Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 949-141-8 | CAS number: -
- 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
![](https://echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_physical-and-chemical-properties.png)
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- no certificate of analysis of the test substance
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.25
- Temp.:
- 37 °C
- pH:
- 7.2
- Remarks on result:
- other: standard error: 0.05
- Details on results:
- - Experimental log Kow (RP-HPLC) = 4.25 (S.E.: 0.05) at 37 °C
- Calculated log Kow = 4.36 (fragment method), 4.75 (atom /fragment contribution method) and 2.89 (atomistic method) - Conclusions:
- Under the test conditions, the partition coefficient, log Kow, of alpha terpinene was determined to be 4.25.
. - Executive summary:
A valid study was conducted to determine the partition coefficient of alpha terpinene by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117. Under the test conditions, the partition coefficient, log Kow, of alpha terpinene was determined to be 4.25 (S.E. = 0.05) at 37 °C. The calculated log Kow values were 4.36 (fragment method), 4.75 (atom /fragment contribution method) and 2.89 (atomistic method).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- no certificate of analysis of the test substance
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.22
- Temp.:
- 37 °C
- pH:
- 7.2
- Remarks on result:
- other: standard error: 0.05
- Details on results:
- - Experimental log Kow (RP-HPLC) = 4.22 (S.E.: 0.05) at 37 °C
- Calculated log Kow = 4.99 (fragment method), 4.80 (atom /fragment contribution method) and 3.27 (atomistic method) - Conclusions:
- Under the test conditions, the partition coefficient, log Kow, of d-camphene was determined to be 4.22.
- Executive summary:
A valid study was conducted to determine the partition coefficient of d-camphene by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117. Under the test conditions, the partition coefficient, log Kow, of d-camphene was determined to be 4.22 (S.E. = 0.05) at 37 °C.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- no certificate of analysis of the test substance
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.38
- Temp.:
- 37 °C
- pH:
- 7.2
- Remarks on result:
- other: standard error: 0.05
- Details on results:
- - Experimental log Kow (RP-HPLC) = 4.38 (S.E.: 0.05) at 37 °C
- Calculated log Kow = 4.36 (fragment method), 4.83 (atom /fragment contribution method) and 2.94 (atomistic method) - Conclusions:
- Under the test conditions, the partition coefficient, log Kow, of d-limonene was determined to be 4.38.
- Executive summary:
A valid study was conducted to determine the partition coefficient of d-limonene by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117. Under the test conditions, the partition coefficient, log Kow, of d-limonene was determined to be 4.38 (S.E. = 0.05) at 37 °C. The calculated log Kow values of d-limonene were 4.36 (fragment method), 4.83 (atom /fragment contribution method) and 2.94 (atomistic method).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- no certificate of analysis of the test substance
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.48
- Temp.:
- 37 °C
- pH:
- 7.2
- Remarks on result:
- other: standard error: 0.06
- Details on results:
- - Experimental log Kow (RP-HPLC) = 4.48 (S.E.: 0.06) at 37 °C
- Calculated log Kow = 4.34 (fragment method), 4.27 (atom /fragment contribution method) and 2.80 (atomistic method) - Conclusions:
- Under the test conditions, the partition coefficient, log Kow, of l-alpha pinene was determined to be 4.48.
- Executive summary:
A valid study was conducted to determine the partition coefficient of l-alpha pinene by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117. Under the test conditions, the partition coefficient, log Kow, of l-alpha pinene was determined to be 4.48 (S.E. = 0.06) at 37 °C.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- no certificate of analysis of the test substance
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.38
- Temp.:
- 37 °C
- pH:
- 7.2
- Remarks on result:
- other: standard error: 0.05
- Details on results:
- - Experimental log Kow (RP-HPLC) = 4.38 (S.E.: 0.05) at 37 °C
- Calculated log Kow = 4.36 (fragment method), 4.83 (atom /fragment contribution method) and 2.94 (atomistic method) - Conclusions:
- Under the test conditions, the partition coefficient, log Kow, of l-limonene was determined to be 4.38.
