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Diss Factsheets
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EC number: 828-229-9 | CAS number: 7019-19-4
- 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
Endpoint summary
Administrative data
Description of key information
A combination of in silico QSAR and a single read-across study (for octan-2 -one) have been used in a WoE approach to determine the acute oral toxicity of 1 -hydroxyoctan-2 -one.
Interpretation of QSAR Results
REACHAcross™v3.1.4 estimates an 82% probability that 1 -hydroxyoctan-2 -one (SMILES: O=C(CO)CCCCCC) is not an acute oral hazard.
Interpretation of read-across results for structural analogue
In a acute oral toxicity study summarised in a peer reviewed literature paper from 1975, rats were treated with octan-2-one in the concentration of 5000 mg/kg orally. No mortality was observed in treated rats at 5000 mg/kg bw. Therefore, LD50 was considered to be >5000 mg/kg when rats were treated with methyl hexyl ketone orally.
Conclusion
Based on the considerations above, it can be confidently concluded that read-across and QSAR arguments can be used in a weight of evidence approach, to satisfy the acute oral toxicity endpoint for EXPINN PC17032 (1-hydroxyoctan-2-one) and it is appropriate and scientifically justified.
The substance is not expected to pose an acute toxic hazard via the oral route and a result of LD50 >2000 mg/kg will be used for regulatory notification and product safety/risk assessment purposes.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- 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:
- Software:
http://ulreachacross.com/
Model (incl. version number):
REACHAcross™ v3.1.4
Mechanistic interpretation: N/A
Applicability domain:
Descriptor domain: Pubchem2D Fingerprints and Similarity Network Features
Structural and mechanistic domains: Defined by model predictions
Similarity with analogues in the training set: NA
Other considerations (as appropriate): NA - Principles of method if other than guideline:
- REACHAcross™ software is a new kind of platform described as a hybrid QSAR and read across model that uses chemical similarities paired with supervised learning to make probabilistic estimates on hazard. Cluster computing in combination with an integrated chemical property database serves to create an enormous network of over 31 billion chemical similarities. REACHAcross™ Software version 3.1.4 platform provides hazard estimation for 6 human health hazard propertiesrequired by REACH regulation at all tonnage bands.
Chemical similarity claims that chemical structures that share many chemical features share biological activity. REACH employs chemical similarity in read-across submissions, wherein subject matter experts manually describe how structurally similar chemicals should induce similar biological effects. REACHAcross™ Software breaks the traditional chemical similarity workflow into three main components:
1. Fingerprinting: Chemical fingerprints are vectors describing features of a chemical. Is it a halogen? What is the molecular weight? How many rings does it contain? REACHAcross™ Software uses Pubchem2D a popular fingerprinter supported by Pubchem.
2. Similarity: Chemical Similarity is a function of two chemical fingerprints. Similarity functions approximate a probability that two chemicals fingerprints will have the same hazard. REACHAcross™ Software uses tanimoto similarity which is simply the fraction of shared features over total number of features in both chemical fingerprints.
3. Network Features: The UL integrated database contains 250,000 chemicals with hazard labelling data. Steps 1 and 2 are repeated for every pair of two chemicals. This results in a large network of 250,000 chemicals with 31 billion similarities.
4. Machine Learning: Once the global similarity network is constructed in step 3, REACH Across Software derives network features for each chemical. These features are chemical and endpoint specific. Chemicals tend to be hazardous when they are very similar to another hazardous compound, particularly when they are not close to any negative compounds. REACHAcross™ Software trains a statistical model (logistic regression) on a large training set of labelled chemicals with network features to predict probabilities of hazard.
Additional information concerning the REACHAcross™ software can be accessed via the developer’s website and associated publications (Luechtefeld et al. 2018). - GLP compliance:
- no
- Test type:
- other: In silico QSAR Assessment
- Limit test:
- no
- Specific details on test material used for the study:
- The REACHAcross™ v3.1.4 Platform was applied to assess the acute oral toxicity hazard associated with the target substance, 1-hydroxyoctan-2-one.
Input
SMILES: O=C(CO)CCCCCC - Species:
- rat
- Route of administration:
- oral: unspecified
- Vehicle:
- not specified
- Key result
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- > 2 000 mg/kg bw
- Based on:
- test mat.
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- REACHAcross™v3.1.4 estimates an 82% probability that 1 -hydroxyoctan-2 -one (SMILES: O=C(CO)CCCCCC) is not an acute oral hazard.
- Executive summary:
The REACHAcross™ v3.1.4 Platform was applied to assess the acute oral toxicity hazard associated with the target substance, 1-hydroxyoctan-2-one.
Input
SMILES:O=C(CO)CCCCCC
Output
Each read-across analogue (source substance) identified by the model is assigned a (%) similarity score by comparing with the target substance.
Several read-across analogues for 1-hydroxyoctan-2-one were identified. These exhibited both positive and negative acute oral toxicity hazard properties (where a positive hazard = LD50 <2000 mg/kg and a negative hazard = LD50 >2000 mg/kg).
Interpretation of Results
REACHAcross™v3.1.4 estimates an 82% probability that 1 -hydroxyoctan-2 -one (SMILES: O=C(CO)CCCCCC) is not an acute oral hazard.
- Endpoint:
- acute toxicity: oral
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1975
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Read-across data for a structurally analagous source substance to the registration/target substance. Data from peer reviewed scientific journal. Read-across justification report for acute oral toxicity attached to section 13.
- Qualifier:
- according to guideline
- Guideline:
- other: As described below
- Deviations:
- not specified
- Principles of method if other than guideline:
- The acute oral toxicity study has been performed on rat for the chemical methyl hexyl ketone.
- GLP compliance:
- no
- Test type:
- other: not specified
- Limit test:
- yes
- Specific details on test material used for the study:
- Name of test material: Octan-2-one
- Molecular formula: C8H16O
- Molecular weight: 128.21 g/mol
- Substance type: Organic
- Physical state: Liquid- Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- Not available
- Route of administration:
- oral: unspecified
- Vehicle:
- not specified
- Details on oral exposure:
- No data available
- Doses:
- 5000 mg/kg bw
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- Not data available
- Statistics:
- Not data available
- Key result
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- > 5 000 mg/kg bw
- Based on:
- test mat.
- Mortality:
- No data available
- Clinical signs:
- other: Not data available
- Gross pathology:
- Not data available
- Other findings:
- Not data available
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was considered to be >5000 mg/kg when rats were treated with methyl hexyl ketone orally.
- Executive summary:
In a acute oral toxicity study, rats were treated with octan-2-one in the concentration of 5000 mg/kg orally. No mortality was observed in treated rats at 5000 mg/kg bw. Therefore, LD50 was considered to be >5000 mg/kg when rats were treated with methyl hexyl ketone orally.
Referenceopen allclose all
Each read-across analogue (source substance) identified by the model is assigned a (%) similarity score by comparing with the target substance.
Several read-across analogues for 1-hydroxyoctan-2-one were identified. These exhibited both positive and negative acute oral toxicity hazard properties (where a positive hazard = LD50 <2000 mg/kg and a negative hazard = LD50 >2000 mg/kg).
The results were tabulated in a report automatically generated by the model (Attached to IUCLID Chapter 7.2.1 and Chapter 13).
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 5 000 mg/kg bw
Additional information
Justification for classification or non-classification
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.