Registration Dossier
Registration Dossier
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EC number: 266-803-5 | CAS number: 67634-00-8
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in chemico
- Type of information:
- (Q)SAR
- Remarks:
- QSAR
- 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:
- The full QSAR report is attached. See it below.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR
- GLP compliance:
- no
- Justification for non-LLNA method:
- QSAR
Test material
- Reference substance name:
- Allyl (3-methylbutoxy)acetate
- EC Number:
- 266-803-5
- EC Name:
- Allyl (3-methylbutoxy)acetate
- Cas Number:
- 67634-00-8
- Molecular formula:
- C10H18O3
- IUPAC Name:
- allyl (3-methylbutoxy)acetate
- Test material form:
- liquid
Constituent 1
In chemico test system
- Details on the study design:
- Computational tools: ChemTunes/ToxGPS
Results and discussion
In vitro / in chemico
Results
- Key result
- Parameter:
- other: skin sensitisation
- Remarks:
- skin sensitisation on mouse (local lymph node assay
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- QSAR result
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- NEGATIVE, based on a positive prediction probability lower than 0.5, in the range 0.191 - 0.320.
The WoE prediction was based only on the Global model prediction since no chemical mode-of-action (MoA) classes nor significant chemotype alerts were identified for the target compound. - Executive summary:
This study was designed to generatein silico(non-testing) data by means of QSAR (Quantitative StructureActivity Relationship) methodology for Allyl (3-methylbutoxy)acetate to be used for its hazard assessment.
Table 5.1 provides a summary of thein silicoprediction computed and discussed in details in the paragraphs
above.
Table 5.1Summary of thein silicoprediction.
Endpoint Prediction call Reliability
assessmentTOXICOLOGICAL PROPERTIES Skin sensitization, LLNA NOT SKIN SENSITIZER Borderline
Reliabl
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