Registration Dossier

Toxicological information

Skin irritation / corrosion

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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:
2012
Bibliographic source:
Toolbox v.3.0

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: read-across
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Type:
Constituent
Type:
Constituent
Type:
Constituent
Type:
Constituent
Type:
Constituent
Type:
Constituent
Type:
Constituent
Type:
Constituent
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

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