Bis[4-(tert-butyl)benzoato-O]hydroxyaluminium

Endpoint summary

Description of key information

Skin sensitisation of the registered substance was predicted with the QSAR model CAESAR v2.1.6, implemented in the platform VEGA v1.1.4. The prediction was negative. However, this prediction does not fall in the applicability domain of this model. Further QSAR models (e.g. Danish QSAR database, OECD QSAR Toolbox v4.2) were applied to make a prediction on skin sensitisation for the registered substance. However, also in these models, the prediction was either not possible or not in the applicability domain. A negative indication for skin sensitisation is given by a profiling performed with the OECD QSAR Toolbox v4.2. No structural alerts for protein binding were identified by the relevant profilers for the substance and its potential metabolites. The possibility to perform in vitro assays according to OECD Guideline 442 was evaluated. However, based on the low water solubility (1.73E-7 mg/L, ChemAxon calculator) and the high logKow (7.52, ChemAxon calculator), the keratinocyte activation and dentritic cell activation test are not applicable for the substance (OECD Guideline 442D and 442E). The DPRA, if possible, would not allow alone a conclusion on C & L, as required.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Reference 1

Endpoint:

skin sensitisation, other

Remarks:

in silico

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018-05-25

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
VEGA v1.1.4

2. MODEL (incl. version number)
CAESAR v2.1.6

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[N+H4].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF

5. APPLICABILITY DOMAIN
please refer to attached QPRF

Guideline:

other: ECHA Guidance R.6

Principles of method if other than guideline:

- Software tool(s) used including version: VEGA v1.1.4
- Model(s) used: CAESAR v2.1.6
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'

Specific details on test material used for the study:

CC(C)(C)c1ccc(cc1)C(=O)O[Al](O)OC(=O)c1ccc(cc1)C(C)(C)C

Remarks on result:

no indication of skin sensitisation based on QSAR/QSPR prediction

The prediction was negative. However, this prediction does not fall in the applicability domain of this model. For further details, please refer to the attached QPRF.

Interpretation of results:

study cannot be used for classification

Conclusions:

The QSAR prediction for skin sensitisation was negative.

Executive summary:

Skin sensitisation of the registered substance was predicted with the QSAR model CAESAR v2.1.6, implemented in the platform VEGA v1.1.4. The prediction was negative. However, this prediction does not fall in the applicability domain of this model.

Reference 2

Endpoint:

skin sensitisation: in vitro

Remarks:

in silico prediction of protein-binding as surrogate for DPRA

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018-05-25

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:

1. SOFTWARE
OECD QSAR Toolbox v4.2

2. MODEL (incl. version number)
profilers relevant for skin sensitisation, autoxidation and skin metabolism simulator

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)(C)c1ccc(cc1)C(=O)O[Al](O)OC(=O)c1ccc(cc1)C(C)(C)C

Guideline:

other: ECHA R.6

Principles of method if other than guideline:

- Software tool(s) used including version: OECD QSAR Toolbox v4.2
- Model(s) used: profilers relevant for skin sensitisation, autoxidation and skin metabolism simulator
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'

Specific details on test material used for the study:

CC(C)(C)c1ccc(cc1)C(=O)O[Al](O)OC(=O)c1ccc(cc1)C(C)(C)C

Details on the study design:

Endpoint specific profilers and autoxidation simulation was applied to assess the potential of protein-binding, a crucial mode of action to induce skin sensitisation.

Remarks on result:

no indication of skin sensitisation

Remarks:

Based on the results of a profiling with the OECD QSAR Toolbox v4.2 in combination with an autoxidation and skin sensitisation simulation, no structural alerts for protein-binding were identified in the query substance and its metabolites.

Interpretation of results:

study cannot be used for classification

Conclusions:

No structural alerts for protein-binding were identified in the query substance and its metabolites.

Executive summary:

Endpoint specific and general profilers in combination with autoxidation and skin metabolism simulation were applied to assess the potential of protein-binding, a crucial mode of action to induce skin sensitisation OECD QSAR Toolbox v4.2). No structural alerts for protein-binding were identified in the query substance and its metabolites.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available