the steak behind the sizzle

1

• the steak behind the sizzle

2
Overview

• What files (databases) are produced by CAS?
• Content organization
• Which information goes into each file?
• Where does the information come from?
• How is the information organized?
• What interaction happens between the files?
• How do the various interfaces use the files?

3
Files that are produced by CAS

• REGISTRY
• CAplus/CA
• CASREACT
• CHEMLIST
• CHEMCATS
• CIN
• MARPAT

4
REGISTRY

• The worlds largest substance database

5
REGISTRY -- Organization

• REGISTRY is a substance-based file
• Each record (entry) in REGISTRY corresponds to a
  substance (chemical).
• Substances include
• organic compounds polymers
• biological sequences (proteins nucleic acids)
• organometallics coordination compounds
• inorganics, minerals, metals, alloys
• elements, isotopes nuclear particles
• REGISTRY is structure-searchable

6
REGISTRY -- Organization

• REGISTRY is updated daily
• Nearly 86 MILLION substances (04/05)
• For up-to-date REGISTRY numbers, visit
• http//www.cas.org/cgi-bin/regreport.pl

7
REGISTRY -- Sources

• Substances in REGISTRY are gleaned from
• more than 9000 journals
• patents from 50 granting organizations
• technical reports
• reviews
• conference proceedings
• dissertations
• Genbank

8
REGISTRY -- What a record looks like
RN 58-95-7 REGISTRY CN
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramet
hyl-2-(4R,8R)- 4,8,12-trimethyltridecyl-,
acetate, (2R)-(9CI)(CA INDEX NAME) OTHER CA
INDEX NAMES CN .alpha.-Tocopherol acetate
(6CI) CN 2H-1-Benzopyran-6-ol,
3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-
trimethyltridecyl)-, acetate, 2R-2R(4R,8R)-
CN 6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-t
rimethyltridecyl)-, acetate,()- (8CI) CN
Vitamin E acetate (7CI)
9
REGISTRY record, continued
OTHER NAMES CN ()-.alpha.-Tocopherol
acetate CN ()-.alpha.-Tocopheryl acetate CN
(2R,4'R,8'R)-.alpha.-Tocopherol acetate CN
(2R,4'R,8'R)-.alpha.-Tocopheryl acetate CN
(R,R,R)-.alpha.-Tocopheryl acetate CN
.alpha.-Tocopheryl acetate CN
2,5,7,8-Tetramethyl-2-(4,8,12- trimethyltridecyl)-
6-chromanol acetate CN D-.alpha.-Tocopherol
acetate CN d-.alpha.-Tocopherol acetate CN
D-.alpha.-Tocopheryl acetate CN
d-.alpha.-Tocopheryl acetate CN Tocopherex CN
Tocopherol acetate CN Tocopheryl acetate CN
Tocophrin CN Tofaxin CN Tokoferol acetate CN
Vitamin E.alpha. acetate
CN Alfacol CN Combinal E CN Contopheron CN
Copherol 12250 CN Copherol 1250 CN Covitol
1100 CN Covitol 1360CN E- Ferol CN
E-Toplex CN Ecofrol CN Econ CN Endo E
Dompe CN Ephynal acetate CN Epsilan-M CN
Erevit CN Evipherol CN Fertilvit CN Gevex
10
REGISTRY record, continued
FS STEREOSEARCH DR 12741-00-3, 1406-70-8,
26243-95-8 MF C31 H52 O3 CI COM LC STN
Files ADISNEWS, AGRICOLA, ANABSTR, AQUIRE,
BEILSTEIN, BIOBUSINESS, BIOSIS,
BIOTECHNO, CA, CABA, CAOLD, CAPLUS, CASREACT,
CBNB, CEN,CHEMCATS, CHEMLIST, CIN, CSCHEM,
DETHERM, DIOGENES, EMBASE, HODOC, HSDB,
IFICDB, IFIPAT, IFIUDB, IPA, MRCK, MSDS-OHS,
NAPRALERT, NIOSHTIC, PIRA, PROMT, RTECS,
SPECINFO, TOXCENTER, USPAT2, USPATFULL
(File contains numerically searchable property
data) Other Sources DSL, EINECS,
TSCA (Enter CHEMLIST File for
up-to-date regulatory information)
11
REGISTRY record, continued
FS STEREOSEARCH DR 12741-00-3, 1406-70-8,
26243-95-8 MF C31 H52 O3 CI COM LC STN
Files ADISNEWS, AGRICOLA, ANABSTR, AQUIRE,
BEILSTEIN, BIOBUSINESS,BIOSIS, BIOTECHNO, CA,
CABA, CAOLD, CAPLUS, CASREACT, CBNB,
CEN,CHEMCATS, CHEMLIST, CIN, CSCHEM, DETHERM,
DIOGENES, EMBASE, HODOC, HSDB, IFICDB, IFIPAT,
IFIUDB, IPA, MRCK, MSDS-OHS, NAPRALERT,
NIOSHTIC, PIRA, PROMT, RTECS, SPECINFO,
TOXCENTER, USPAT2, USPATFULL (File
contains numerically searchable property data)
Other Sources DSL, EINECS, TSCA
(Enter CHEMLIST File for up-to-date
regulatory information)
12
REGISTRY record, continued
FS STEREOSEARCH DR 12741-00-3, 1406-70-8,
26243-95-8 MF C31 H52 O3 CI COM LC STN
Files ADISNEWS, AGRICOLA, ANABSTR, AQUIRE,
BEILSTEIN, BIOBUSINESS, BIOSIS,
BIOTECHNO, CA, CABA, CAOLD, CAPLUS, CASREACT,
CBNB, CEN,CHEMCATS, CHEMLIST, CIN, CSCHEM,
DETHERM, DIOGENES, EMBASE, HODOC, HSDB,
IFICDB, IFIPAT, IFIUDB, IPA, MRCK, MSDS-OHS,
NAPRALERT, NIOSHTIC, PIRA, PROMT, RTECS,
SPECINFO, TOXCENTER, USPAT2, USPATFULL
(File contains numerically searchable property
data) Other Sources DSL, EINECS,
TSCA (Enter CHEMLIST File for
up-to-date regulatory information)
13
REGISTRY record, continued
FS STEREOSEARCH DR 12741-00-3, 1406-70-8,
26243-95-8 MF C31 H52 O3 CI COM LC STN
Files ADISNEWS, AGRICOLA, ANABSTR, AQUIRE,
BEILSTEIN, BIOBUSINESS, BIOSIS,
BIOTECHNO, CA, CABA, CAOLD, CAPLUS, CASREACT,
CBNB, CEN,CHEMCATS, CHEMLIST, CIN, CSCHEM,
DETHERM, DIOGENES, EMBASE, HODOC, HSDB,
IFICDB, IFIPAT, IFIUDB, IPA, MRCK, MSDS-OHS,
NAPRALERT, NIOSHTIC, PIRA, PROMT, RTECS,
SPECINFO, TOXCENTER, USPAT2, USPATFULL
(File contains numerically searchable property
data) Other Sources DSL, EINECS,
TSCA (Enter CHEMLIST File for
up-to-date regulatory information)
14
REGISTRY record, continued
Ring System Data
ElementalElemental Size of Ring System
Ring RID Analysis Sequence the Rings
Formula IdentifierOccurrence EA ES
SZ RF RID Count

