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Toxicological information

Respiratory sensitisation

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Administrative data

Endpoint:
respiratory sensitisation: in vivo
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
22 June 2020
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
OECD QSAR Toolbox v4.4

2. MODEL (incl. version number)
Read-across analysis (manual approach)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)c1cc(C(C)C)c(N=C=O)c(C(C)C)c1N=C=O

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

5. APPLICABILITY DOMAIN
The substance does not fall completely in the applicability domain of the category as the logKow is higher than the one of the other category members. Nevertheless, this is considered not to reduce the reliability of the prediction, because the sensitisation mode-of-action is clearly determined by the isocyanate group. This isocyanate group is the common feature of all category members

Data source

Reference
Reference Type:
other: QSAR software
Title:
Unnamed
Year:
2020

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: OECD QSAR Toolbox v4.4
- Model(s) used: Read-across analysis (manual approach)
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid
Specific details on test material used for the study:
CC(C)c1cc(C(C)C)c(N=C=O)c(C(C)C)c1N=C=O

Results and discussion

Results:
The prediction of the read-across analysis was positive. The prediction is based on 3 values, 3 of them (100%) equal to predicted value. Prediction confidence is measured by the p-value: 0.125

Applicant's summary and conclusion

Interpretation of results:
Category 1 (respiratory sensitising) based on GHS criteria
Conclusions:
The substance was predicted positive for respiratory sensitisation in a read-across analysis performed with the OECD QSAR Toolbox v4.4.
Executive summary:

A read-across analysis was performed with the OECD QSAR Toolbox v4.4. Grouping was performed with the profiler US EPA New Chemical Categories in the group Isocyanates. The prediction was positive. The prediction is based on 3 values, 3 of them (100%) equal to predicted value. Prediction confidence is measured by the p-value: 0.125