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EC number: 200-526-2 | CAS number: 62-23-7
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in chemico
- Remarks:
- QSAr
- 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
- Remarks:
- QSAR
- Justification for type of information:
- QSAR
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR
- GLP compliance:
- no
Test material
- Reference substance name:
- 4-nitrobenzoic acid
- EC Number:
- 200-526-2
- EC Name:
- 4-nitrobenzoic acid
- Cas Number:
- 62-23-7
- Molecular formula:
- C7H5NO4
- IUPAC Name:
- 4-nitrobenzoic acid
- Test material form:
- solid: crystalline
Constituent 1
In chemico test system
- Details on the study design:
- Computational tools: Vega
A qualitative prediction of skin sensitisation on mouse (local lymph node assay) was provided by employing
Vega/Skin sensitization QSAR model. Vega model predicts skin sensitization by an Adaptive Fuzzy
Partition (AFP) model, which provides a qualitative prediction, i.e. sensitizer / not sensitizer, based on the
belonging degree to the sensitizer (“O(Active)”) and non-sensitizer classes (“O(Inactive)”), together with
information on prediction reliability, based on the Applicability Domain index (ADI).
MODERATE RELIABLE
Prediction NOT SKIN SENSITIZER
Results and discussion
In vitro / in chemico
Results
- Key result
- Parameter:
- other: QSAR
- Remarks:
- QSAR
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- QSAR
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- Prediction NOT SKIN SENSITIZER
The target 4-nitrobenzoic acid is predicted as NOT skin sensitizer, based on a degree to belong to the sensitizer class equal to 0.07, and a degree to belong to the non-sensitizer class
equal to 0.93. - Executive summary:
Prediction NOT SKIN SENSITIZER
The target 4-nitrobenzoic acid is predicted as NOT skin sensitizer, based on a degree to belong to the sensitizer class equal to 0.07, and a degree to belong to the non-sensitizer class equal to 0.93.
Computational tools: Vega
A qualitative prediction of skin sensitisation on mouse (local lymph node assay) was provided by employing
Vega/Skin sensitization QSAR model. Vega model predicts skin sensitization by an Adaptive Fuzzy
Partition (AFP) model, which provides a qualitative prediction, i.e. sensitizer / not sensitizer, based on the
belonging degree to the sensitizer (“O(Active)”) and non-sensitizer classes (“O(Inactive)”), together with
information on prediction reliability, based on the Applicability Domain index (ADI).
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