C5O-C6 OC5-C6 6-6 C9O
591.146.331 Absolute
stereochemistry.
15
REGISTRY record, continued
Calculated Properties (CALC)
PROPERTY (CODE) VALUE
CONDITION NOTE
H acceptors (HAC)
3 (1) ACD H donors
(HD) 0 (1)
ACD logD (LOGD) 12.03 pH
1 (1) ACD logD (LOGD) 12.03
pH 4 (1) ACD logD (LOGD)
12.03 pH 7 (1) ACD logD (LOGD)
12.03 pH 8 (1) ACD logD
(LOGD) 12.03 pH 10
(1) ACD logP (LOGP)
12.032/-0.272 (1) ACD Molar
Solubility (SLB.MOL)lt0.01 mol/L pH 1 (1)
ACD Molar Solubility (SLB.MOL)lt0.01 mol/L pH
4 (1) ACD Molar Solubility (SLB.MOL)lt0.01
mol/L pH 7 (1) ACD Molar Solubility
(SLB.MOL)lt0.01 mol/L pH 8 (1) ACD Molar
Solubility (SLB.MOL)lt0.01 mol/L pH 10 (1)
ACD Molecular Weight (MW) 472.74
(1) ACD (1) Calculated using Advanced
Chemistry Development (ACD) Software Solaris
V4.67 ((C) 1994-2002 ACD)
16
REGISTRY record, continued
Calculated Properties (CALC)
PROPERTY (CODE) VALUE
CONDITION NOTE
H acceptors (HAC)
3 (1) ACD H donors
(HD) 0 (1)
ACD logD (LOGD) 12.03 pH
1 (1) ACD logD (LOGD) 12.03
pH 4 (1) ACD logD (LOGD)
12.03 pH 7 (1) ACD logD (LOGD)
12.03 pH 8 (1) ACD logD
(LOGD) 12.03 pH 10
(1) ACD logP (LOGP)
12.032/-0.272 (1) ACD Molar
Solubility (SLB.MOL)lt0.01 mol/L pH 1 (1)
ACD Molar Solubility (SLB.MOL)lt0.01 mol/L pH
4 (1) ACD Molar Solubility (SLB.MOL)lt0.01
mol/L pH 7 (1) ACD Molar Solubility
(SLB.MOL)lt0.01 mol/L pH 8 (1) ACD Molar
Solubility (SLB.MOL)lt0.01 mol/L pH 10 (1)
ACD Molecular Weight (MW) 472.74
(1) ACD (1) Calculated using Advanced
Chemistry Development (ACD) Software Solaris
V4.67 ((C) 1994-2002 ACD)
17
REGISTRY record, continued
2269 REFERENCES IN FILE CA (1962 TO DATE)
17 REFERENCES TO NON-SPECIFIC DERIVATIVES
IN FILE CA 2279 REFERENCES IN FILE
CAPLUS (1962 TO DATE) 43 REFERENCES
IN FILE CAOLD (PRIOR TO 1967)
18
CAplus

