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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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 4.0
Database version: 4.0//3.4

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS#: 10114-46-2

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:
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

Constituent 1
Chemical structure
Reference substance name:
4-hydroxy-1-methyl-3-[(4-nitrophenyl)azo]-2-quinolone
EC Number:
233-310-1
EC Name:
4-hydroxy-1-methyl-3-[(4-nitrophenyl)azo]-2-quinolone
Cas Number:
10114-46-2
Molecular formula:
C16H12N4O4
IUPAC Name:
4-hydroxy-1-methyl-3-[(4-nitrophenyl)diazenyl]quinolin-2(1H)-one

Results and discussion

In vitro / in chemico

Results
Parameter:
other: QSAR Prediction
Remarks on result:
no indication of skin sensitisation
Remarks:
QSAR 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

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

The prediction is based on 5 values, 3 of them (60%) equal to predicted value

Prediction confidence is measured by the p-value: 0.414

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
Predicted value: Non sensitizer