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Partition coefficient

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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:
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:
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:
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:
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:
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:
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:
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).

Description of key information

Weight of evidence: Individual partition coefficient of the main components are available from experimental tests. The log Kow range of the main components is between 4.22 and 4.48. The log Kow of the test substance was determined to be 4.48 (highest value as 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:

Terpinolene: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 4.24 (at 37 ºC).

D-camphene: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 4.22 (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).

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).

Cineole: Test method OECD Guideline 117 (Griffin S, 1999). The log Kow is 2.84 (at 37 ºC).

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 as the worst case scenario).