Registration Dossier
Registration Dossier
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EC number: 257-884-8 | CAS number: 52372-36-8
Skin sensitisation
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:
- 2 018
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 substance name:
- 3-(diethylamino)-7-oxo-7H-[1]benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile
- EC Number:
- 257-884-8
- EC Name:
- 3-(diethylamino)-7-oxo-7H-[1]benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile
- Cas Number:
- 52372-36-8
- Molecular formula:
- C23H18N4O2
- IUPAC Name:
- 17-(diethylamino)-11-oxo-14-oxa-3,10-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaene-12-carbonitrile
- Test material form:
- solid: particulate/powder
Constituent 1
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
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