Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 200-945-0 | CAS number: 76-22-2
Toxicological information
Skin irritation / corrosion
Currently viewing:
Administrative data
- Endpoint:
- skin irritation / corrosion, other
- Type of information:
- migrated information: read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The target chemical should be classified as Bicycloheptane AND Bridged-ring carbocycles AND Cycloalkane AND Cycloketone AND Methyl by Organic Functional groups (extended) .
Data source
Reference
- Reference Type:
- other:
- Title:
- No information
- Year:
- 2 012
- Bibliographic source:
- Toolbox v.3.0
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: read-across
- GLP compliance:
- no
Test material
- Reference substance name:
- 2,6-dimethylheptan-4-one
- EC Number:
- 203-620-1
- EC Name:
- 2,6-dimethylheptan-4-one
- Cas Number:
- 108-83-8
- IUPAC Name:
- 2,6-dimethylheptan-4-one
- Reference substance name:
- Dodecyldimethylamine oxide
- EC Number:
- 216-700-6
- EC Name:
- Dodecyldimethylamine oxide
- Cas Number:
- 1643-20-5
- IUPAC Name:
- dodecyl(dimethyl)amine oxide
- Reference substance name:
- Camphene
- EC Number:
- 201-234-8
- EC Name:
- Camphene
- Cas Number:
- 79-92-5
- Molecular formula:
- C10H16
- IUPAC Name:
- 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane
- Reference substance name:
- Cyclohexanone
- EC Number:
- 203-631-1
- EC Name:
- Cyclohexanone
- Cas Number:
- 108-94-1
- IUPAC Name:
- cyclohexanone
- Reference substance name:
- Carbon black
- EC Number:
- 215-609-9
- EC Name:
- Carbon black
- Cas Number:
- 1333-86-4
- Molecular formula:
- C CH4
- IUPAC Name:
- Carbon black
- Reference substance name:
- N,N-dimethyloctadecylamine N-oxide
- EC Number:
- 219-919-5
- EC Name:
- N,N-dimethyloctadecylamine N-oxide
- Cas Number:
- 2571-88-2
- IUPAC Name:
- dimethyl(octadecyl)amine oxide
- Reference substance name:
- Pentane-2,4-dione
- EC Number:
- 204-634-0
- EC Name:
- Pentane-2,4-dione
- Cas Number:
- 123-54-6
- IUPAC Name:
- pentane-2,4-dione
- Reference substance name:
- Acetone
- EC Number:
- 200-662-2
- EC Name:
- Acetone
- Cas Number:
- 67-64-1
- IUPAC Name:
- acetone
- Reference substance name:
- Dimethyl phosphonate
- EC Number:
- 212-783-8
- EC Name:
- Dimethyl phosphonate
- Cas Number:
- 868-85-9
- IUPAC Name:
- dimethyl phosphonate
- Reference substance name:
- Butanedione
- EC Number:
- 207-069-8
- EC Name:
- Butanedione
- Cas Number:
- 431-03-8
- IUPAC Name:
- biacetyl
- Details on test material:
- Chemical NO.1
1.1. CAS number:
108-83-8
1.2. Other regulat ory numbers:
Not reported
1.3. Chemical name(s):
di-iso-butylketone
1.4. Molecular formula:
C9H18O
1.5. Molecular weight
142.24
1.6. Smiles notation:
CC(C)CC(=O)CC(C)C
QSAR TOOLBOX: log kow: 2.56
“primary Irritation index”: 2.00
Disseminated dossier: log kow: 3.71
Result: not irritating
Chemical NO.2
2.1. CAS number:
1643-20-5
2.2. Other regulat ory numbers:
Not reported
2.3. Chemical name(s):
1-dodecanamine, n,n-dimethyl-, n-oxide
2.4. Molecular formula:
C14H31NO
2.5. Molecular weight
229.4
2.6. Smiles notation:
CCCCCCCCCCCC[N+](C)(C)[O-]
QSAR TOOLBOX: log kow: 2.38
“primary Irritation index”: 0.00, 1.41, 2.00
Disseminated dossier: log kow: N/A
Result: N/A
Chemical NO.3
3.1. CAS number:
79-92-5
3.2. Other regulat ory numbers:
Not reported
3.3. Chemical name(s):
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptanes camphene
3.4. Molecular formula:
C10H16
3.5. Molecular weight
