Registration Dossier
Registration Dossier
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EC number: 217-232-5 | CAS number: 1783-81-9
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation / corrosion, other
- Remarks:
- OECD QSAR 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:
c1(cc(ccc1)N)SC
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 irritation/corrosion
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
BfR Category: Structure contains Carbon (C), Hydrogen (H), Oxygen (O) and Halogen (Hal) atoms and Molecular Weight > 280 g/mol.
Profiler based on the BfR rule base for waiving EU C&L for skin corrosives (R34, R35) based on physico-chemical properties shown in the Toolbox (version 4.3.1):
| Profiler | result | within applicability domain |
| Skin irritation/corrosion Exclusion rules by BfR | Undefined | no |
| Skin irritation/corrosion Inclusion rules by BfR | Aromatic amines | yes |
Result: The target chemical match with the structural alert for aromatic amines.
Applicant's summary and conclusion
- Executive summary:
An irritating potential is foreseen based on the physico-chemical properties of the chemical as aromatic amine.
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.
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