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Partition coefficient

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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:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
equivalent or similar to
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)

None

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:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
equivalent or similar to
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

None

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:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
according to
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

None

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).

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.