• The most current, most comprehensive
  bibliographic chemistry database

19
CAplus/CA -- Organization

• CAplus is a document-based file
• Each record in CAplus corresponds to a separate
  document
• Coverage extends back to 1907
• In-depth indexing extends back to 1907
• CAplus covers about 5 more information than CA,
  and is updated daily instead of weekly

20
CAplus/CA -- Sources

• Documents are taken from
• more than 9000 journals in 135 countries
• patents from 50 granting authorities
• online IP technical disclosures
• meeting abstracts conference proceedings
• books book reviews
• technical reports, dissertations, and more

21
CAplus -- What a record looks like
ACCESSION NUMBER 2002688757 CAPLUS
Full-text TITLE Qualitative
and Quantitative Analysis of Tocopherols in
Toothpastes and Gingival Tissue Employing HPLC
NMR and HPLC MS Coupling AUTHOR(S)
Lienau, Annette Glaser, Tobias Krucker,
Manfred Zeeb, Daniel Ley, Fritz Curro,
Frederick Albert, Klaus CORPORATE SOURCE
Institute of Organic Chemistry, University of
Tuebingen, Tuebingen, 72076,
Germany SOURCE Analytical
Chemistry (2002 ), 74(20),
5192-5198 CODEN ANCHAM
ISSN 0003-2700 PUBLISHER American
Chemical Society DOCUMENT TYPE
Journal LANGUAGE
English CLASSIFICATION 9-16
(Biochemical Methods)
Section cross-reference(s) 14
22
CAplus bibliographic detail
ACCESSION NUMBER 2002688757 CAPLUS
Full-text TITLE Qualitative
and Quantitative Analysis of Tocopherols in
Toothpastes and Gingival Tissue Employing HPLC
NMR and HPLC MS Coupling AUTHOR(S)
Lienau, Annette Glaser, Tobias Krucker,
Manfred Zeeb, Daniel Ley, Fritz Curro,
Frederick Albert, Klaus CORPORATE SOURCE
Institute of Organic Chemistry, University of
Tuebingen, Tuebingen, 72076,
Germany SOURCE Analytical
Chemistry (2002 ), 74(20),
5192-5198 CODEN ANCHAM
ISSN 0003-2700 PUBLISHER American
Chemical Society DOCUMENT TYPE
Journal LANGUAGE
English CLASSIFICATION 9-16
(Biochemical Methods)
Section cross-reference(s) 14
23
CAplus bibliographic detail
ACCESSION NUMBER 2002688757 CAPLUS
Full-text TITLE Qualitative
and Quantitative Analysis of Tocopherols in
Toothpastes and Gingival Tissue Employing HPLC
NMR and HPLC MS Coupling AUTHOR(S)
Lienau, Annette Glaser, Tobias Krucker,
Manfred Zeeb, Daniel Ley, Fritz Curro,
Frederick Albert, Klaus CORPORATE SOURCE
Institute of Organic Chemistry, University of
Tuebingen, Tuebingen, 72076,
Germany SOURCE Analytical
Chemistry (2002 ), 74(20),
5192-5198 CODEN ANCHAM
ISSN 0003-2700 PUBLISHER American
Chemical Society DOCUMENT TYPE
Journal LANGUAGE
English CLASSIFICATION 9-16
(Biochemical Methods)
Section cross-reference(s) 14
24
CAplus bibliographic detail
ACCESSION NUMBER 2002688757 CAPLUS
Full-text TITLE Qualitative
and Quantitative Analysis of Tocopherols in
Toothpastes and Gingival Tissue Employing HPLC
NMR and HPLC MS Coupling AUTHOR(S)
Lienau, Annette Glaser, Tobias Krucker,
Manfred Zeeb, Daniel Ley, Fritz Curro,
Frederick Albert, Klaus CORPORATE SOURCE
Institute of Organic Chemistry, University of
Tuebingen, Tuebingen, 72076,
Germany SOURCE Analytical
Chemistry (2002 ), 74(20),
5192-5198 CODEN ANCHAM
ISSN 0003-2700 PUBLISHER American
Chemical Society DOCUMENT TYPE
Journal LANGUAGE
English CLASSIFICATION 9-16
(Biochemical Methods)
Section cross-reference(s) 14
25
CAplus bibliographic detail
ACCESSION NUMBER 2002688757 CAPLUS
Full-text TITLE Qualitative
and Quantitative Analysis of Tocopherols in
Toothpastes and Gingival Tissue Employing HPLC
NMR and HPLC MS Coupling AUTHOR(S)
Lienau, Annette Glaser, Tobias Krucker,
Manfred Zeeb, Daniel Ley, Fritz Curro,
Frederick Albert, Klaus CORPORATE SOURCE
Institute of Organic Chemistry, University of
Tuebingen, Tuebingen, 72076,
Germany SOURCE Analytical
Chemistry (2002 ), 74(20),
5192-5198 CODEN ANCHAM
ISSN 0003-2700 PUBLISHER American
Chemical Society DOCUMENT TYPE
Journal LANGUAGE
English CLASSIFICATION 9-16
(Biochemical Methods)
Section cross-reference(s) 14
26
CAplus bibliographic detail
ACCESSION NUMBER 2002688757 CAPLUS
Full-text TITLE Qualitative
and Quantitative Analysis of Tocopherols in
Toothpastes and Gingival Tissue Employing HPLC
NMR and HPLC MS Coupling AUTHOR(S)
