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Diss Factsheets
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EC number: 203-424-6 | CAS number: 106-69-4
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- in silico toxicity prediction by Sarah Nexus
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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
Nexus: 2.1.1
Sarah Nexus: 2.0.1
2. MODEL (incl. version number)
Sarah Model 1.1.19
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: OCCCCC(O)CO
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
Sarah Nexus is used for the prediction of the outcome of bacterial mutagenicity testing in the Ames test as required in REACH Annex VII, 8.4.1. The model is able to predict to outcome of bacterial mutagenicity testing (for more details see the attached QMRF).
- Unambiguous algorithm:
Sarah Nexus 2.0.1 makes predictions for mutagenicity using fragment-based structural hypotheses derived from a statistically learned self-organising hypothesis network (SOHN) built using bacterial reverse mutation test data for 9507 compounds (for more details see the attached QMRF).
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The applicability domain of Sarah Nexus is defined by comparing the structural fragments present in the training set with those present in the query compound. If all of the atoms in the query compound are covered by structural fragments found in the Sarah Nexus training set, as it is the case with the test item (see the attached Sarah Report), then the query compound is considered inside the applicability domain of the model (for more details see the attached QMRF).
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The described prediction represents a reliable prediction for negative mutagenicity of the test item and is therefore considered adequate supportive to fulfill the information requirement described in Annex VII section 8.4.1.
Data source
Reference
- Title:
- Sarah Nexus 2.0.1
- Year:
- 2 016
- Bibliographic source:
- Lhasa Limited
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version:
Nexus: 2.1.1, Sarah Nexus: 2.0.1
- Model(s) used:
Sarah Model 1.1.19
- Model description: see field 'Justification for non-standard information'
- Justification of QSAR prediction: see field 'Justification for type of information'
-References:
Hanser T, Barber C, Rosser E, Vessey JD, Webb SJ & Werner S (2014). Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge. Journal of Cheminformatics 6:21.
Barber C, Cayley A, Hanser T, Harding A, Heghes C, Vessey JD, Werner S, Weiner SK, Wichard J, Giddings A, Glowienke S, Parenty A, Brigo A, Spirkl HP, Amberg A, Kemper R & Greene N (2016). Evaluation of a statistics-based Ames mutagenicity QSAR model and interpretation of the results obtained. Regulatory Toxicology and Pharmacology 76, 7-20.
Test material
- Reference substance name:
- Hexane-1,2,6-triol
- EC Number:
- 203-424-6
- EC Name:
- Hexane-1,2,6-triol
- Cas Number:
- 106-69-4
- Molecular formula:
- C6H14O3
- IUPAC Name:
- hexane-1,2,6-triol
Constituent 1
- Specific details on test material used for the study:
- Smiles: OCCCCC(O)CO
Results and discussion
Test results
- Genotoxicity:
- negative
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
Any other information on results incl. tables
The compound is predicted to be negative with 67% confidence for the 'Mutagenicity in vitro' endpoint in the model: 'Sarah Model - 1.1.19'. Supporting hypotheses containing similar examples from the training set have been found.
Applicant's summary and conclusion
- Conclusions:
- The described Sarah Nexus prediction represents a reliable prediction for negative mutagenicity of the test item and is therefore considered adequate supportive to fulfill the information requirement for bacterial mutagenicity.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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