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EC number: 252-722-2 | CAS number: 35773-43-4
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#: 35773-43-4
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached report
5. APPLICABILITY DOMAIN
see attached report
6. ADEQUACY OF THE RESULT
see attached report
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-(5-chlorobenzoxazol-2-yl)-7-(diethylamino)-2-benzopyrone
- EC Number:
- 252-722-2
- EC Name:
- 3-(5-chlorobenzoxazol-2-yl)-7-(diethylamino)-2-benzopyrone
- Cas Number:
- 35773-43-4
- Molecular formula:
- C20H17ClN2O3
- IUPAC Name:
- 3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2H-chromen-2-one
- Test material form:
- solid
Constituent 1
Results and discussion
In vivo (LLNA)
Results
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
Any other information on results incl. tables
Prediction summary
Predicted endpoint: S M W N; No effect specified; No species specified; No duration specified; No guideline specified
Predicted value: Negative
Unit/scale: Skin sensitisation II (ECETOC)
Data gap filling method: Read-across analysis, executed via AW "Skin sensitization"
Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):
The prediction is based on 1 values, 1 of them (100%) equal to predicted value
Prediction confidence is measured by the p-value: 0.5
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- Predicted value: Non sensitizer
- Executive summary:
Prediction summary
Predicted endpoint: S M W N; No effect specified; No species specified; No duration specified; No guideline specified
Predicted value: Negative
Unit/scale: Skin sensitisation II (ECETOC)
Data gap filling method: Read-across analysis, executed via AW "Skin sensitization"
Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):
The prediction is based on 1 values, 1 of them (100%) equal to predicted value
Prediction confidence is measured by the p-value: 0.5
Target profiles
(OECD principle 5 - Chemical and biological mechanisms)
Profiles used for grouping/subcategorization
Grouping with metabolism: 'Skin metabolism simulator' (primary grouping): Parent and 3 metabolites:; Has all of the required categories: Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes; Has the following additional categories: No alert found, Schiff base formation, Schiff base formation >> Schiff base formation with carbonyl compounds
Substance type (subcategorization): Discrete chemical; Mono constituent (predefined); Organic
Protein binding alerts for skin sensitization by OASIS with Autoxidation simulator (subcategorization): No alert found
Protein binding alerts for skin sensitization by OASIS with Skin metabolism simulator (subcategorization): No alert found; Schiff base formation; Schiff base formation >> Schiff base formation with carbonyl compounds; Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes
Structure similarity (subcategorization) [90%,100%]
log Kow (calculated): 4.81
Analogue(s) selection
(OECD principle 3 - Applicability domain)
Database(s) used:
- Skin Sensitization
Category boundaries (applicability domain):
- Active descriptor(s) range:
- log Kow: from 2.26 to 2.26 target chemical is out of domain
- Response range:
- EC3 <OR> S M W N: from Negative to Negative
Profilers:
- Grouping with metabolism: 'Skin metabolism
simulator' (primary grouping)
target chemical is in domain
- Substance type (subcategorization) target chemical is in domain
- Protein binding alerts for skin sensitization by
OASIS with Autoxidation simulator
(subcategorization)
target chemical is in domain
- Protein binding alerts for skin sensitization by
OASIS with Skin metabolism simulator
(subcategorization)
target chemical is in domain
- Structure similarity (subcategorization) target chemical is in domain
Additional data pruning:
none
Manually eliminated data points:
none
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