Registration Dossier
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EC number: 202-090-9 | CAS number: 91-68-9
Endpoint summary
Administrative data
Description of key information
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 2.3.
- GLP compliance:
- no
- Type of study:
- Draize test
- Species:
- human
- Sex:
- not specified
- Route:
- other: no data
- Vehicle:
- no data
- Route:
- other: no data
- Vehicle:
- no data
- Reading:
- 1st reading
- Group:
- test chemical
- No. with + reactions:
- 0
- Clinical observations:
- non sensitizing
- Remarks on result:
- other: Reading: 1st reading. Group: test group. No with. + reactions: 0.0. Clinical observations: non sensitizing.
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The substance 3-diethylaminophenol was observed to be non sensitizing to human skin.
- Executive summary:
According to the quantitative structure activity relationship model prediction, 3-diethylaminophenol was predicted as non sensitizing to human skin.
Reference
The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((("a" and ("b" and ( not "c") ) ) and "d" ) and "e" ) and ("f" and "g" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Arene AND Methyl AND Methylene AND Phenol by Organic functional groups
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Activated alkyl esters OR alpha,beta-carbonyl compounds with polarized double bonds OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nucleophilic substitution at sp3 Carbon atom OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 by Protein binding by OASIS
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis
Domain logical expression index: "e"
Similarity boundary:Target: c1(O)cc(N(CC)CC)ccc1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "f"
Parametric boundary:The target chemical should have a value of log Kow which is >= 1.55
Domain logical expression index: "g"
Parametric boundary:The target chemical should have a value of log Kow which is <= 2.49
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Based on studies of target substance CAS NO 91-68-9 and read across reviewed for skin sensitization from reliable sources having Klimisch rating 2considering the weight of evidence approach.
The summary of the results are presented below
Sr. No
End point
effect
Species
Remark
1
Skin sensitization
not sensitizing
Humans
Predicted data of target chemical
2
Skin sensitization
not sensitizing
mouse
Data is from publication for CAS NO 108-46-3
3
Skin sensitization
not sensitizing
mouse
Data is from publication for CAS NO 108-46-3
4
Skin sensitization
not sensitizing
mouse
Data is from publication for CAS NO 108-46-3
Based on results summarized in above table for the target chemical CAS NO 91-68-9 and read across, it can be concluded that the substance is not sensitizing to the skin of human and mouse.Thus 3-diethylaminophenol is not considered to be sensitizing to skin as per the criteria of CLP regulation.Migrated from Short description of key information:
The substance 3-diethylaminophenol was observed to be non sensitizing to human and mouse skin.
Justification for selection of skin sensitisation endpoint:
According to the quantitative structure activity relationship model prediction, 3-diethylaminophenol was predicted as non sensitizing to human skin.
Justification for classification or non-classification
The substance 3-diethylaminophenol was observed to be non sensitizing to human and mouse skin.
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