Bisisobutyryl peroxide

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in chemico

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

The OECD toolbox predictes that the registered substance has the potential for protein binding (skin sensitization). The registered substance is thermally and hydrolytically unstable. It is not known whether this property impacts the proposed mechanism of action or whether the Toobox takes this property into account. DEREK Nexus and TOPKAT also predict skin sensitization. In accordance with column 2 of REACH Annex VII, the test for skin sensitization (required in section 8.3) does not need to be conducted as the substance is classified as corrosive to the skin (see IUCLID section 7.3). However, based on QSAR modeling, the substance is self-classified as a skin sensitizer.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2012

Report date:

2012

Materials and methods

Test guideline

Qualifier:

no guideline required

Principles of method if other than guideline:

OECD QSAR Toolbox v2.3.0.1132

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Bisisobutyryl peroxide

EC Number:

222-340-0

EC Name:

Bisisobutyryl peroxide

Cas Number:

3437-84-1

Molecular formula:

C8H14O4

IUPAC Name:

2-methylpropanoyl 2-methylpropaneperoxoate

Specific details on test material used for the study:

Not applicable

In chemico test system

Details on the study design:

OECD QSAR Toolbox v2.3.0.1132

Results and discussion

In vitro / in chemico

Results

Key result

Remarks on result:

other: The OECD toolbox predictes that the registered substance has the potential for protein binding (skin sensitization).

Any other information on results incl. tables

The OECD toolbox predictes that the registered substance has the potential for protein binding (skin sensitization). The registered substance is thermally and hydrolytically unstable. It is not known whether this property impacts the proposed mechanism of action or whether the Toobox takes this property into account. DEREK Nexus and TOPKAT also predict skin sensitization. In accordance with column 2 of REACH Annex VII, the test for skin sensitization (required in section 8.3) does not need to be conducted as the substance is classified as corrosive to the skin (see IUCLID section 7.3). However, based on QSAR modeling, the substance is self-classified as a skin sensitizer.

Applicant's summary and conclusion

Interpretation of results:

Category 1 (skin sensitising) based on GHS criteria

Conclusions:

According to the Toolbox, compounds with this similar structure react by attack of the protein nucleophile on one of the central oxygen atoms, with a carboxylate anion acting as a leaving group. The central oxygen atoms of diacyl hydroperoxides, including benzoylperoxide, are electron deficient, compared to dialkyl peroxides. DEREK Nexus and TOPKAT also predict skin sensitization. Based on this, diisobutyryl peroxide is self-classified as a skin sensitizer.

Executive summary:

OECD Toolbox indicates the potential for skin sensitization via protein nucleophilic acyloxylation. DEREK Nexus and TOPKAT also predict skin sensitization. A skin sensitization study is not available. In accordance with column 2 of REACH Annex VII, the test for skin sensitization (required in section 8.3) does not need to be conducted as the substance is classified as corrosive to the skin (see IUCLID section 7.3).

However, based on QSAR modeling, diisobutyryl peroxide is self-classified as a skin sensitizer.