3-(methylthio)aniline

Eye irritation

Administrative data

Endpoint:

eye irritation, 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: eye irritation

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2019

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

Test material information

Constituent 1

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

Results and discussion

Any other information on results incl. tables

BfR Category: Structure contains Carbon (C), Nitrogen (N) and Sulphur (S) atoms and log Kow > 1.5.

 

Profiler based on the BfR rule base for waiving EU C&L for eye irritation/corrosion based on physico-chemical properties shown in the Toolbox (version 4.3.1):

 

Profiler	result	within applicability domain
Eye irritation/corrosion Exclusion rules by BfR	Group CNS log Kow > 1.5 Undefined	yes
Eye irritation/corrosion Inclusion rules by BfR	Inclusion rules not met	yes

 

Result: The target chemical does not match any of the criteria specified in this profiling scheme.

Conclusion: Since the substance contains Carbon, Nitrogen and Sulphur atoms (CNS) and the log Kow is predicted as > 1.5, the substance is NOT R36 (irritating to eyes). Thus no irritating potential to eyes is foreseen based on the physico-chemical properties of the chemical.

 

Applicant's summary and conclusion

Executive summary:

Profiler based on the BfR rule base for waiving EU C&L for eye irritants/corrosives) based on physico-chemical properties were shown in the OECD QSAR Toolbox (version 4.3.1; released 2019). According to the BfR Category the structure contains Carbon (C), Nitrogen (N) and Sulphur (S) atoms and a log Kow > 1.5, the substance is NOT R36. Thus no eye irritating potential is foreseen based on the physico-chemical properties of the chemical.