Lienau, Annette Glaser, Tobias Krucker,
Manfred Zeeb, Daniel Ley, Fritz Curro,
Frederick Albert, Klaus CORPORATE SOURCE
Institute of Organic Chemistry, University of
Tuebingen, Tuebingen, 72076,
Germany SOURCE Analytical
Chemistry (2002 ), 74(20),
5192-5198 CODEN ANCHAM
ISSN 0003-2700 PUBLISHER American
Chemical Society DOCUMENT TYPE
Journal LANGUAGE
English CLASSIFICATION 9-16
(Biochemical Methods)
Section cross-reference(s) 14
27
CAplus bibliographic detail
ACCESSION NUMBER 2002688757 CAPLUS
Full-text TITLE Qualitative
and Quantitative Analysis of Tocopherols in
Toothpastes and Gingival Tissue Employing HPLC
NMR and HPLC MS Coupling AUTHOR(S)
Lienau, Annette Glaser, Tobias Krucker,
Manfred Zeeb, Daniel Ley, Fritz Curro,
Frederick Albert, Klaus CORPORATE SOURCE
Institute of Organic Chemistry, University of
Tuebingen, Tuebingen, 72076,
Germany SOURCE Analytical
Chemistry (2002 ), 74(20),
5192-5198 CODEN ANCHAM
ISSN 0003-2700 PUBLISHER American
Chemical Society DOCUMENT TYPE
Journal LANGUAGE
English CLASSIFICATION 9-16
(Biochemical Methods)
Section cross-reference(s) 14
28
CAplus bibliographic detail
ACCESSION NUMBER 2002688757 CAPLUS
Full-text TITLE Qualitative
and Quantitative Analysis of Tocopherols in
Toothpastes and Gingival Tissue Employing HPLC
NMR and HPLC MS Coupling AUTHOR(S)
Lienau, Annette Glaser, Tobias Krucker,
Manfred Zeeb, Daniel Ley, Fritz Curro,
Frederick Albert, Klaus CORPORATE SOURCE
Institute of Organic Chemistry, University of
Tuebingen, Tuebingen, 72076,
Germany SOURCE Analytical
Chemistry (2002 ), 74(20),
5192-5198 CODEN ANCHAM
ISSN 0003-2700 PUBLISHER American
Chemical Society DOCUMENT TYPE
Journal LANGUAGE
English CLASSIFICATION 9-16
(Biochemical Methods)
Section cross-reference(s) 14
29
CAplus record, continued
ABSTRACT Gingival samples treated with
toothpastes containing tocopherols (vitamin E)
were investigated employing HPLC chromatog. The
aim was to verify that vitamin E is actually
enriched in the tissue, which could have
beneficial effects on oral health. After
determination of the tocopherols available in the
toothpastes, control samples from healthy test
persons and subjects suffering from gingivitis
were analyzed. Subsequently, gingival tissues
from diseased test persons who treated their
teeth with the toothpastes containing tocopherols
using various kinds of concns. or applications
were investigated. The first step of the anal.
was a fast and careful extraction employing
matrix solid-phase dispersion (MSPD). Afterward,
the separation of the different tocopherol
homologs existing was performed by HPLC
chromatog. on highly selective C30 RP phases.
The identification of the tocopherol homologs was
performed using the online coupling of HPLC with
NMR spectroscopy and mass spectrometry.
30
CAplus record, continued
SUPPL. TERM tocopherol toothpaste gingiva
tissue HPLC NMR spectrometry
mass INDEX TERM Mass spectrometry
(HPLC combined with qual. and
quant. anal. of tocopherols
in toothpastes and gingival tissue employing
HPLC NMR and HPLC MS
coupling) INDEX TERM Gingiva
(gingivitis qual. and quant. anal. of
tocopherols in toothpastes
and gingival tissue employing HPLC NMR and
HPLC MS coupling) l l l INDEX
TERM 58-95-7 , ?-Tocopherol acetate
59-02-9, ?-Tocopherol
119-13-1, ?-Tocopherol
148-03-8, ?-Tocopherol 7616-22-0, ?-Tocopherol
ROLE ANT (Analyte) BSU
(Biological study, unclassified)
ANST (Analytical study) BIOL (Biological
study) (qual. and quant.
anal. of tocopherols in toothpastes and
gingival tissue employing HPLC NMR
and HPLC MS coupling)
31
CAplus record, continued
REFERENCE COUNT 29 THERE ARE 29 CITED
REFERENCES AVAILABLE FOR THIS
RECORD. REFERENCE(S) (1) Abidi, S J
Chromatogr A 2000, V881, P197 CAPLUS
(2) Albert, K J Chromatogr A 1995, V703,
P123 CAPLUS (3) Andlaw, R Int
Dent J 1978, V28(1), P1 MEDLINE
(4) Baker, J Pharm Res 1991, V8(6), P763
CAPLUS (5) Barker, S J
Chromatogr A 2000, V885, P115 CAPLUS
(6) Barker, S J Chromatogr A 2000, V880,
P63 CAPLUS (7) Biesalski, H
Vitamine 1997 (8) Burton, G
Annu Rev Nutr 1990, V10, P357 CAPLUS
(9) Chan, J Cancer Epidemiol, Biomarkers
Prev 1999, V8, P893 CAPLUS l l
l
32
CASREACT

