Registration Dossier
Registration Dossier
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EC number: 217-232-5 | CAS number: 1783-81-9
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- genetic toxicity in vitro, 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:
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: mutagenicity
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Guideline:
- other:
- Version / remarks:
- 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
Mutagenicity profilers in the Toolbox (version 4.3.1)
| Profiler | Result | within applicability domain |
| DNA binding by OASIS | Radical; Radical >> Radical mechanism via ROS formation (indirect); Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines; Radical >> Radical mechanism via ROS formation (indirect) >> Thiols; SN1; SN1 >> Nucleophilic attack after nitrenium ion formation; SN1 >> Nucleophilic attack after nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines |
yes |
| DNA binding by OECD | SN1; SN1 >> Nitrenium Ion formation; SN1 >> Nitrenium Ion formation >> Primary aromatic amine |
yes |
| DNA alerts for AMES by OASIS | No alert found | yes |
| DNA alerts for CA and MNT by OASIS | No alert found |
yes |
| in vitro mutagenicity (Ames test) alerts by ISS | Primary aromatic amine, hydroxyl amine and its derived esters |
yes |
| in vivo mutagenicity (Micronucleus) alerts by ISS | Primary aromatic amine, hydroxyl amine and its derived esters |
yes |
| Protein binding alerts for chromosomal aberration by OASIS | No alert found | yes |
| Carcinogenicity (genotox and non-genotox) alerts by ISS | Primary aromatic amine, hydroxyl amine and its derived esters (Genotox); Structural alert for genotoxic carcinogenicity |
yes |
| Oncologic Primary Classification | Aromatic Amine Type Compounds |
yes |
The Toolbox results for mutagenicity are based on primary aromatic amines, hydroxyl amines and their derived esters.
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).
The QSAR Toolbox refers to 'primary aromatic amines, hydroxyl amines and their derived esters' with regard to mutagenicity and carcinogenicity.
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.
