4,4'-methylenebis(2,6-xylidine)

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation / corrosion, other

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

17/04/2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

QMRF is provided as model output. The model doesn't provide any QPRF report

Justification for type of information:

1. SOFTWARE
Danish QSAR Database

2. MODEL (incl. version number)
Three individual models incorporated into Danish QSAR Database were used:
Case Ultra, SciQSAR and Leadscope

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Nc1c(C)cc(Cc2cc(C)c(N)c(C)c2)cc1C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached QMRFs for each of the three QSAR models.

5. APPLICABILITY DOMAIN
The substance falls within the applicability domain of the applied models. Please refer to the attached QMRFs.

6. ADEQUACY OF THE RESULT
As the substance falls within the applicability domain of the applied models, the final prediction was considered as reliable.

Data source

Reference

Reference Type:

other: User Manual

Title:

User Manual for the Danish (Q)SAR Database

Author:

Danish (Q)SAR Data
base, Division of Diet, Disease Prevention and Toxicology, National
Food Institute, Technical University of Denmark

Year:

2016

Bibliographic source:

Danish (Q)SAR Data base, Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

Please refer to the attached QMRF reports to get further information about the model development and validation approach of each of the three models integrated into the Danish QSAR Database.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

4,4'-methylenebis(2,6-xylidine)

EC Number:

223-786-9

EC Name:

4,4'-methylenebis(2,6-xylidine)

Cas Number:

4073-98-7

Molecular formula:

C17H22N2

IUPAC Name:

4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline

Results and discussion

In vitro

Results

Remarks on result:

positive indication of irritation

Applicant's summary and conclusion

Interpretation of results:

other: QSAR result

Conclusions:

Based on the battery prediction derived using the three models incorporated into Danish QSAR Database (Leadscope, Case Ultra and SciQSAR), the query substance was predicted as non-irritant to the skin.

Executive summary:

Based on the battery prediction derived using the three models incorporated into Danish QSAR Database (Leadscope, Case Ultra and SciQSAR), the query substance was predicted as non-irritant to the skin. The query substance falls within the applicability domain of all the three models, therefore the prediction can be considered as reliable.