Registration Dossier
Registration Dossier
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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
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