• Precise, dependable, and timely information on
  synthetic organic research

33
CASREACT -- Organization

• CASREACT is a document-based file
• Each record in CASREACT corresponds to a separate
  document.
• The file is NOT organized according to chemical
  reaction!
• CASREACT is structure-searchable
• Reactants, reagents, products
• CAS RNs for all participants, too
• Updated weekly

34
CASREACT -- Sources

• Many documents in CASREACT are the same ones
  covered in CAplus
• different point of view
• emphasis on the reactions covered by the author
• Documents are also taken from InfoChem
• VINITI and ZIC reaction collection, (journals
  1974-1991, patents 1982-1991)
• Coverage also includes the INPI core reactions
  database
• steroids, heterocycles, carbohydrates

35
CASREACT -- What a record looks like
ACCESSION NUMBER 1376293
CASREACT TITLE Method for
continuously acylating chromanol ester
derivatives INVENTOR(S)
Oost, Carsten Kaibel, Gerd Laas, Harald
Schmitt, Peter Von
Erden, Jens PATENT ASSIGNEE(S) BASF
Aktiengesellschaft, Germany SOURCE
PCT Int. Appl., 33 pp.
CODEN PIXXD2 DOCUMENT TYPE
Patent LANGUAGE German INT.
PATENT CLASSIF. MAIN
C07D311-72 CLASSIFICATION 30-20
(Terpenes and Terpenoids)
Section cross-reference(s) 48 FAMILY ACC. NUM.
COUNT 1 PATENT INFORMATION PATENT NO.
KIND DATE APPLICATION NO. DATE
--------------- ---- --------
--------------- -------- WO 2002042286
A1 20020530 WO 2001-EP13472 20011121
W AE, AG, AL, AM, AT, AU, AZ, BA, BB, BG,
BR, BY, BZ, CA, CH, CN, CO, CR, CU,
CZ, DE, DK, DM, DZ, EC, EE, ES, FI, GB, GD, GE,
GH, GM, HR, HU, ID, IL, IN, IS, JP,
KE, KG, KP, KR, KZ, LC, LK, LR, LS,
LT, LU, LV, MA, MD, MG, MK, MN, MW, MX, MZ, NO,
NZ, OM, PH, PL, PT, RO, RU, SD, SE,
SG, SI, SK, SL, TJ, TM, TR, TT, TZ, UA,
UG, US, UZ, VN, YU, ZA, ZM, ZW, AM, AZ, BY,
KG, KZ, MD, RU, TJ, TM l l l
36
CASREACT reaction display
RX(1) OF 1 A B gt C
RX(1) RCT A 59-02-9, B 108-24-7
PRO C 58-95-7 CAT 7664-93-9 H2SO4
SOL 64-19-7 AcOH NTE used
continuous process app.
37
CHEMLIST

