monomer
• Use the Single Component on a structure
search with two fragment monomers
47
Searching styrene as single component
48
The Single Component option limited to one
component substances
49
The Single Component option on two fragment
monomers
50
The Single Component option on two fragment
monomers
51
Search for polymers with generic
structures
Search Question:
Find references discussing the preparation
of LLDPE (linear low density polyethylene).
Segregate the references that pertain to
packaging, and examine the polymers cited
in the documents.
52
Search Strategy
To find information on LLDPE...
Step 1.
Utilize Explore > Literature > Research Topic
for the preparation of LLDPE
Step 2.
Refine the answer set with the term packaging
Step 3.
Get Related Substances from this smaller
answer set
Step 4.
Narrow the substance answer set to only
polymers
53
A research topic search can take us to
documents that yield substances
The parentheses indicate
that synonyms are
specified.
54
A research topic search can take us to
documents that yield substances
55
Initial search results can be narrowed by
additional Research Topic search
While the term “packaging” could have
been included in the initial research
topic search, stepwise searching allows
us to adjust the secondary term as
needed.
56
Get related substances will show all
substances discussed in these documents
Get related substances
may be used on any
answer set containing
1000 or fewer documents.
57
Use the molecular weight search
to retain polymers
58
Use the molecular weight search
to retain polymers
Recall that
polymers do
not have a
predicted
molecular
weight.
59
Final answer set has records with
structures and manually registered
substances
Manually registered
substances often contain
useful notes about product
names and manufacturers.
60
Special tips for Explore by Research Topic
polymer searching
• Most common “rubber” materials do not have
a unique substance records, but may be
searched as Research Topics
– Natural rubber, EDPM rubber, nitrile rubber, silicone
rubber, and many others
• Descriptive term “fiber” is the common term
used to search for documents concerning
polymers in threads, strands, and similar
forms
– For Nylon 6 or 66 fibers, search polyamide fibers
– Lycra, spandex, Glospan, polyurethane fibers
61
Special tips for Explore by Research Topic
polymer searching
• All polymers are assigned to one or more of
the 40+ Polymer Classes
– Assignment(s) based on monomer(s)
– Copolymers are often assigned to multiple classes
• Descriptive terms “blend” & “composite”
receive special attention in documents about
polymers
– Polymer blends & composites don’t receive unique
substance records, but searching the specific polymer
or class with “blend” or “composite” often increases
search success
• Polymers may often be searched by trade
name, CAS Registry Number, common name,
or abbreviation
62
Number of substances by
polymer class
Amino Resin
Polyurethane
Polyurea
Polyvinyl
Chloropolymer
Polythioether
Polythioester
Polysulfone
Polysulfide
Polysulfonamide
Polystyrene
Polyquinoxaline
Polyacrylic
Polyamic Acid
Polyamide
Polyamine
Polyanhydride
Polyphosphazene
Polyphenyl
Polyother only
Polyother
Polyazomethine
Polybenzoxazole
Polybenzimidazole
Polycarbodiimide
Polyolefin
Polynucleotide
Polyketone
Polycarbonate
Polycyanurate
Polyisocyanurate
Polyionene
Polyimide
Double Strand
Epoxy Resin
Fluoropolymer
Manual Component
Manual Registration
Phenolic Resin
Polyacetylene
Polyhydrazide
Polyether
Polyester
63
Search Question:
Find SciFinder references discussing
blends of polyester and polyurea polymers.
64
Search Strategy
To find information on these polymer blends...
Step 1.
Utilize Explore > Literature > Research Topic with the
terms: polyester, polyurea, and blend
Step 2.
Review the answer set
65
Including the term “blend” in the topic
yields targeted results
66
Including the term “blend” in the topic
yields targeted results
67
The document record shows “blend”
as a significant search term
Indexing is the place to find
out what the CAS scientist
identified as important in
the document.
68
For more
information …
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