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EC number: 202-935-1 | CAS number: 101-34-8
- 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
- Remarks:
- This study dates from 1981 and was conducted in a jurisdiction where toxicity testing on cosmetic ingredients was legally required to be conducted on vertebrate animals.
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- October 1981
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study without detailed documentation
- Justification for type of information:
- This study dates from 1981 and was conducted in a jurisdiction where toxicity testing on cosmetic ingredients was legally required to be conducted on vertebrate animals.
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:
- key study
- Justification for type of information:
- REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The following chemical groups are identical between the source and target substances:
At the central core of both substances are three ester groups. Connected to each ester group is a 17-carbon straight-chain with a methyl ester group at carbon-11 on each side chain.
The only structural difference between the source and target substances, is that on the target substance there is an unsaturated C=C at carbon position 8-9 of each side chain, whilst all of the carbons are saturated on the source substance.
Comparing the structures of the main constituents of the target substance (Figure 2) and the source substance (Figure 1), we note that both main constituents are composed of the same chemical groups (Acetyl and Ester groups). The only difference between the source and the target main constituents is the presence of the C=C double bonds, one in each chain, in the target substance.
Consequently, the overall molecular weight of the target substance is 1059.5403 which is 6.0476 units (6 H) more than the source substance which is 1065.5879.
The overall elemental composition of the 2 substances are also very similar, with the percent Carbon between 71.0-71.4%, the percent Hydrogen between 10.5-11.0% and the percent Oxygen between 18.0-18.1%.
Neither the source or target substance main constituents contain any hydrogen donor or hydrogen acceptor sites.
Predicted dermal absorption of both the source and target substance is of the 0.1 mg/kg day magnitude (appendix 1).
These similarities mean that the physical chemical properties are also very similar, in particular:
• Both are water insoluble (<1.5 µg/mL)
• Both are liquids at room temperature with complete glass transition points <-50°C and decompose before boiling (>250 °C).
• Both have a relative density of 0.955 – 0.97 g/cm3
• Both have high partition coefficients (Log KoW) of >7.2 at 35 °C pH 7
The molecular weight, number of hydrogen bond donors, number of hydrogen bond acceptors, water solubility, and partition coefficient values for both substances indicate they will have similar bioavailability.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
All identified impurities are considered to be structurally similar to the source and target substances due to the following factors:
• The impurities contain only same chemical groups as the source and target substances,
• The chemical groups in the impurities are bonded together in the same way as the source and target substances,
• The impurities have similar molecular weights as the source and target substances,
• The number of hydrogen donors and acceptors is similar to the source and target substances.
Due to the chemical nature of the identified impurities, and the structural similarity to the source and target substances, it is considered that the impurities will behave in the same way as the source and target substances. The identified impurities are therefore highly unlikely to have any impact upon the reliability or accuracy of the prediction.
3. ANALOGUE APPROACH JUSTIFICATION
ACUTE ORAL TOXICITY POTENTIAL IN SOURCE SUBSTANCE
The source substance was subject to an OECD 401 limit test acute oral toxicity study in the rat. No toxicological effects were reported during the study. The LD50 was set according to the dose level used, at >5000 mg/kg bw.
SOURCE SUBSTANCE ACUTE ORAL TOXICITY POTENTIAL SUMMARY
The test was conducted in 5 male and 5 female albino rats (not otherwise specified) at the single test dose of 5000 mg/kg bw via gavage. No toxicological effects were reported during the observation period following the acute dosing (14 days). No mortality was observed during the entire test period. No toxicological effects were observed during gross necropsy of the test animals.
RATIONALISATION OF HYPOTHESIS WITH ACUTE ORAL TOXICITY POTENTIAL SEEN IN SOURCE SUBSTANCE
The source substance does not fulfil Lipinski’s rule of five and as such is not expected to be orally active (bioavailable) (see section 2.2). As such the source substance is not expected to be absorbed via oral ingestion and is likely to be excreted in the faeces.
The hypothesis is proven by the results of the source substance, which failed to induce any toxicological effects after acute oral exposure., and therefore could not be considered acutely toxic via the oral route.
PREDICTED ACUTE ORAL TOXICITY IN TARGET SUBSTANCE
The target substance does not fulfil Lipinski’s rule of five and as such is not expected to be orally active (bioavailable).
The target substance is therefore predicted to fail to induce toxicological effects after acute oral exposure in an OECD 401 (or similar) test, and by extension, be considered to fulfil the criteria for acute toxicity under the Classification, Labelling, and Packaging (CLP) regulation (1272/2008).
4. DATA MATRIX
See appended document for full data matrix. - 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.
- Remarks on result:
- other: Based upon read across substance
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The acute oral LD50 in the rat of the registered material was determined to be >5000 mg/kg bw using a read-across approach to an analogous substance.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 1 981
- Report date:
- 1981
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 401 (Acute Oral Toxicity)
- Version / remarks:
- 12 May 1981
- Deviations:
- yes
- Remarks:
- Only a single dose level was used in the study. This is considered not to effect the reliability of the test result.
- GLP compliance:
- no
- Remarks:
- The study was conducted in the USA in 1981, before the adoption of the OECD Principles of GLP in 1992.
- Test type:
- standard acute method
- Limit test:
- yes
Test material
- Reference substance name:
- 1,2,3-propanetriyl tris[12-(acetoxy)octadecanoate]
- EC Number:
- 205-363-0
- EC Name:
- 1,2,3-propanetriyl tris[12-(acetoxy)octadecanoate]
- Cas Number:
- 139-43-5
- Molecular formula:
- C63H116O12
- IUPAC Name:
- propane-1,2,3-triyl tris(12-acetoxyoctadecanoate)
- Test material form:
- liquid
Constituent 1
Test animals
- Species:
- rat
- Strain:
- other: Albino, not otherwise specified.
- Sex:
- male
- Details on test animals or test system and environmental conditions:
- TEST ANIMALS
- Weight at study initiation: 222-270g
Administration / exposure
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Doses:
- 5000 mg/kg bw
- No. of animals per sex per dose:
- 5 male:5 female
- Control animals:
- not specified
- Details on study design:
- Ten (5M:5F) albino rats, 222-270 g, each received a single oral dose of the test article at a dose level of 5 grams per kilogram bodyweight. Animals were observed for pharmacologic activity and drug toxicity 1, 3, 6, and 21‘ hours after treatment, and daily thereafter for a total of 14 days. Non-survivors and animals surviving the ill day observation period were subjected to gross necropsy, with all findings noted. The test article was used as received (Sp.g. = 0.98).
Results and discussion
Effect levels
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- > 5 000 mg/kg bw
- Based on:
- test mat.
- Mortality:
- No mortality was observed during the test period.
- Clinical signs:
- other: Not reported.
- Gross pathology:
- No effects were observed during gross necropsy.
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The acute oral LD50 in the rat of the test material was determined to be >5000 mg/kg bw under the conditions of the test.
- Executive summary:
In this guideline (OECD 401) study, conducted prior to the adoption of GLP, the test material (EC 205-363-0) was determined to have an acute oral LD50 to rats of >5000 mg/kg bw. The study was conducted via oral gavage at a single dose level (5000 mg/kg bw) in albino rats. No toxicological effects were reported.
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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