Extended Structure Based Access
In response to users' requests to have more structure-based access to registered chemical substances, we have upgraded the registration of certain manual registrations to registrations with structures. These manual registrations have systematic nomenclature describing a structure, yet because of a certain indefiniteness of structure, we have been unable to provide a structure representation in the past. Now, structure conventions will be used that will allow structure-based access for these registrations. The manual registrations affected are described below. The conversion of these registrations to structure-based registrations will be occurring over a period of time as we gradually process the backfile.
I. Polymer Esters and Ethers
Polymer esters and certain polymer ethers that have been registered as manual registrations will be upgraded to registrations with structures. The primary importance of this for the user will be improved searchability. Upgrading of these manual registrations (searchable until now only by nomenclature terms) will add the following search capabilities:
- Component Registry Number (CRN) searching
- Molecular formula searching
- Substructure searching
- Polymer Class Term (PCT) searching on actual polymer classes instead of "Manual registration"
The upgraded registrations will have the ester- or ether-forming agent standardized to the free acid or alcohol form. These will be dot-disconnected from the base polymer in the molecular formula. Some examples of this change are attached with the new search capabilities in the upgraded registrations appearing in boldface.
There are an estimated 15-20,000 such manual registrations to be upgraded. Since this work will be occurring over a period of time, comprehensive searches during the transition period should include nomenclature terms for the manual registrations not yet upgraded. An initial backfile conversion effort will result in approximately 3000 manual Registry Numbers being upgraded to registrations with structures.
Some of the polymer types to be upgraded include the following:
Monomer-based polymer esters and ethers
- Alkylene oxide homo- and copolymer esters and ethers
- Acrylic polymer esters [for example, poly(acrylic acid) methyl ester]
- Caprolactone homopolymer esters
- Epoxy resin esters
- Structural repeating unit (SRU) esters and ethers
- Polyalkylene glycol SRU esters and ethers (with an indefinite number of ester or ether groups)
- Natural polymer esters and ethers
- Cellulose esters and ethers
- Polysaccharide esters and ethers
- Polynucleotide esters
II. Nonpolymeric Esters with Unknown Positions and Numbers of Ester Groups
These manual registrations (estimated to be around 9000) will be upgraded with structures using a structure representation similar to that described above for the polymer esters and ethers. The structure representation for the nonpolymeric indefinite-ratio esters will then be similar to that currently used for nonpolymeric esters with a known number of ester groups but unknown esterification sites (for example, diethyl citrate, RN 32074-56-9).
Polymer Ester Example
Previous Registration (Manual)
RN 71714-39-1 REGISTRY
CN Furan, tetrahydro-, homopolymer, diacetate (9CI) (CA INDEX NAME)
MF Unspecified
CI PMS, MAN
PCT Manual registration
LC STN Files: CA, IFICDB, IFIPAT, IFIUDB, USPATFULL
STRUCTURE DIAGRAM IS NOT AVAILABLE
4 REFERENCES IN FILE CA (1967 TO DATE)
Upgraded Registration
RN 71714-39-1 REGISTRY
CN Furan, tetrahydro-, homopolymer, diacetate (9CI) (CA INDEX NAME)
MF (C4H8O)x.2C2H4O2
PCT Polyether, Polyether formed
LC STN Files: CA, IFICDB, IFIPAT, IFIUDB, USPATFULL
DES 8:GD,ESTER
CM 1 CM 2
CRN 64-19-7 CRN 24979-97-3
CMF C2H4O2 CMF (C4H8O)x
CCI PMS
CH3COOH
CM 3
CRN 109-99-9
CMF C4H8O
4 REFERENCES IN FILE CA (1967 TO DATE)Polymer Ether Example
Previous Registration (Manual)
RN 9065-63-8 REGISTRY
CN Oxirane, methyl-, polymer with oxirane, butyl ether
OTHER NAMES:
CN Ethylene oxide-propylene oxide polymer butyl ether
MF Unspecified
CI PMS, COM, MAN
PCT Manual registration
LC STN Files: CA, IFICDB, IFIPAT, IFIUDB, USPATFULL
STRUCTURE DIAGRAM IS NOT AVAILABLE
52 REFERENCES IN FILE CA (1967 TO DATE)
7 REFERENCES TO NON-SPECIFIC DERIVATIVES IN FILE CA
Upgraded Registration
RN 9065-63-8 REGISTRY
CN Oxirane, methyl-, polymer with oxirane, butyl ether
OTHER NAMES:
CN Ethylene oxide-propylene oxide polymer butyl ether
MF C4H10O.x(C3H6O.C2H4O)x
CI COM
PCT Polyether, Polyether formed
LC STN Files: CA, IFICDB, IFIPAT, IFIUDB, USPATFULL
DES 8:GD,ETHER
CM 1
CRN 71-36-3
CMF C4H10O
H3C-CH2-CH2-CH2-OH
CM 2
CRN 9003-11-6
CMF (C3H6O.C2H4O)x
CCI PMS
CM 3
CRN 75-56-9
CMF C3H6O
CM 4
CRN 75-21-8
CMF C2H4O
52 REFERENCES IN FILE CA (1967 TO DATE)
7 REFERENCES TO NON-SPECIFIC DERIVATIVES IN FILE CA
Nonpolymer Ester Example
Previous Registration (Manual)
RN 55762-75-9 REGISTRY
CN Butanedioic acid, dodecyl ester (9CI) (CA INDEX NAME)
OTHER NAMES:
CN Dodecyl succinate
MF Unspecified
CI MAN
LC STN Files: CA
STRUCTURE DIAGRAM IS NOT AVAILABLE
1 REFERENCES IN FILE CA (1967 TO DATE)
2 REFERENCES TO NON-SPECIFIC DERIVATIVES IN FILE CA
Upgraded Registration
RN 55762-75-9 REGISTRY
CN Butanedioic acid, dodecyl ester (9CI) (CA INDEX NAME)
OTHER NAMES:
CN Dodecyl succinate
MF C12H26O.xC4H6O4
LC STN Files: CA
DES 8:GD,ESTER
CM 1 CM 2
CRN 112-53-8 CRN 110-15-6
CMF C12H26O CMF C4H6O4
HO-(CH2)11-Me HO2C-CH2-CH2-CO2H
1 REFERENCES IN FILE CA (1967 TO DATE)
2 REFERENCES TO NON-SPECIFIC DERIVATIVES IN FILE CA