Registration Dossier

Toxicological information

Skin sensitisation

Currently viewing:

Administrative data

Endpoint:
skin sensitisation, other
Remarks:
in vivo
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) . The target substance FALLS within applicability domain
Cross-reference
Reason / purpose for cross-reference:
reference to other study

Data source

Reference
Reference Type:
other:
Title:
No information
Year:
2012
Bibliographic source:
QSAR toolbox v3.0

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: read-across
GLP compliance:
no
Type of study:
not specified

Test material

Constituent 1
Reference substance name:
Benzophenone
EC Number:
204-337-6
EC Name:
Benzophenone
Cas Number:
119-61-9
IUPAC Name:
benzophenone
Constituent 2
Reference substance name:
2-hexylcyclopentan-1-one
EC Number:
235-970-6
EC Name:
2-hexylcyclopentan-1-one
Cas Number:
13074-65-2
IUPAC Name:
2-hexylcyclopentanone
Constituent 3
Reference substance name:
7-methyl-2H-benzo-1,5-dioxepin-3(4H)-one
EC Number:
249-320-4
EC Name:
7-methyl-2H-benzo-1,5-dioxepin-3(4H)-one
Cas Number:
28940-11-6
IUPAC Name:
7-methyl-2H-1,5-benzodioxepin-3(4H)-one
Constituent 4
Reference substance name:
2-heptylcyclopentanone
EC Number:
205-273-1
EC Name:
2-heptylcyclopentanone
Cas Number:
137-03-1
IUPAC Name:
2-heptylcyclopentanone
Constituent 5
Reference substance name:
4-phenylbutenone
EC Number:
204-555-1
EC Name:
4-phenylbutenone
Cas Number:
122-57-6
IUPAC Name:
4-phenylbut-3-en-2-one
Constituent 6
Chemical structure
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
Constituent 7
Reference substance name:
2-acetylcyclohexanone
EC Number:
212-858-5
EC Name:
2-acetylcyclohexanone
Cas Number:
874-23-7
IUPAC Name:
2-acetylcyclohexanone
Constituent 8
Reference substance name:
152468-75-2
Cas Number:
152468-75-2
IUPAC Name:
152468-75-2
Constituent 9
Reference substance name:
7094-27-1
Cas Number:
7094-27-1
IUPAC Name:
7094-27-1
Details on test material:
- benzophenone 119-61-9:
- Molecular formula (if other than submission substance):C13H10O
- Molecular weight (if other than submission substance):182.22
- Smiles notation (if other than submission substance): O=C(c1ccccc1)c1ccccc1
- InChl (if other than submission substance):
- Physical state:Solid, white crystals or flakes
- skin sensitation: not sensitising
- Vapour pressure: 0.00257 hPa at 25℃

- Ethanone, 1-(1,4-dimethylcyclohexyl)- (9CI)- 152468-75-2
- Molecular formula :C10H18O
- Molecular weight:154.25
- Smiles notation:CCC=CCCCCCC=O
- log Kow: 2.91
- Skin Sensitisation: Negative


- 2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl-28940-11-6
- Molecular formula: C10H10O3
- Molecular weight:178.19
- Smiles notation:O=C1COc2c(OC1)ccc(c2)C
- log Kow:2.43
- Skin Sensitisation:Negative


-2-heptylcyclopentanone, 137-03-1
- Molecular formula:C12H22O
- Molecular weight:182.31
- Smiles notation:O=C1C(CCC1)CCCCCCC
- log Kow:4.00
- Skin Sensitisation:Negative


-Bicyclo[2.2.1]heptane, 2,2-dimethyl-3-methylene- 79-92-5
- Molecular formula:C10H16
- Molecular weight:136.24
- Smiles notation:C1(=C)C2CC(CC2)C1(C)C
- log Kow:4.35
- Skin Sensitisation:Negative


- 1,1,4-Trimethylcyclohexane- 7094-27-1
- Molecular formula:C9H18
- Molecular weight:126.24
- Smiles notation:CC1CCC(CC1)(C)C
- log Kow:4.46
- Skin Sensitisation:Negative


-Cyclohexanone, 2-acetyl-874-23-7
- Molecular formula:C8H12O2
- Molecular weight:140.18
- Smiles notation:O=C(C1C(=O)CCCC1)C
- log Kow:1.34
- Skin Sensitisation:Negative

Results and discussion

In vitro / in chemico

Results
Parameter:
other:
Remarks on result:
not measured/tested
Remarks:
this endpoint was generated by read-aross

Any other information on results incl. tables

The Logkow of the target susbtance is in the range of the values of the source susbtances.

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information