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EC number: 295-995-3 | CAS number: 92201-64-4 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Eucalyptus radiata australiana, Myrtaceae.
- 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:
- weight of evidence
- Study period:
- October 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered fully reliable. - Reason / purpose for cross-reference:
- reference to other study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Specific details on test material used for the study:
- Input: Log Kow: 4.57 (peer reviewed).
- Water solubility:
- ca. 3.153 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Conc. based, loading rate, incubation duration and pH not provided
- Conclusions:
- The calculated (QSAR) water solubility of test item is estimated to be 3.153 mg/L at 25°C (log Kow: 4.57 used as input, no MP used as input).
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKOWwin v1.43.
The test item properties are within the application of domain of the model. Considering the type of information (QSAR), validation apply with acceptable restrictions.
The calculated water solubility is 3.153 mg/L at 25°C (log Kow: 4.57 used as input, No MP used as input).
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- October 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered fully reliable. - Reason / purpose for cross-reference:
- reference to other study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Specific details on test material used for the study:
- Input: Log Kow: 2.98 (peer- reviewed)
- Water solubility:
- ca. 670.4 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Conc. based, loading rate, incubation duration and pH not provided
- Conclusions:
- The calculated (QSAR) water solubility of test item is estimated to be 670.4 mg/L at 25°C (log Kow: 2.98 used as input, No MP used as input)
- Executive summary:
The water solubility of the test substance was estimated using the recommended QSAR model WSKOWwin v1.43. The test item properties are within the application of domain of the model. Considering the type of information (QSAR), validation apply with acceptable restrictions.
The calculated water solubility is 670.4 mg/L at 25°C (Log Kow: 2.98 used as input, No MP used as input).
- Endpoint:
- water solubility
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- No data
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data on water solubility comes from an online compilation using secondary data sources. Even if the details on method are missing and the substance is not deeply identified, the reference cited is peer-reviewed, and therefore considered to be reliable with acceptable restriction according to REACH TGD.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: Data on Water Solubility come from a secondary source (HSDB). No information on TEST GUIDELINE available
- Principles of method if other than guideline:
- No data
- GLP compliance:
- not specified
- Type of method:
- other: Data on Water Solubility comes from a secondary source. No information on type of method available.
- Water solubility:
- 3 500 mg/L
- Temp.:
- 21 °C
- Remarks on result:
- other: pH is not specified
- Details on results:
- No further details.
- Conclusions:
- The water solubility of test item is stated to be 3500 mg/L at 21°C.
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties.
A water solubility value of 3500 mg/L at 21°C is cited for 1,8-cineol (pH not reported).
Referenceopen allclose all
Estimation Accuracy
Training
The regression equations used by the WSKOWWIN program were trained with a dataset of 1450 compounds.
As noted in the methodology section, WSKOWWIN estimates water solubility with one of two possible equations. When an experimental melting point is available, WSKOWWIN applies the equation containing both a melting point and the molecular weight (MW) parameters. In the absence of a melting point, the equation containing just the molecular weight is used to make the estimate. All compounds in the 1450 compound training set have known melting points or are known to be liquids at 25°C. In this particular case, where the melting point of the test item has not been used as input the accurancy statistic is as follows:
r2: 0.934
std deviation: 0.585
avg deviation: 0.442
Validation
The WSKOWWIN estimation equations were initially validated on two datasets of compounds that were not included in the model training. A relatively small dataset was tested that consisted of 85 compounds having experimental log Kow values, but no available melting points. Many compounds in the 85 compound test set decompose before melting and would theoretically have very high melting points (e.g. amino acids and compounds having multiple nitrogens). The accuracy statistics for the equation used by WSKOWWIN are:
number: 85
r2: 0.865
std deviation: 0.961
avg deviation: 0.714
A much larger dataset of 817 compounds was also tested. All 817 compounds had experimental melting points, but none of the 817 compounds had a reliable experimental log Kow. The log Kow values used for the validation-testing were estimated (primarily using the KOWWIN program available at that time); therefore, the water solubility estimates are based on estimates for log Kow. Typically, estimates based on estimates reduce estimation accuracy, but this type of validation can provide insight into the ability of the method. The accuracy statistics for this dataset are:
number: 817
r2: 0.902
std deviation: 0.615
avg deviation: 0.480
Estimation Domain
Appendix E of the Help section in EpiSuite gives the number compounds in the 1450 compound training set containing each of the correction factors. The WSKOWWIN program applies an individual correction factor only once per structure [if at all] regardless of how many instances of the applicable structural feature occur in the structure. The minimum number of instances is zero and the maximum is one.
In this particular case:
Equation Used to Make Water Sol estimate: Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
and the following correction has been applied:
Correction Factor shown in Wskowwin Program | Without MP Coef. | No. In Dataset |
Hydrocarbon | -0.5370 | 33 |
which is applied to any aliphatic hydrocarbon that contains just carbons and hydrogens.
