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EC number: 230-589-1 | CAS number: 7209-38-3
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in vivo (LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- April 2020
- 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
OECD QSAR Toolbox 4.4
2. MODEL (incl. version number)See attached QMRF
See attached QMRF/QPRF
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
NCCCN1CCN(CC1)CCCN
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF/QPRF
5. APPLICABILITY DOMAIN
See attached QMRF/QPRF
6. ADEQUACY OF THE RESULT
The result supports the weight of evidence aproach to classify the substance as sensitizer.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- GLP compliance:
- no
Test material
- Reference substance name:
- N,N'-bis(3-aminopropyl)piperazine
- EC Number:
- 230-589-1
- EC Name:
- N,N'-bis(3-aminopropyl)piperazine
- Cas Number:
- 7209-38-3
- Molecular formula:
- C10H24N4
- IUPAC Name:
- 3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine
- Details on test material:
- SMILES: NCCCN1CCN(CC1)CCCN
Constituent 1
Results and discussion
In vivo (LLNA)
Results
- Key result
- Parameter:
- EC3
- Value:
- 2.3
- Variability:
- Prediction confidence range (0,95%): ± 4,38 %
- Remarks on result:
- positive indication of skin sensitisation based on QSAR/QSPR prediction
Applicant's summary and conclusion
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- The OECD QSAR Toolbox 4.4 predicted via grouping and read-across that N,N'-bis-(3 -aminopropyl)piperazine is a skin sensitizer (EC3 = 2.30 %)
- Executive summary:
The skin sensitization activity of N,N'-bis(3 -aminopropyl)piperazine was predicted with the OECD QSAR Toolbox 4.4. The standardized workflow for the prediction of skin sensitization was used, to predict the outcome of an LLNA study. The standardized workflow is using grouping of chemicals and read-across for the prediction.
The software estimated an EC3 value of 2.30 % based on 4 structural analogues, thus the substance is a skin sensitizer. The reliabilty of the prediction that the target substance is a skin sensitizer is good. Since the predicted value is close to the threshold criteria for the differentiation between GHS category 1A and 1B (EC3 ≤ 2 %) and the prediction confidence range (0,95%) is ± 4.38 %, a reliable categorisation in the GHS subcategories is not possible.
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