• The regulated chemicals listing

38
CHEMLIST -- Organization

• CHEMLIST is a substance-based file
• Each record deals with a particular substance and
  the regulatory information for that substance
• substance identity information
• inventory status
• source of information
• summaries of regulatory activity, reports, and
  other compliance information
• Updated weekly

39
CHEMLIST -- Sources
Sources for CHEMLIST include but are not limited
to

• CERCLA
• EPCRA
• OSHA highly hazardous chemicals
• HPV lists
• Various other national inventories

• National Inventories
• TSCA, EINICS, DSL/NDSL, AICS, PICCS, ECL, ENCS,
  Giftliste 1, Taiwan and Israel toxic substance
  lists
• Superfund lists
• SARA 110 313, RCRA

40
CHEMLIST -- What a record looks like
AN 182 CHEMLIST RN 58-95-7 CN
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramet
hyl-2-(4R,8R)-4,8,12-trimethyltridecyl-,
acetate, (2R)- (TSCA, PICCS)
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramet
hyl-2-(4,8,12- trimethyltridecyl)-,
acetate, 2R-2R(4R,8R)- (DSL, ENCS, AICS)
Acetate d'.alpha.-tocopheryle (French) (DSL,
EINECS) .alpha.-tocopheryl acetate (EINECS,
ECL, PICCS) .alpha.-Tocopherylacetat
(German) (EINECS) acetato de
.alpha.-tocoferilo (Spanish) (EINECS)
TOCOPHEROL ACETATE, ()-.alpha.- (PICCS) l
l l
41
CHEMLIST record, continued
FS AUSTRALIA AICS CANADA DSL EEC
EINECS JAPAN ENCS KOREA ECL PHILIPPINES
PICCS USA FDA, FIFRA, TSCA CBI
Public RLN EINECS No. 200-405-4 ENCS
No. 9-476X ECL Serial No. KE-33935
42
CHEMLIST record, continued
INV On TSCA Inventory May 2002
Inventory Tape. On DSL Supplement
to Canada Gazette, Part I, January 26, 1991.
On EINECS Annex to Official Journal of
the European Communities, 15 June 1990. On
ENCS Unlisted chemical name. For ENCS
chemical class or category name, refer to
ENCS No. 9-476. On AICS Australian
Inventory of Chemical Substances, June 1996 Ed.
On ECL Korean Existing Chemicals
List, January 1997. On PICCS
Philippines Inventory of Chemicals and Chemical
Substances, 2000.
43
CHEMLIST record, continued
FA RN CAS Registry Number RLN
Regulatory List Number INV Inventory
Status PII EPA Pesticide Inert
Ingredients (FIFRA) PAFA FDA
Priority-Based Assessment of Food Additives
(PAFA) EECL European Community
Legislation WGK German Water Hazard
Class Substance List HTU Hazard,
Toxicology, and Use Information (RTECS)
44
CHEMLIST record, continued
U.S. EPA Regulations - FIFRA PII EPA
Pesticide Inert Ingredients URL
http//www.epa.gov/opprd001/inerts/lists.html (22
May 2002). This substance is classified as
List 3 Inerts of unknown toxicity. Listed
Name(s) Vitamin E acetate PII EPA Pesticide
Inert Ingredients EPA List of Pesticide
Product Inert Ingredients (May 1995) Listed
Name(s) Vitamin E acetate U.S. FDA
Regulations PAFA FDA Priority-Based
Assessment of Food Additives Priority-Based
Assessment of Food Additives (PAFA) File, FDA
Center for Food Safety and Applied Nutrition
(CFSAN) (1998) Listed Name(s) Tocopheryl
acetate, D-alpha-
45
CHEMLIST record, continued
European Community Regulations EECL
European Community Legislation Official
Journal of the European Communities, No L 132 (1
Jun 1996). Publication of Commission Decision
96/335/EC of 8 May 1996 establishing an inventory
and a common nomenclature of ingredients employed
in cosmetic products in accordance with Article
6(1) of the cosmetic products Directive
76/768/EEC. This substance is listed in Section
I. INCI Name TOCOPHERYL ACETATE
Function antioxidants WGK German Water Hazard
Class Substance List German Water Hazard
Class Substances List, 09 Jan 2002. This
substance has been assigned a Water Hazard
Classification under the June 1999 Administrative
Regulation on Substances Hazardous to Waters
(Verwaltungsvorschrift wassergefahrdende Stoffe)
in Germany. German Water Hazard
Classification (WGK) Number 1. Listed
Name(s) D,L-alpha-Tocopherolacetat.
Kenn-Number 1132. Classification according
to VwVwS. Miscellaneous Regulations or
Advisory Lists HTU Hazard, Toxicology,
and Use Information Drug / Therapeutic
Agent (RTECS)
46
CHEMCATS