- Executive summary:
A valid study was conducted to determine the partition coefficient of l-limonene by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117. Under the test conditions, the partition coefficient, log Kow, of l-limonene was determined to be 4.38 (S.E. = 0.05) at 37 °C. The calculated log Kow values of l-limonene were 4.36 (fragment method), 4.83 (atom /fragment contribution method) and 2.94 (atomistic method).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- no certificate of analysis of the test substance
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.24
- Temp.:
- 37 °C
- pH:
- 7.2
- Remarks on result:
- other: standard error: 0.05
- Details on results:
- - Experimental log Kow (RP-HPLC) = 4.24 (S.E.: 0.05) at 37 °C
- Calculated log Kow = 4.36 (fragment method), 4.88 (atom /fragment contribution method) and 2.71 (atomistic method) - Conclusions:
- Under the test conditions, the partition coefficient, log Kow, of terpinolene was determined to be 4.24.
. - Executive summary:
A valid study was conducted to determine the partition coefficient of terpinolene by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117. Under the test conditions, the partition coefficient, log Kow, of terpinolene was determined to be 4.24 (S.E. = 0.05) at 37 °C. The calculated log Kow values of terpinolene were 4.36 (fragment method), 4.88 (atom /fragment contribution method) and 2.71 (atomistic method).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- no certificate of analysis of the test substance
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.84
- Temp.:
- 37 °C
- pH:
- 7.2
- Remarks on result:
- other: standard error: 0.05
- Details on results:
- - Experimental log Kow (RP-HPLC) = 2.84 (S.E.: 0.05) at 37 °C
- Experimental log Kow (shake flask) = 2.74 (S.E.: 0.06)
- Calculated log Kow = 2.80 (fragment method), 3.13 (atom /fragment contribution method) and 1.69 (atomistic method) - Conclusions:
- Under the test conditions, the partition coefficient, log Kow, of 1,8-cineole was determined to be 2.84.
- Executive summary:
A valid study was conducted to determine the partition coefficient of 1,8-cineole by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117. Under the test conditions, the partition coefficient, log Kow, of 1,8-cineole was determined to be 2.84 (S.E. = 0.05) at 37 °C. The calculated log Kow values of 1,8 -cineole were 2.80 (fragment method), 3.13 (atom /fragment contribution method) and 1.69 (atomistic method).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- no certificate of analysis of the test substance
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.36
- Temp.:
- 37 °C
- pH:
- 7.2
- Remarks on result:
- other: standard error: 0.05
- Details on results:
- - Experimental log Kow (RP-HPLC) = 4.36 (S.E.: 0.05) at 37 °C
- Calculated log Kow = 4.36 (fragment method), 4.75 (atom /fragment contribution method) and 2.89 (atomistic method) - Conclusions:
- Under the test conditions, the partition coefficient, log Kow, of gamma terpinene was determined to be 4.36.
. - Executive summary:
A valid study was conducted to determine the partition coefficient of gamma terpinene by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117. Under the test conditions, the partition coefficient, log Kow, of gamma terpinene was determined to be 4.36 (S.E. = 0.05) at 37 °C. The calculated log Kow values were 4.36 (fragment method), 4.75 (atom /fragment contribution method) and 2.89 (atomistic method).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: CC(C)C1=CCC(C)(O)CC1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.33
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is 3.33 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is 3.33 (EPI-Suite, EPA USA / KOWWIN v1.68).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: CC(=C)[C@H]1CC[C@@](CC1)(O)C
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.41
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is 3.41 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is 3.41 (EPI-Suite, EPA USA / KOWWIN v1.68).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: CC(=C)[C@H]1CC[C@](CC1)(O)C
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.41
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is 3.41 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is 3.41 (EPI-Suite, EPA USA / KOWWIN v1.68).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: CC(C)C12CC1C(C)C=C2
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.48
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is 4.48 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is 4.48 (EPI-Suite, EPA USA / KOWWIN v1.68).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: C[C@@]12CC[C@@H](C1)C(C)(C)[C@H]2O
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.85
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is 2.85 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is 2.85 (EPI-Suite, EPA USA / KOWWIN v1.68).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.85
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is 2.85 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is 2.85 (EPI-Suite, EPA USA / KOWWIN v1.68).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: COc1ccc(CC=C)cc1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.47
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is 3.47 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is 3.47 (EPI-Suite, EPA USA / KOWWIN v1.68).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: CC(=C1CCC(C)(O)CC1)C
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.46
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is 3.46 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is 3.46 (EPI-Suite, EPA USA / KOWWIN v1.68).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Specific details on test material used for the study:
- SMILES: C=C1C(C2)C2(C(C)C)CC1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.69
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated log Pow is 4.69 (EPI-Suite, EPA USA/KOWWIN v1.68).