136.23
3.6. Smiles notation:
C=C1C2CCC(C1(C)C)C2
QSAR TOOLBOX: log kow: 4.35
“primary Irritation index”: 2.00
Disseminated dossier: log kow: 4.22
“primary Irritation index”: 2.00
Result: not irritating
Chemical NO.4
4.1. CAS number:
108-94-1
4.2. Other regulat ory numbers:
Not reported
4.3. Chemical name(s):
cyclohexanone
4.4. Molecular formula:
C6H10O
4.5. Molecular weight
98.14
4.6. Smiles notation:
C1CCCCC1=O
QSAR TOOLBOX: log kow: 1.13
“primary Irritation index”: 2.00
Disseminated dossier: log kow: 0.86
Result: irritating
Chemical NO.5
5.1. CAS number:
1333-86-4
5.2. Other regulat ory numbers:
Not reported
5.3. Chemical name(s):
carbon black
5.4. Molecular formula:
C
5.5. Molecular weight
12
5.6. Smiles notation:
C
QSAR TOOLBOX: log kow: 0.776
“primary Irritation index”: 0.00
Disseminated dossier: log kow: N/A
Result: N/A
Chemical NO.6
6.1. CAS number:
2571-88-2
6.2. Other regulat ory numbers:
Not reported
6.3. Chemical name(s):
octadecanamine, n,n-dimethyl-, n-oxide
6.4. Molecular formula:
C20H43NO
6.5. Molecular weight
313.56
6.6. Smiles notation:
CCCCCCCCCCCCCCCCCCN(C)(C)=O
QSAR TOOLBOX: log kow: 5.33
“primary Irritation index”: 0.00
Disseminated dossier: log kow: N/A
Result: N/A
Chemical NO.7
7.1. CAS number:
123-54-6
7.2. Other regulat ory numbers:
Not reported
7.3. Chemical name(s):
2,4-pentanedione
pentane-2,4-dione
acetylacetone
pentanedione, 2,4-
7.4. Molecular formula:
C5H8O2
7.5. Molecular weight
100.12
7.6. Smiles notation:
CC(=CC(=O)C)
QSAR TOOLBOX: log kow: 0.0523
“primary Irritation index”: 2.00
Disseminated dossier: log kow: 0.68
Result: slightly irritating
Chemical NO.8
8.1. CAS number:
67-64-1
8.2. Other regulat ory numbers:
Not reported
8.3. Chemical name(s):
2-propanone
acetone
methyl ketoneacetone
propan-2-one
8.4. Molecular formula:
C3H6O
8.5. Molecular weight
58.08
8.6. Smiles notation:
CC(=O)C
QSAR TOOLBOX: log kow: -0.235
“primary Irritation index”: 2.00
Disseminated dossier: log kow: -0.24
Result: not irritating
Chemical NO.9
9.1. CAS number:
868-85-9
9.2. Other regulat ory numbers:
Not reported
9.3. Chemical name(s):
dimethyl hydrogen phosphite
dimethyl phosphite
dimethyl hydrogen phosphate
dimethyl phosphonate
phosphonic acid, dimethyl ester
9.4. Molecular formula:
C2H7O3P
9.5. Molecular weight
110.05
9.6. Smiles notation:
COP(=O)OC
QSAR TOOLBOX: log kow: -1.13
“primary Irritation index”: 2.00
Disseminated dossier: log kow: -1.2
Result: not irritating
Chemical NO.10
10.1. CAS number:
431-03-8
10.2. Other regulat ory numbers:
Not reported
10.3. Chemical name(s):
diacetyl
butane-2,3-dione
dimethyl glyoxal
butanedione
2,3-butanedione
2,3-butanedione (diacetyl)
10.4. Molecular formula:
C4H6O2
10.5. Molecular weight
86.09
10.6. Smiles notation:
CC(=O)C(=O)C
QSAR TOOLBOX: log kow: -1.34
“primary Irritation index”: 0.630
Disseminated dossier: log kow: N/A
Result: N/A
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Constituent 6
Constituent 7
Constituent 8
Constituent 9
Constituent 10
Results and discussion
In vivo
Results
- Irritation parameter:
- primary dermal irritation index (PDII)
- Basis:
- mean
- Score:
- 1.43
- Remarks on result:
- other: no data for time point
Applicant's summary and conclusion
- Interpretation of results:
- not irritating
- Remarks:
- Migrated information
- Conclusions:
- the log kow of target substance is 3.04, "Primary Irritation Index" is 1.43
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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