• Online chemical catalogs file

47
CHEMCATS -- Organization

• CHEMCATS is a substance-based file
• Each record contains information about a
  substance and a particular commercial supplier.
• Supplier information for various global locations
  is included.

48
CHEMCATS -- Sources

• CHEMCATS information is gathered from various
  chemical suppliers catalogs.
• CHEMCATS is updated when new information is
  available.

49
CHEMCATS -- What a record looks like
Accession No. (AN) 20023005447
CHEMCATS Catalog Name (CO) VWR Chemical
Catalog Publication Date (PD) 10 May
2000 Chemical Name (CN) D-.alpha.-Tocophery
l Acetate CAS Registry No. (RN) 58-95-7
Absolute stereochemistry.
50
CHEMCATS record, continued
PRICES Quantity
N/A, Price contact supplier
COMPANY INFORMATION
VWR Scientific Products
Corporation Philadelphia Regional Distribution
Center 200 Center Square Rd. Bridgeport, NJ,
08014 USA Phone
1-800-932-5000 [phone] Fax (609)
467-5499 Web http//www.vwrsp.com
51
CIN

• Worldwide business news on the chemical industry

52
CIN -- Organization

• CIN is a document-based file
• Each record contains an bibliographic information
  and an abstract from Chemical Industry Notes (a
  print publication produced by CAS)
• Coverage concentrates on business news
• CIN is updated weekly

53
CIN -- Sources

• Sources for CIN include
• Journals
• Trade Magazines
• Newspapers
• Newsletters
• Government Publications
• Special Reports

54
CIN -- What a record looks like
AN 29(5)4376Y CIN TI Dainippon licenses
vitamin E ointment from Sekisui Chemical SO
Pharma Jpn., 10 Jan 2000 (20000110), 1679, p. 4.
ISSN 0285-4937 CODEN PHJAER. LA English
55
CIN record, continued
AB Dainippon Pharmaceutical and Sekisui
Chemical concluded a license agreement on
December 21, giving Dainippon exclusive worldwide
development and marketing rights to
high-concentration alpha-tocopherol acetate
ointments containing at least 10 vitamin E
acetate, including SEK-3001 ointment, under
development by Sekisui. Dainippon will continue
the Phase I clinical trial on SEK-3001 started by
Sekisui in Japan and plans to recruit overseas
licenses for these products. CC F (Corporate
Activities) ST drug company product licensing
agreement Japan CO Dainippon Pharmaceutical
Sekisui Chemical GT Japan RN 58-95-7
(.ALPHA.-TOCOPHEROL ACETATE) 58-95-7
(VITAMIN E ACETATE) 1406-18-4 (VITAMIN E)
56
MARPAT

• The keys to prophetic and generic substances in
  patents

57
MARPAT -- Organization

• MARPAT is a substance-based file
• Records contain the Markush structures taken from
  patents covered in CAplus
• Markush structures are prophetic substances
• MARPAT is structure searchable
• Weekly updates

58
MARPAT -- Sources

• Markush structures are taken from patents covered
  in CAplus
• 50 patent granting authorities
• Claims and disclosure sections of patents
• 1988-present

59
MARPAT -- what a record looks like
MSTR 1 G1 11 / 54
G2 H / Me MPL claim 1 NTE or
pharmacologically acceptable salts
60
File Synergy

• How the databases work together

61
Process Overview
Document
(if patent)
Chemical Substances
Bibliographic Information Abstract
Reactions, bibliographies, abstract
Markush structures
MARPAT
REGISTRY
CAplus/CA
CASREACT
62
REGISTRY/CAplus Synergy

