1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Remarks:

Validated QSAR model

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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

Justification for type of information:

The OECD QSAR Toolbox is a freely available computational tool developed by the Laboratory of Mathematical Chemistry (LMC) of “Prof. Dr. As. Zlatarov” University (Bulgaria) that can be used for regulatory purposes.

Data source

Reference

Reference Type:

other: OECD QSAR Toolbox (v4.5 SP1), prediction report

Title:

OECD QSAR Toolbox (v4.5), Automated Workflow Prediction Report

Author:

Developed by the Laboratory of Mathematical Chemistry (LMC) of “Prof. Dr. As. Zlatarov” University (Bulgaria)

Year:

2022

Bibliographic source:

Laboratory of Mathematical Chemistry (LMC) of “Prof. Dr. As. Zlatarov” University (Bulgaria). https://qsartoolbox.org/

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Test material

Test material information

Constituent 1

Reference substance name:

1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione

EC Number:

257-913-4

EC Name:

1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione

Cas Number:

52434-90-9

Molecular formula:

C12H15Br6N3O3

IUPAC Name:

tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione

impurity 1

Reference substance name:

unknown impurities

IUPAC Name:

unknown impurities

Test material form:

solid: particulate/powder

Results and discussion

In vivo (non-LLNA)

Results

Remarks on result:

positive indication of skin sensitisation

Remarks:

The automated workflow for skin sensitisation potential prediction implemented in the OECD QSAR Toolbox is based on LLNA and GPMT experimental data, and qualitatively predicts these endpoints. Further information on results is provided in section "Any other information on results incl. tables".

Any other information on results incl. tables

The automated workflow for skin sensitisation potential prediction implemented in the OECD QSAR Toolbox is based on experimental EC3 data from LLNA (Local Lymph Node Assay) and from skin sensitization data from GPMT (Guinea Pig Maximization Test) assays. The model qualitatively predicts skin sensitisation in vivo endpoint according to different profiling criteria.

In the present case, protein binding structural alerts for skin sensitization by OASIS (alkyl halides) are detected in the target molecule AP 729. Further details on the prediction and on the category members can be found in the attached QPRF and data matrix. 

The substance is predicted to have the potential to cause skin sensitising effects. 

Applicant's summary and conclusion

Interpretation of results:

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

Conclusions:

According to the automated workflow for skin sensitisation potential prediction implemented in the OECD QSAR Toolbox, the substance is predicted to have the potential to cause skin sensitising effects. 

Executive summary:

The automated workflow for skin sensitisation potential prediction implemented in the OECD QSAR Toolbox is based on experimental EC3 data from LLNA (Local Lymph Node Assay) and from skin sensitization data from GPMT (Guinea Pig Maximization Test) assays. 

Protein binding structural alerts for skin sensitization are detected in the target molecule AP 729. 

The substance is therefore predicted to have the potential to cause skin sensitising effects.