Registration Dossier
Registration Dossier
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EC number: 481-880-7 | CAS number: 949495-68-5
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 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 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 supercritical carbon dioxide extraction. 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:
- 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:
- 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
- Type:
- log Pow
- Partition coefficient:
- 6.3
- Temp.:
- 25 °C
- Remarks on result:
- other: bicyclogermacrene
- 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 13 constituents, representing 93% 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.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- experimental dates: August 12-27, 2008
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- The study was conducted according to an internationally recognized method, and under GLP, but with minor restrictions on accuracy (calibration, extrapolation). Test substance is adequately specified.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- April 13,2004
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- EEC Directive 92/69, L383A, December 1992.
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- signed on 2008-11-12
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- >= 2.63 - <= 6.13
- Temp.:
- 25 °C
- pH:
- 5
- Type:
- log Pow
- Partition coefficient:
- >= 7.52 - <= 7.64
- Temp.:
- 25 °C
- pH:
- 5
- Conclusions:
- Some constituents of the test substance have potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
- Executive summary:
A preliminary estimation from ratio of individual solubility in octanol and water gave a logKow > 5.6.
Then, the partition coefficient of the test substance was determined according to OECD 117 guideline, HPLC method, under GLP.
The system was calibrated with 6 reference substances, with logKow ranging between 1.0 and 6.5, giving good linear regression.
Then the test substance was injected in triplicate, and the partition coefficient was derived from the calibration curve.
Two series of peaks were observed, corresponding to log Kow in the ranges 2.63 - 6.13 and 7.52 - 7.64, at 25°C and pH=5.0.
Referenceopen allclose all
Data source
|
Calibration
Linear Regression:
slope = 0.297
y-axis intercept = -0.762
coefficient of regression (r) = 0.992
Results
For the test item, two series of peaks were observed.
For the 1st series, a log Kow range was determined from the 1st and last peak. For the 2nd series, 2 major peaks were identified, and their log Kow was extrapolated from the regression.
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
The individual values of 13 major constituents, representing 93% 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.
A supporting HPLC study confirms constituents with logKow ranging between ca 2.6 and 7.6, therefore potentially >4 too.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