- Executive summary:
The calculated log Pow of the test substance is 4.69 (EPI-Suite, EPA USA / KOWWIN v1.68).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- no certificate of analysis of the test substance
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.44
- Temp.:
- 37 °C
- pH:
- 7.2
- Remarks on result:
- other: standard error: 0.06
- Details on results:
- - Experimental log Kow (RP-HPLC) = 4.44 (S.E.: 0.06) at 37 °C
- Calculated log Kow = 4.34 (fragment method), 4.27 (atom /fragment contribution method) and 2.80 (atomistic method) - Conclusions:
- Under the test conditions, the partition coefficient, log Kow, of d-alpha pinene was determined to be 4.44.
- Executive summary:
A valid study was conducted to determine the partition coefficient of d-alpha pinene by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117. Under the test conditions, the partition coefficient, log Kow, of d-alpha pinene was determined to be 4.44 (S.E. = 0.06) at 37 °C.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- No certificate of analysis of the test substance.
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.97
- Temp.:
- 37 °C
- pH:
- 7.2
- Remarks on result:
- other: standard error: 0.04
- Details on results:
- -Experimental log Kow (RP-HPLC) = 2.97 (S.E. 0.04) at 37ºC
-Calculated log Kow = 5.05 (fragment method); 3.13 (atom/fragment contribution method); 1.83 (atomistic method) - Conclusions:
- Under the test conditions, the partition coefficient, log Kow, of 1,4-cineole was determined to be 2.97.
- Executive summary:
A valid study was conducted to determine the partition coefficient of 1,4-cineole by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117. Under the test conditions, the partition coefficient, log Kow, of 1,4-cineole was determined to be 2.97 (S.E. = 0.04) at 37 °C. The calculated log Kow values of 1,4 -cineole were 5.05 (fragment method), 3.13 (atom /fragment contribution method) and 1.83 (atomistic method).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- No certificate of analysis of the test substance.
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.26
- Temp.:
- 37 °C
- pH:
- 7.2
- Remarks on result:
- other: standard error: 0.06
- Details on results:
- -Experimental log Kow (RP-HPLC) = 3.26 (S.E. 0.06) at 37ºC
-Calculated log Kow = 2.60 (fragment method); 3.33 (atom/fragment contribution method); 2.16 (atomistic method) - Conclusions:
- Under the test conditions, the partition coefficient, log Kow, of terpinen-4-ol was determined to be 3.26.
- Executive summary:
A valid study was conducted to determine the partition coefficient of terpinen-4 -ol by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117. Under the test conditions, the partition coefficient, log Kow, of terpinen-4 -ol was determined to be 3.26 (S.E. = 0.06) at 37 °C. The calculated log Kow values of terpinen-4 -ol were 2.60 (fragment method), 3.33 (atom /fragment contribution method) and 2.16 (atomistic method).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 1998
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Principles of method if other than guideline:
- Principle of the test: An octanol solution with the test substance was equilibrated with water and then centrifuged. The octanol phase and the aqueous phase were analyzed to the determine the kow value (Karickhoff and Brown, 1979)
- GLP compliance:
- not specified
- Type of method:
- other: Karickhoff and Brown (1979)
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.98
- Temp.:
- 23.5 °C
- Remarks on result:
- other: No information on pH was provided in the study
- Conclusions:
- Under the test conditions, the experimental log Kow of alpha terpineol was 2.98
- Executive summary:
A study was conducted to determine the partition coefficient of alpha terpineol. An octanol solution with the test substance was equilibrated with water and then centrifuged. The octanol phase and the aqueous phase were analyzed to the determine the kow value. Under the test conditions, the experimental log Kow of alpha terpineol was 2.98.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- GLP compliance:
- no
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- 12 600
- Temp.:
- 23 °C
- Remarks on result:
- other: log Kow = 4.10
- Conclusions:
- Under the test conditions, the experimental Kow of p-cymene was 12600 at 23ºC and thus log Kow = 4.10
- Executive summary:
A study was conducted to determine the partition coefficient of p-cymene following a method similar to shake flask method. An octanol solution with the test substance was equilibrated with water and then centrifuged. The octanol phase and the aqueous phase were analyzed by GC. Under the test conditions, the experimental Kow of p-cymene was 12600 (23 ± 1.5ºC).
