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Diss Factsheets
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EC number: 908-712-1 | CAS number: -
- 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
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
Cross-reference
- Reason / purpose for cross-reference:
- read-across: supporting information
Reference
- Endpoint:
- acute toxicity: oral
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Justification for type of information:
- 1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The target substance(s) will breakdown in the body into chemical groups the same as or substantially similar to the source substances. The source substance and target substances have the same or similar molecular weights, low to moderate water solubility, low partition coefficient, and are in the physical form of a liquid. The source and target substances meet Lipinski’s rule of five, indicating that the substances are likely to be similarly orally active. The potential for acute oral toxicity is therefore likely to be the same in both source and target substances.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
Both the source substances and the target substance are esters, with one source and target substance being the same substance (Pentyl butyrate) and another source substance a structural isomer (a branched instead of straight chain). Both target substances have the same molecular weight and are structural isomers (one branched and one straight-chain). The other source substance has one extra methyl group on the opposite chain.
Butanoic acid would be a common breakdown product for both target substances and two of the source substances. Pentanol will be a breakdown product of the pentyl butyrate (source and target) and 3-methyl butanol or 2-methyl butanol (isomers) will be the breakdown products of the other two source substances and the target substance respectfully.
Both the source and target substances have similar physico-chemical properties (see appended full justification). A summary of the relevant properties for oral toxicity is shown below.
• All substances are liquids at room temperature with boiling points of >180 and <200 °C
• All substances have a low to moderate solubility in water (0.05-0.18 g/L)
• All substances have similar partition coefficients (Log Pow approximately 4)
Both the source and target substances pass Lipinski’s rule of five with no violations.
3. ANALOGUE APPROACH JUSTIFICATION
Due to the similarities of the source and target substance with regards to physico-chemical properties, Lipinski’s rule of 5, and the fact that the target substance is expected to breakdown into structurally similar molecules in the body, the target substance is expected to behave in a substantially similar manner in vivo.
The target substance is therefore predicted to fail to induce acute oral toxicity in an acute oral toxicity study when conducted in the rat. By extension, the target substance is considered not to fulfil the criteria for acute oral toxicity under the Classification, Labelling, and Packaging (CLP) regulation (1272/2008).
4. DATA MATRIX
See appended full justification document. - Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- > 5 000 mg/kg bw
- Based on:
- test mat.
- Interpretation of results:
- GHS criteria not met
Data source
Reference
- Reference Type:
- review article or handbook
- Title:
- Unnamed
- Year:
- 1 964
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- No information on the method is provided in the review article.
- GLP compliance:
- not specified
- Remarks:
- No information on GLP compliance is povided in the review article.
- Test type:
- acute toxic class method
- Limit test:
- yes
Test material
- Reference substance name:
- Pentyl butyrate
- EC Number:
- 208-739-2
- EC Name:
- Pentyl butyrate
- Cas Number:
- 540-18-1
- Molecular formula:
- C9H18O2
- IUPAC Name:
- pentyl butyrate
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- Liquid
Test animals
- Species:
- rat
- Strain:
- Osborne-Mendel
- Remarks:
- Not specified in review article.
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- fasted for 18 hours prior to treatment. Animals had access to water and food after dosing
Administration / exposure
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- Close observation for 2 weeks post dose unless no toxic signs observed, then only one week.
- No. of animals per sex per dose:
- 5
- Control animals:
- not specified
Results and discussion
Effect levels
- Key result
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 12 210 mg/kg bw
- Based on:
- test mat.
- 95% CL:
- > 10 260 - < 14 560
- Clinical signs:
- other: Depression rough fur, wet posterior
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Executive summary:
The LD50 in the male/female rat was determined to be 12,210 mg/kg bw
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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