Registration Dossier

Administrative data

Endpoint:
skin sensitisation, other
Remarks:
QSAR Prediction
Type of information:
(Q)SAR
Adequacy of study:
key study
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
QSAR Toolbox

2. MODEL (incl. version number)
QSAR Toolbox 4.1
Database version: 4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS#: 52372-36-8

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: sensitisation
see attachement

5. APPLICABILITY DOMAIN
The prediction is valid, as the test substance lies well within in applicability domain.
see attachement

6. ADEQUACY OF THE RESULT
see attachement

Data source

Reference
Reference Type:
other: QSAR Prediction Report
Title:
Unnamed
Year:
2018

Materials and methods

Principles of method if other than guideline:
QSAR Prediction
GLP compliance:
no
Justification for non-LLNA method:
QSAR Prediction

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder

Results and discussion

In vivo (LLNA)

Results
Key result
Remarks on result:
positive indication of skin sensitisation based on QSAR/QSPR prediction

Any other information on results incl. tables

Predicted endpoint: EC3; No effect specified; No species specified; No duration specified; No guideline specified

Predicted value: Category 1B

Unit/scale: Skin sensitization GHS (ordinal)

Data gap filling method: Read-across analysis

Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):

The prediction is based on 7 values, 4 of them (57.1%) equal to predicted value

Prediction confidence is measured by the p-value: 0.173

Applicant's summary and conclusion

Interpretation of results:
Category 1 (skin sensitising) based on GHS criteria
Conclusions:
Predicted value: Sensitizer
Executive summary:

Prediction summary

Predicted endpoint: EC3; No effect specified; No species specified; No duration specified; No guideline specified

Predicted value: Category 1B

Unit/scale: Skin sensitization GHS (ordinal)

Data gap filling method: Read-across analysis

Calculation approach (OECD principle 2 - Unambiguous algorithm): takes the highest mode value

from the nearest 5 neighbours

Active descriptor: log Kow (calculated)

Data usage: All values

Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):

The prediction is based on 7 values, 4 of them (57.1%) equal to predicted value

Prediction confidence is measured by the p-value: 0.173

Profiles used for grouping/subcategorization

Protein binding alerts for skin sensitization by OASIS (primary grouping): Michael Addition; Michael Addition >> Michael addition on

conjugated systems with electron withdrawing group; Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> Conjugated systems with electron withdrawing groups

log Kow (calculated): 5.66

Database(s) used:

- REACH Skin sensitisation database (normalised)

- Skin Sensitization

Category boundaries (applicability domain):

- Active descriptor(s) range:

- log Kow: from 1.37 to 4.25 target chemical is out of domain

- Response range:

- EC3 <OR> S M W N: from Category 1B to Category 1A

Profilers:

- Protein binding by OASIS (primary grouping) target chemical is in domain

Additional data pruning:

Data inconsistency filter 1 value(s) from 1 chemical(s)

Manually eliminated data points:

none