Referenceopen allclose all
KOWWIN predicted that the test substance has a log Kow of 3.33.
KOWWIN predicted that the test substance has a log Kow of 3.41.
KOWWIN predicted that the test substance has a log Kow of 3.41.
KOWWIN predicted that the test substance has a log Kow of 4.48.
KOWWIN predicted that the test substance has a log Kow of 2.85.
KOWWIN predicted that the test substance has a log Kow of 2.85.
KOWWIN predicted that the test substance has a log Kow of 3.47.
KOWWIN predicted that the test substance has a log Kow of 3.46.
KOWWIN predicted that the test substance has a log Kow of 4.69.
Description of key information
Weight of evidence: Individual partition coefficient of the main components are available from experimental data and Episuite calculation. The log Kow range of the main components is between 2.84 and 4.69.
The log Kow of the test substance has been determined to be the highest of the major components (>1%), i.e. 4.48, assuming the worst case scenario.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.48
- at the temperature of:
- 37 °C
Additional information
Weight of evidence: Individual partition coefficients of the main components are available from experimental tests and EpiSuite calculation:
Alpha terpineol: method according to Karickhoff and Brown (1979) (Li J, 1998). The log Kow is 2.98 (at 23.5ºC).
Terpinolene: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 4.24 (at 37 ºC).
Cineole: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 2.84 (at 37 ºC).
Isocineole: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 2.97 (at 37 ºC).
L-Limonene: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 4.38 (at 37 ºC).
D-Limonene: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 4.38 (at 37 ºC).
D-camphene: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 4.22 (at 37 ºC).
Gamma terpinene: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 4.36 (at 37 ºC).
Alpha terpinene: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 4.25 (at 37 ºC).
L-alpha pinene: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 4.48 (at 37 ºC).
D-alpha pinene: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 4.44 (at 37 ºC).
Terpinen-4 -ol: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 3.26 (at 37 ºC).
Paracymene: Test method similar to OECD Guideline 107 (Banerjee S, 1980). The log Kow is 4.10 (at 23ºC).
3 -terpinen-1 -ol: EPI-Suite, KOWWIN v1.68. The calculated log Kow is 3.33.
Gamma terpineol: EPI-Suite, KOWWIN v1.68. The calculated log Kow is 3.46.
Beta fenchol: EPI-Suite, KOWWIN v1.68. The calculated log Kow is 2.85.
cis/trans beta terpineol: EPI-Suite, KOWWIN v1.68. The calculated log Kow is 3.41.
Beta thujene: EPI-Suite, KOWWIN v1.68. The calculated log Kow is 4.48.
Sabinene: EPI-Suite, KOWWIN v1.68. The calculated log Kow is 4.69.
Estragole: EPI-Suite, KOWWIN v1.68. The calculated log Kow is 3.47.
Borneol: EPI-Suite, KOWWIN v1.68. The calculated log Kow is 2.85.
Based on the composition of the substance, a weight of evidence approach was applied and the octanol-water partition coefficient (log Kow) of the substance was determined to be 4.48 (highest value of the components with typ. concentration higher than 1% w/w).
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.
![ECHA](/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/echa_logo.png)