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

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Type of information:

(Q)SAR

Remarks:

Nexus DEREK v6.0.1 provides structural alerts for skin sensitisation

Adequacy of study:

key study

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 available. No QPRF was provided as model output

Justification for type of information:

1. SOFTWARE
Nexus DEREK

2. MODEL (incl. version number)
Nexus DEREK v6.0.1

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 QMRF for Nexus DEREK

5. APPLICABILITY DOMAIN
No alerts or issues related to applicability domain were triggered for the query substance. As skin sensitisation related structural alerts were triggered, the substance can be considered within the applicability domain of the model.

6. ADEQUACY OF THE RESULT
As the substance can be considered to fall within the applicability domain of the model, the final result and EC3 value provided by tool can be considered as reliable.

Data source

Reference

Reference Type:

publication

Title:

Computer prediction of possible toxic action from chemical structure; The DEREK system.

Author:

Sanderson DM & Earnshaw C

Year:

1991

Bibliographic source:

Human and Experimental Toxicology 10, 261

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

The query substance was provided as input to the Nexus DEREK v6.0.1 to see if any structural alerts for skin sensitisation were triggered by the system. Please refer to the attached QMRF and the prediction report generated using this tool for further information about the methodology.

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 vivo (LLNA)

Results

Key result

Parameter:

EC3

Value:

9.3

Remarks on result:

positive indication of skin sensitisation based on QSAR/QSPR prediction

Remarks:

moderate skin sensitiser

Any other information on results incl. tables

The query substance was predicted as skin sensitiser with Nexus DEREK v6.0.1 based on the following structural alert:

427 Aromatic primary or secondary amine

LLNA EC3 value was predicted using the Derek EC3 Model - 1.2.0.

Applicant's summary and conclusion

Interpretation of results:

Category 1B (indication of skin sensitising potential) based on GHS criteria

Remarks:

QSAR result predicted using Nexus DEREK

Conclusions:

The query substance was predicted as moderate skin sensitiser with an predicted LLNA EC3 of 9.3%

Executive summary:

The query substance was predicted as moderate skin sensitiser with an predicted LLNA EC3 of 9.3% using the Nexus DEREK v6.0.1. This result was based on the following structural alert triggered for this substance:427 Aromatic primary or secondary amine. The predicted LLNA EC3% suggests that the substance is a moderate skin sensitiser.