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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 205-550-7 | CAS number: 142-62-1
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Remarks:
- other: Qualitative mechanistic read-across approach
- Type of information:
- migrated information: read-across based on grouping of substances (category approach)
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Qualitative mechanistic read-across approach
Cross-reference
- Reason / purpose for cross-reference:
- reference to same study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
- Principles of method if other than guideline:
- QSAR Toolbox (v 2.2) prediction for skin sensitisation based on read-across (categorization approach based on organic functional groups)
- Type of study:
- other: Qualitative mechanistic read-across approach
Test material
- Reference substance name:
- Hexanoic acid
- EC Number:
- 205-550-7
- EC Name:
- Hexanoic acid
- Cas Number:
- 142-62-1
- Molecular formula:
- C6H12O2
- IUPAC Name:
- hexanoic acid
- Details on test material:
- - Name of test material (as cited in study report): hexanoic acid, C6
- Analogues used in the categorization approach on the basis of functional groups (alcohol, carboxylic acid, methyl, methylene):
octanoic acid; (2s)-2-hydroxy-2-methylbutanedioic acid; nonanoic acid; alpha-hydroxycaprylic acid; alpha-hydroxycaproic acid; 2-hydroxy-2-methylsuccinic acid
- SMILES notation of the analogues used in the categorization approach: CCCCCCCC(=O)O; C(=O)(O)C{P-}(C)(O)CC(=O)O; CCCCCCCCC(=O)O; CCCCCCC(O)C(=O)O; CCCCC(O)C(=O)O; O=C(O)CC(O)(C)C(=O)O
- Analytical purity: not applicable
Constituent 1
In vivo test system
Test animals
- Species:
- other: not applicable
- Strain:
- other: not applicable
Study design: in vivo (non-LLNA)
Inductionopen allclose all
- Route:
- other: not applicable
- Vehicle:
- other: not applicable
- Concentration / amount:
- not applicable
Challengeopen allclose all
- Route:
- other: not applicable
- Vehicle:
- other: not applicable
- Concentration / amount:
- not applicable
- No. of animals per dose:
- not applicable
Results and discussion
In vivo (non-LLNA)
Results
- Reading:
- other: read-across-prediction
- Group:
- other: hexanoic acid
- Clinical observations:
- in vivo skin sensitisation: negative
- Remarks on result:
- other: Reading: other: read-across-prediction. Group: other: hexanoic acid. Clinical observations: in vivo skin sensitisation: negative.
Any other information on results incl. tables
Table 1: Profiles of the analogues used for read-across
Analogue # |
A1 |
A2 |
A3 |
A4 |
A5 |
A6 |
Chemical name |
Octanoic acid |
(2s)-2-hydroxy-2-methylbutanedioic acid |
Nonanoic acid |
alpha-hydroxycaprylic acid |
alpha-hydroxycaproic acid |
2-hydroxy-2-methylsuccinic acid |
CAS No. |
124-07-2 |
6236-09-5 |
112-05-0 |
*0-08-5 |
*0-09-9 |
*0-16-1 |
SMILES code |
CCCCCCCC(=O)O |
C(=O)(O)C{P-}(C)(O)CC(=O)O |
CCCCCCCCC(=O)O |
CCCCCCC(O)C(=O)O |
CCCCC(O)C(=O)O |
O=C(O)CC(O)(C)C(=O)O |
Protein binding by OASIS |
No binding |
No binding |
No binding |
No binding |
No binding |
No binding |
Protein binding by OECD |
No binding |
No binding |
No binding |
No binding |
No binding |
No binding |
Protein binding potency |
Not possible to classify |
Not possible to classify |
Not possible to classify |
Not possible to classify |
Not possible to classify |
Not possible to classify |
Organic functional groups |
Alcohol; Carboxylic acid; Methyl; Methylene |
Alcohol; Carboxylic acid; Methyl; Methylene |
Alcohol; Carboxylic acid; Methyl; Methylene |
Alcohol; Carboxylic acid; Methyl; Methylene |
Alcohol; Carboxylic acid; Methyl; Methylene |
Alcohol; Carboxylic acid; Methyl; Methylene |
In vivo skin sensitisation |
Negative |
Negative |
Negative |
Weak sensitizer |
Negative |
Negative |
Reference source |
Unilever, 2002 |
Patlewicz et al, Reg Tox Pharm, 2007, 48, 225n. |
Givaudan, 2007 |
TOPKAT database, 1986-97 |
TOPKAT database, 1986-97 |
Kern et al, Dermat, 2010, 21(1), 8n |
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: other: QSAR Toolbox prediction based on read-across
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
