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EC number: 289-904-6 | CAS number: 90045-43-5 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Citrus paradisi M., Rutaceae.
- 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:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The water solubility range of the known constituents of the NCS was estimated using the QSAR WSKOWWIN v.141. The constituents of grapefruit oil fall within the applicability domain of the model.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- NCSs, consisting of a number of constituents, do not have one single water solubility value (Sw). The range of Sw can be given from calculated or measured values of the individual constituents. Calculated and measured data on the constituents are obtained from the WATERNT v1.01 from US-EPA.
For Sw, two calculation methods are available in Wskowwin: by log Kow and by fragments of the molecule. In the calculation method based on log Kow, a number of measured values are higher than the estimated values. In the calculation method based on fragments, almost all measured values are lower than the estimated values, with the exception of linalool which is slightly higher. Therefore, the fragments calculation method can be considered applicable and will therefore be used to estimate the water solubility of the NCS constituents. - GLP compliance:
- no
- Type of method:
- other: Estimation by calculation
- Water solubility:
- 0.54 - 1 101 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: concerns lowest and highest value for water solubility. 88% of the NCS has a Sw of 44.4mg/L
- Details on results:
- No data
- Conclusions:
- Interpretation of results (migrated information): other: constituents Sw varies from slightly soluble to soluble
The range of water solubilities of the known constituents of grapefruit oil is 0.54 - 1101 mg/l at 25 degrees Celsius. - Executive summary:
The water solubility of grapefruit oil was estimated by calculation. Water solubilities for the known constiutents were estimated using the QSAR WATERNT v1.01 according to the fragment method.
The range of water solubilities of the known constituents of grapefruit oil was found to be 0.54 - 1101 mg/l at 25 degrees Celsius.
Reference
Substance | CAS | Fraction | Estimated water solubility (mg/l at 25 degrees Celsius) |
D-limonene | 5989-27-5 | 0.88 | 44.388 |
Citral | 5392-40-5 | 0.005 | 1101 |
Myrcine B | 123-35-3 | 0.02 | 17.814 |
Linalool | 78-70-6 | 0.005 | 709.26 |
alpha-pinene | 7785-70-8 | 0.005 | 3.4834 |
Beta-caryophyllene | 87-44-5 | 0.01 | 0.54268 |
Citronellal | 106-23-0 | 0.005 | 514.22 |
Decanal | 112-31-2 | 0.015 | 85.498 |
Nootkatone | 4674-50-4 | 0.01 | 1.6013 |
Octanal | 124-13-0 | 0.01 | 831.88 |
Sabinene | 3387-41-5 | 0.005 | 2.6192 |
Description of key information
Water solubility: The range of water solubilities of the known constituents of grapefruit oil was found to be 0.54 - 1101 mg/l at 25 degrees Celsius.
Key value for chemical safety assessment
Additional information
In a key study, the water solubility of grapefruit oil was estimated by calculation in line with the NCS protocol. Water solubilities for the known constituents were estimated using the QSAR WATERNT v1.01 according to the fragment method. The range of water solubilities of the known constituents of grapefruit oil was found to be 0.54 - 1101 mg/l at 25 degrees Celsius.
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