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EC number: 227-813-5 | CAS number: 5989-27-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Remarks:
- Study conducted similarly to OECD guideline 117 with minor deviations: no certificate of analysis of the test substance, test performed at 37°C.
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- 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. Test performed at 37°C.
- Principles of method if other than guideline:
- Not applicable
- 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:
- The partition coefficient, log Kow, of (+)-limonene was determined to be 4.38 (S.E. = 0.05) at 37 °C. The calculated log Kow values of (+)-limonene were 4.36 (fragment method), 4.83 (atom /fragment contribution method) and 2.94 (atomistic method).
- Executive summary:
A study was conducted to determine the partition coefficient of (+)-limonene by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117.
The partition coefficient, log Kow, of (+)-limonene was determined to be 4.38 (S.E. = 0.05) at 37°C. The calculated log Kow values of (+)-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:
- supporting study
- Study period:
- 2005
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Remarks:
- Study performed similarly to OECD Guideline 107 with deviations: no data on purity; no certificate of analysis of the test substance; test performed with n-octanol: water system at one volume ratio only; concentrations and Pow measured in each run not reported
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- yes
- Remarks:
- no data on purity; no certificate of analysis of the test substance; test performed with n-octanol: water system at one volume ratio only; concentrations and Pow measured in each run not reported
- Principles of method if other than guideline:
- Not applicable
- GLP compliance:
- not specified
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Type:
- Pow
- Partition coefficient:
- 31 770
- Temp.:
- 25 °C
- Remarks on result:
- other: ± 280
- Type:
- log Pow
- Partition coefficient:
- 4.5
- Temp.:
- 25 °C
- Remarks on result:
- other: ± 0.004
- Conclusions:
- The partition coefficient, Kow (mol/mol), of R-(+)-limonene was measured to be 31770 ± 280 (log Pow = 4.50 ± 0.004) at 25 °C.
- Executive summary:
A study was conducted to determine the partition coefficient of R-(+)-limonene using shake-flask method (de Bruijn et al., 1989; Dewulf et al., 1999) similarly to OECD Guideline 107. The partition coefficient (logPow) was determined by gas-chromatographically after thorough mixing of the two phases to reach the equilibrium.
The partition coefficient, Kow (mol/mol), of R-(+)-limonene was measured to be 31770 ± 280 (log Pow = 4.50 ± 0.004) at 25 °C.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 1992
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- Study performed according to OECD Guideline 107 with deviations: no certificate of analysis of the test substance; test performed with n-octanol: water system at one volume ratio only; concentrations and Pow measured in each run not reported
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- yes
- Remarks:
- no certificate of analysis of the test substance; test performed with n-octanol: water system at one volume ratio only; concentrations and Pow measured in each run not reported
- Principles of method if other than guideline:
- Not applicable
- GLP compliance:
- not specified
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Type:
- log Pow
- Partition coefficient:
- >= 4.34 - <= 4.46
- Temp.:
- 25 °C
- Remarks on result:
- other: mean: 4.40
- Conclusions:
- The partition coefficient, log Pow, of limonene at 25 °C was measured to be 4.40 (4.34-4.46).
- Executive summary:
A study was conducted to determine the partition coefficient of limonene using shake-flask method according to OECD Guideline 107.
The partition coefficient, log Pow, of limonene at 25 °C was measured to be 4.40 (4.34-4.46).
Referenceopen allclose all
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Description of key information
The log Kow of d-limonene was determined using HPLC method: 4.38 at 37°C. Supporting results were obtained at 25°C using shake-fllask method.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.38
- at the temperature of:
- 25 °C
Additional information
The key value is derived from one study.
The log Kow of d-limonene (purity above 95%) has been measured by RP HPLC, giving a precise figure of 4.38 at 37 °C.
This result was confirmed by supporting studies conducted with d-limonene, but without any information on substance purity. A first study using the shake-flask method has been conducted with d-limonene, giving a range from 4.34 to 4.46 and a mean log Kow of 4.40 at 25 °C . In the second study conducted in the same conditions, log Kow was measured to be 4.5.
Therefore value 4.38 is used as key value for chemical safety assessment.
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