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EC number: 946-006-5 | CAS number: 1175539-64-6
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- other: QSAR and experimental data
- Adequacy of study:
- key study
- Study period:
- 2017-06-25 to 2017-06-26
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: results from QSAR model and litterature data
- Justification for type of information:
- 1. SOFTWARE
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.3
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.7
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
α-pinene CC1=CCC2CC1C2(C)C
α-phellandrene CC1=CCC(C=C1)C(C)C
limonene CC1=CCC(CC1)C(=C)C
p-cymene CC1=CC=C(C=C1)C(C)C
β-phellandrene CC(C)C1CCC(=C)C=C1
carene (Δ3) CC1=CCC2C(C1)C2(C)C
germacrene D CC1=CCCC(=C)C=CC(CC1)C(C)C
germacrene D 1,10-epoxide C=C1C=CC(C(C)C)CCC2(C)OC2CC1
sabinene CC(C)C12CCC(=C)C1C2
β-pinene CC1(C2CCC(=C)C1C2)C
spathulenol CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C
elemol CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O
myrcene CC(=CCCC(=C)C=C)C
β-caryophyllene CC1=CCCC(=C)C2CC(C2CC1)(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QPRF:
6. ADEQUACY OF THE RESULT
See attached QPRF - Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- not applicable
- Remarks:
- QSAR model
- Principles of method if other than guideline:
- The purpose of the in silico study was to determine the log KOW of the consituents of the test item Essential oil of Schinus Terebinthifolius (Anacardiaceae) obtained from red berries by steam distillation. The determination was performed using a fragment based approach in which the molecule is divided into large and small fragments and each fragment is related to a specific log KOW contribution which may be positive or negative. The final log KOW is determined by simple addition of the fragments. The predicted log KOW values have been validated against high quality experimental studies generally using the shake-flask method but slow-stir values have been used when available. The results are considered to be as accurate as those from a good quality OECD 107 or 123 study. Some log KOW values are coming from literature.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: confidential data
- Expiration date of the lot/batch: confidential data
- Purity test date: confidential data
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: confidential data
- Stability under test conditions: confidential data
- Solubility and stability of the test substance in the solvent/vehicle: confidential data
- Reactivity of the test substance with the solvent/vehicle of the cell culture medium: confidential data - Type:
- log Pow
- Partition coefficient:
- 4.46
- Temp.:
- 20 °C
- Remarks on result:
- other: alpha-pinene
- Type:
- log Pow
- Partition coefficient:
- 4.6
- Temp.:
- 25 °C
- Remarks on result:
- other: alpha-phellandrene
- Type:
- log Pow
- Partition coefficient:
- 4.57
- Temp.:
- 25 °C
- Remarks on result:
- other: limonene
- Type:
- log Pow
- Partition coefficient:
- 4.1
- Temp.:
- 25 °C
- Remarks on result:
- other: p-cymene
- Type:
- log Pow
- Partition coefficient:
- 4.3
- Temp.:
- 25 °C
- Remarks on result:
- other: b-phellandrene
- Type:
- log Pow
- Partition coefficient:
- 4.38
- Temp.:
- 37 °C
- Remarks on result:
- other: carene (Δ3)
- Type:
- log Pow
- Partition coefficient:
- 6.4
- Temp.:
- 25 °C
- Remarks on result:
- other: germacrene D
- Type:
- log Pow
- Partition coefficient:
- 5
- Temp.:
- 25 °C
- Remarks on result:
- other: germacrene D 1,10-epoxide
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 25 °C
- Remarks on result:
- other: sabinene
- Type:
- log Pow
- Partition coefficient:
- 4.425
- Temp.:
- 25 °C
- Remarks on result:
- other: b-pinene
- Type:
- log Pow
- Partition coefficient:
- 4.9
- Temp.:
- 25 °C
- Remarks on result:
- other: spathulenol
- Type:
- log Pow
- Partition coefficient:
- 3.68
- Temp.:
- 22.5 °C
- Remarks on result:
- other: elemol
- Type:
- log Pow
- Partition coefficient:
- 4.82
- Temp.:
- 30
- pH:
- 6.5
- Remarks on result:
- other: myrcene
- Type:
- log Pow
- Partition coefficient:
- 6.4
- Temp.:
- 25 °C
- Remarks on result:
- other: β-caryophyllene
- Details on results:
- These values have been obtained using QSAR model and litterature data. For the calculated values, in silico studies have been provided as supporting study in this dossier.
- Conclusions:
- Individual log Kow of major constituents > 4 (at 25°C).
The substance has potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity. - Executive summary:
The partition coefficient of the test item was derived from the range of the individual log Kow values of 14 constituents, representing 82% of a typical composition.
Some data was found in literature sources and considered as reliable.
When not available, a Quantitative Structure-Property Relationship (QSPR) model was used. The determination was performed using a fragment-based approach. All of the constituents fall within the applicability domain of the model and were therefore reliably predicted for their log Kow.
The partition coefficient of the constituents were found in the range 3.68 to 6.4, only one minor was <4.
Reference
Data source
|
Description of key information
Individual log Kow of major constituents > 4 (at 25°C).
The substance has potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity.
Key value for chemical safety assessment
Additional information
No experimental study was conducted on the test substance.
Instead, the individual values of 14 major constituents, representing 82% of a typical composition, were gathered from reliable literature sources, or estimated by QSAR when not publicly available. The result is expressed as a range, no key value was determined.
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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