Range of water solubilities in the Training set:
Minimum = 4 x 10-7 mg/L (octachlorodibenzo-p-dioxin)
Maximum = completely soluble (various)
Range of Molecular Weights in the Training set:
Minimum = 27.03 (hydrocyanic acid)
Maximum = 627.62 (hexabromobiphenyl)
Range of Log Kow values in the Training set:
Minimum = -3.89 (aspartic acid)
Maximum = 8.27 (decachlorobiphenyl)
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no correction factor was developed. These points should be taken into consideration when interpreting model results.
Estimation Accuracy
Training
The regression equations used by the WSKOWWIN program were trained with a dataset of 1450 compounds.
As noted in the methodology section, WSKOWWIN estimates water solubility with one of two possible equations. When an experimental melting point is available, WSKOWWIN applies the equation containing both a melting point and the molecular weight (MW) parameters. In the absence of a melting point, the equation containing just the molecular weight is used to make the estimate. All compounds in the 1450 compound training set have known melting points or are known to be liquids at 25°C. In this particular case, where the melting point of the test item has not been used as input the accurancy statistic is as follows:
r2: 0.934
std deviation: 0.585
avg deviation: 0.442
Validation
The WSKOWWIN estimation equations were initially validated on two datasets of compounds that were not included in the model training. A relatively small dataset was tested that consisted of 85 compounds having experimental log Kow values, but no available melting points. Many compounds in the 85 compound test set decompose before melting and would theoretically have very high melting points (e.g. amino acids and compounds having multiple nitrogens). The accuracy statistics for the equation used by WSKOWWIN are:
number: 85
r2: 0.865
std deviation: 0.961
avg deviation: 0.714
A much larger dataset of 817 compounds was also tested. All 817 compounds had experimental melting points, but none of the 817 compounds had a reliable experimental log Kow. The log Kow values used for the validation-testing were estimated (primarily using the KOWWIN program available at that time); therefore, the water solubility estimates are based on estimates for log Kow. Typically, estimates based on estimates reduce estimation accuracy, but this type of validation can provide insight into the ability of the method. The accuracy statistics for this dataset are:
number: 817
r2: 0.902
std deviation: 0.615
avg deviation: 0.480
Estimation Domain
Appendix E of the Help section in EpiSuite gives the number compounds in the 1450 compound training set containing each of the correction factors. The WSKOWWIN program applies an individual correction factor only once per structure [if at all] regardless of how many instances of the applicable structural feature occur in the structure. The minimum number of instances is zero and the maximum is one.
In this particular case:
Equation Used to Make Water Sol estimate: Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
and the following correction has been applied:
Correction Factor shown in Wskowwin Program | Without MP Coef | No. In Dataset |
Alcohol, aliphatic | 0.5100 | 18 |
which is applied to compounds containing one -OH group attached to an aliphatic carbon. Compounds with multiple -OH groups (e.g. ethylene glycol) are excluded. Compounds containing acetamide, amino-azo-, or -S(=O) type functions (e.g. sulfonamides or sulfoxides) are also excluded.
Range of water solubilities in the Training set:
Minimum = 4 x 10-7 mg/L (octachlorodibenzo-p-dioxin)
Maximum = completely soluble (various)
Range of Molecular Weights in the Training set:
Minimum = 27.03 (hydrocyanic acid)
Maximum = 627.62 (hexabromobiphenyl)
Range of Log Kow values in the Training set:
Minimum = -3.89 (aspartic acid)
Maximum = 8.27 (decachlorobiphenyl)
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no correction factor was developed. These points should be taken into consideration when interpreting model results.
No further details.
Description of key information
The Water Solubility of the test item, based on the three known majour constituents, is estimated to be in the range 3.153 - 3500 mg/L at 25°C and 21°C respectively.
Key value for chemical safety assessment
- Water solubility:
- 3.153 mg/L
- at the temperature of:
- 25 °C
Additional information
No study was conducted on the test chemical iself, as not relevant for an UVCB.
The water solubility of the test item was reliably estimated from data on its three major constituents (covering more than 83% of the composition).
The water solubility of one of the three major consituents, 1,8-cineol, comes from literature (peer-reviewed). The water solubility of the the others two major constituents (d,l-limonene and alpha-terpineol) was determined by a validated QSAR model using the log Kow as input. No melting point was used. These two components fall inside the Applicability domain of the model.
The results are listed below:
- 1,8 -cineol, water solubility = 3500 mg/L at 21°C
- d,l-limonene, water solubility = 3.153 mg/L at 25°C
- alpha-tepineol, water solubility = 670.4 mg/L at 25°C
As the substance is an UVCB the water solubility of the test item will be determined using the lowest and the highest water solubility values of the three major constituents.
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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