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Diss Factsheets
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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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- 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 literature 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 105 (Water Solubility)
- Deviations:
- not applicable
- Remarks:
- QSAR model
- Principles of method if other than guideline:
- The purpose of the in silico study was to determine the water solubility of the constituents of the test item in pure water at 25°C. The determination was performed using a Quantitative Structure-Property Relationship (QSPR) model which have been validated as QSAR models to be compliant with the OECD (2004) recommendations for QSAR modeling (refer to the QMRF with JRC QMRF identifier: Q19-46-51-448 for further details). This model is applicable for the substances generally classified as MOA 1 substances (non-polar narcotics) and ethers, esters, ketones, aldehydes, alcohols, acids and phenols. The algorithm is based on a regression method in which validated log Kow values are plotted against the log of sub-cooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD 105 guideline or an adaptation of these. Some water solubility values are coming from literature.
Further to this the water solubility of the WAF is determined by using a series of calculation steps using phase equilibrium thermodynamics. - GLP compliance:
- no
- Type of method:
- other: QSAR model
- 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 - Key result
- Water solubility:
- 0.586 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- a-pinene
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 0.872 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- a-phellandrene
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 1.04 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- limonene
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 2.23 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- p-cymene
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 0.938 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- β-phellandrene
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 0.278 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- carene (Δ3)
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 0.003 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- germacrene D
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 0.067 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- germacrene D 1,10-epoxide
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 0.27 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- sabinene
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 0.213 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- β-pinene
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 0.333 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- spathulenol
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 6.67 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- elemol
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 0.108 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- myrcene
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- 0.001 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- β-caryophyllene
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- Individual solubility of major constituents ranging between 0.0009 and 6,67 mg/L (most < 1 mg/L) at 25°C.
The UVCB substance is considered of low solubility. - Executive summary:
The water solubility of the test item was derived from the range of the individual 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 regression method in which validated log Kow values are plotted against the log of sub-cooled liquid water solubility. All of the constituents fall within the applicability domain of the model and were therefore reliably predicted for their water solubility.
The water solubility of the constituents were found in the range 0.0009 to 6.67 mg/L at 25°C, only 3/14 being > 1 mg/L.
Reference
A thermodynamically based calculation is applied to determine the apparent water solubility of the consistuent when they are together within the mixture. Dhima et al. (1998) equation is used here as follow :
WSi(mix) = WSi(pure) x xi(mix) x act.coeff.i(mix)
WSi(mix) is the water solubility of the constituent i in the mixture (mg/L)
WSi(pure) is the water solubility of the consistuent i pure (mg/L)
xi(mix) is the molar fraction of the constituent i in the mixture
act.coeff.i(mix) is the activity coefficient of the constituent i in the mixture
Data used for the calculation
Water solubility and activity coefficient values of the main constituents as pure compounds are listed below.
Constituents |
Activity Coefficient within the mixture1 |
Molar fraction (%)2 |
Water Solubility at 25°C (mg/L) |
Water Solubility references |
α-pinene |
1.02 |
26.24 |
2.19 |
https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.001.175, brief profile |
α-phellandrene |
1.00 |
17.86 |
4.88 |
KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model |
limonene |
1.02 |
13.44 |
7.57 |
Miller DJ, Hawthorne SB; J Chem Eng Data 44: 315-8 (2000) (HSDB) |
p-cymene |
1.02 |
9.36 |
23.4 |
Banerjee S et al; Environ Sci Technol 14: 1227-9 (1980) (HSDB) |
β-phellandrene |
1.00 |
7.69 |
12.2 |
KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model |
carene (Δ3) |
1.02 |
7.36 |
3.7 |
https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.033.367, brief profile |
germacrene D |
0.927 |
3.49 |
0.0878 |
KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model |
germacrene D 1,10-epoxide |
0.965 |
2.59 |
2.68 |
KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model |
sabinene |
1.01 |
3.35 |
7.98 |
KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model |
β-pinene |
1.01 |
3.04 |
6.95 |
KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model |
spathulenol |
2.78 |
1.28 |
9.37 |
KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model |
elemol |
2.73 |
1.26 |
194 |
https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.041.660, brief profile |
myrcene |
1.13 |
1.89 |
5.06 |
https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.004.203, brief profile |
β-caryophyllene |
0.93 |
1.15 |
0.0844 |
KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model |
Description of key information
Individual solubility of major constituents ranging between 0.0009 and 6,67 mg/L (11/14 < 1 mg/L) at 25°C.
The UVCB substance is considered of low solubility.
Key value for chemical safety assessment
Additional information
No experimental study was conducted on the test substance, as considered technically not feasible, due to the number of constituents (UVCB) and low water solubility anticipated.
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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