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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 217-232-5 | CAS number: 1783-81-9
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- OECD Toolbox
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Study period:
- 2019
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
OECD QSAR Toolbox
2. MODEL (incl. version number)
Toolbox Version 4.3.1 (released February 2019)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles code:
C1C=CC(=CC=1SC)N
CAS-Number:
1783-81-9 (mono constituent)
Chemical name:
3-(methylthio)aniline
Molecular formula:
C7H9NS
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: skin sensitization
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: QSAR Toolbox version 4.3.1
- Model(s) used: QSAR Toolbox
Test material
- Reference substance name:
- 3-(methylthio)aniline
- EC Number:
- 217-232-5
- EC Name:
- 3-(methylthio)aniline
- Cas Number:
- 1783-81-9
- Molecular formula:
- C7H9NS
- IUPAC Name:
- 3-(methylsulfanyl)aniline
- Test material form:
- liquid
Constituent 1
Results and discussion
Any other information on results incl. tables
Skin sensitization profilers in the Toolbox (version 4.3.1)
| Profiler | result | within applicability domain |
| Protein binding by OASIS | no alert found | yes |
| protein binding by OECD | no alert found | yes |
| protein binding potency GHS | not possible to classify according to these rules (GHS) | no |
protein binding potency Cys (DPRA 13 %) protein binding potency Lys (DPRA 13 %) |
DPRA less than 9 % (DPRA 13 %) DPRA less than 9 % (DPRA 13 %) |
yes yes |
| Keratinocyte gene expression | not possible to classify according to these rules | no |
| protein binding alerts for skin sensitization according to GHS | no alert found | yes |
| protein binding potency h-CLAT | no alert found | yes |
Skin permeability (beta): high skin permeability
Applicant's summary and conclusion
- Executive summary:
The structure activity relationship of the substance was investigated by using the QSAR Toolbox 4.3.1 (released 2019). No protein binding alerts for skin sensitization were identified in silico by the OECD QSAR Toolbox. A high skin permeability is predicted in the Toolbox (Schlecker, 2019).
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.