• REGISTRY Access Points
• Chemical Names
• Molecular Formulas
• Structures
• Properties
• Sequences

• Answers
• CAS RNs
• Nomenclature
• Properties

REGISTRY

• Answers
• Research papers
• Value-added information
• Source Info
• Abstracts
• Indexing
• Citations

CAplus
63
Application to user interfaces

• STN
• User searches directly in REGISTRY
• REG is accessed via any of the points shown on
  previous slide
• User may invoke SELECT CHEM to extract all names
  and CAS RNs
• User crosses over to CAplus
• CAS RNs may be searched directly (L-number)
• SELECT CHEM information may be searched (E-number
  list)

64
Application to user interfaces

• SciFinder/Scholar
• Explore by chemical substance
• REGISTRY data are displayed
• Get References
• Finds CAplus references using CAS RNs from REG
• Get Related
• Cited/citing references (CAplus)
• Substances (extracts CAplus RNs and pulls
  substances from REGISTRY)

or
65
REGISTRY/CASREACT Synergy

• REGISTRY Access Points
• Chemical Names
• Molecular Formulas
• Structures
• Properties
• Sequences

• Answers
• CAS RNs
• Nomenclature
• Properties

REGISTRY

• Answers
• Chemical Reactions
• Bibliographies
• Abstracts

CASREACT
66
Application to user interfaces

• STN
• User locates a substance in REGISTRY
• User crosses CAS RN over and searches in CASREACT
• SciFinder/Scholar
• Explore by chemical substance (REG)
• Click A --gtB button (rxns from CASREACT)

67
NOTE!
STN and SciFinder use different implementations
of the CASREACT file. The CONTENT is the
same. The SEARCH FUNCTIONALITY is
different. Answer sets will not match between SF
and STN
68
CAplus/CASREACT Synergy

• Answers
• Research papers
• Value-added information
• Source Info
• Abstracts
• Indexing
• Citations

CAplus

• Answers
• Chemical Reactions
• Bibliographies
• Abstracts

CASREACT
69
Application to user interfaces

• STN
• User locates documents in CAplus
• User enters CASREACT and searches L-number answer
  set to obtain reactions
• SciFinder/Scholar
• Explore by research topic (CAplus)
• Refine to lt 100 refs (CAplus)
• Get related reactions (CASREACT)

70
NOTE!
STN and SciFinder use different implementations
of the CASREACT file. The CONTENT is the
same. The SEARCH FUNCTIONALITY is
different. Answer sets will not match between SF
and STN
71
REGISTRY/CHEMLIST Synergy

• REGISTRY Access Points
• Chemical Names
• Molecular Formulas
• Structures
• Properties
• Sequences

• Answers
• CAS RNs
• Nomenclature
• Properties

REGISTRY

• Answers
• Chemical Identifiers
• Nomenclature
• ID Numbers
• Regulatory Info
• National Inventories
• Other lists

CHEMLIST
72
Application to user interfaces

• STN
• User locates substance in REGISTRY
• User searches L-number in CHEMLIST
• SciFinder/Scholar
• Explore by chemical substance (REG)
• Click the scroll button for regulatory info
  (CHEMLIST)

73
REGISTRY/CHEMCATS Synergy

• REGISTRY Access Points
• Chemical Names
• Molecular Formulas
• Structures
• Properties
• Sequences

• Answers
• CAS RNs
• Nomenclature
• Properties

REGISTRY

• Answers
• Catalog Information
• Company contacts
• Pricing
• Quantities

CHEMCATS
74
Application to user interfaces

• STN
• User locates substance in REGISTRY
• User searches L-number in CHEMCATS
• SciFinder/Scholar
• Explore by chemical substance (REG)
• Click the tagged-flask button for commercial
  availability (CHEMCATS)

75
Summary

• Substance-based files
• REGISTRY
• Worlds premier substance database
• CHEMLIST
• Regulatory Info
• CHEMCATS
• Catalog Info
• MARPAT
• Markush structures (patents)

• Document-based files
• CAplus
• Worlds premier chemistry bibliographic database
• CASREACT
• Chemical reaction info
• CIN
• Chemical business info

76
Summary

• STN
• REGISTRY
• CAplus
• CASREACT
• CHEMLIST
• CHEMCATS
• CIN
• MARPAT

• SciFinder
• Explore by substance (REGISTRY)
• Get references (CAplus)
• Get related reactions (CASREACT)
• Regulated chemicals listing (CHEMLIST)
• Commercial sources (CHEMCATS)

77
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