Polymer searching SF-hbz meeting 2010

Agenda

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Polymer registrations in SciFinder Polymer Registry display Searching polymers Refine and categorize

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Polymer registrations in SciFinder I

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The CAS Registry file contains over 52 million small molecules CAS assigns a specific CAS Registry number for each polymer based on its monomers or sometimes on the structural repeating unit (SRU)

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Polymer registrations in SciFinder II - Details

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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, graft or alternating polymers are registered separately (since 1986) No influence on registration:

– – – – – The molecular weight (distribution) number of repeating units component ratio physical characteristics initiators or catalysts used 5/1/2020 SciFinder is a registered trademark of the American Chemical Society 4

Agenda

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Polymer registrations in SciFinder Polymer Registry display Searching polymers Refine and categorize

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Polymer Registry display

This CAS Registry number defines the polymer registration with its tacticity. The CAS RN is linked to 6 5/1/2020 references SciFinder is a registered trademark of the American Chemical Society 6

Agenda

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Polymer registrations in SciFinder Polymer Registry display Searching polymers

– – – – – MF (Molecular Formula) Structure repeating Unit (SRU) Exact structure Substructure Topic

Refine and categorize

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Searching by MF

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For addition polymers and most condensation polymers put the molecular formula of the monomers, separated by dots, within brackets and close with an “X”

– – (C8H8)x for styrene homopolymer (C8H8 . C5H8)x for styrene-isoprene 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 for polybutylene terephthalate (C2H4O)nCH4O for  -methyl  -hydroxy PE 5/1/2020 SciFinder is a registered trademark of the American Chemical Society 8

Searching by MF - Example (C8H8 . C5H8)x I

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Searching by MF - Example (C8H8 . C5H8)x II

Names are per default included in the display 5/1/2020 SciFinder is a registered trademark of the American Chemical Society 10

Searching by MF

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A molecular formula explore may include several structural isomers To exclude unwanted isomers consider refining by exact structure Multiple structures can be included in one refine step Refine can also be used to eliminate radio labeled monomers

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Searching by MF - Refining by structure I

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Searching by MF - Refining by structure II

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Searching by MF - Refining by structure III

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Find alternative starting materials

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For producing polybutylene terephthalate (PBT, RN 24968-12-5) there may be various starting materials These would all have their own CAS RN We locate some of these CAS RN’s in SciFinder to start a more comprehensive polymer search

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Search by SRU of PBT I

References were limited to the preparation of polybutylene terephthalate 5/1/2020 SciFinder is a registered trademark of the American Chemical Society 16

Search by SRU of PBT II

References were limited to the preparation of polybutylene terephthalate and entries from 2005 5/1/2020 SciFinder is a registered trademark of the American Chemical Society 17

Finding related registrations

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Related registrations are often indexed in the same references as the SRU Use the Get Related function to obtain a list of all prepared substances in these references

– – Number of references need to be <1000 Refine by publication year range if necessary

Run a structure search on the fragments of the starting material Select the relevant monomer registrations

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Search by SRU of PBT III - related polymers

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Search by SRU of PBT IV- related polymers- refine

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Search by SRU of PBT IV- related polymers- refine

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Reverse the view order I

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Reverse the view order II

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Other starting materials

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Selected polymers based on other starting materials

– – Acid chlorides, esters, butyl ester of terephthalic acid, etc Some are copolymers with polybutylene glycol

Found :

– – No additional components 5 polymers linked to 19552 references With additional components 100 polymers linked to 21 094 references

The SRU is linked to 19,191 references If you need the SRU for your polymer please contact

CAS helpdesk ( [email protected]

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Search by exact structure I

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Polymers can be searched by their exact structure of the monomers

– Doesn’t work for the SRU’s

Draw the structures of the monomers as individual entities Select exact structure search to block further substitution De select “Include additional components” if no further monomers can be included

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Search by exact structure II – Styrene-Isoprene polymers

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Search by exact structure III Styrene-Isoprene polymers

Not checked!

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With additional components: 750

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Without addl. components: 27

5/1/2020 Society May include some oligomers and radio SciFinder is a registered trademark of the American Chemical labeled compounds 29

Search by substructure I Ethylene-alpha-olefin polymers

1-Butene and higher olefins 5/1/2020 SciFinder is a registered trademark of the American Chemical Society 30

Searching by substructure II Ethylene-alpha-olefin polymers (LLDPE)

5/1/2020 Selected the option for no additional components SciFinder is a registered trademark of the American Chemical Society 31

Searching by substructure III Ethylene-alpha-olefin polymers - Results

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Get references: preparation….

Save for later combine

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Get references: preparation Save for later combine

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Polymers described generically

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Ethylene-



-olefin polymers can be described without specifying which



-olefin is used These materials are often referred to as linear low density polyethylene or LLDPE Our search strategy by substructure would not pick up these generic polymers Search by Research Topic for the generic polymers and combine the results Complete the search by refining and analyzing the combined answer

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Topic Search LLDPE Synonyms can be added in brackets

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Save both results: Structure and Text

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Combine the results

9177 Answers are the combined result!

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Agenda

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Polymer registrations in SciFinder Polymer Registry display Searching polymers Refine and categorize

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Complete the result by categorize and refine to get to know more about their use in Plastic Films

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Complete the result by categorize and refine to get to know more about their use in Plastic Films

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Conclusions polymer searching

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Searching for Polymers is possible in SciFinder!

Searching for polymers present some challenges related to polymer definitions and CAS registration policies Be informed for better searching If there are questions please ask for help [email protected]

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Agenda

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Polymer registrations in SciFinder Polymer Registry display Searching polymers Refine and categorize

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Polymer searching

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