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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
Not applicable
Reliability:
1 (reliable without restriction)
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
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
no guideline required
Principles of method if other than guideline:
See attached QMRF and QPRF
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
4.42
Remarks on result:
other: falls inside the Applicability domain of the model
Details on results:
None

Not applicable

Conclusions:
log Kow of alpha pinene is 4.42
Executive summary:

Partition coefficient, log Kow, of substance alpha pinene (CAS No. 80-56-8), has been calculated by the model i-SAFERAT Toolbox, Multilinear v.1.1. Calculation was performed from the input SMILES of alpha-pinene, and alpha-pinene falls inside the Applicability Domain of the model.

Therefore, the log Kow value of alpha-pinene was estimated to be 4.42.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
2005
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Study performed similarly to OECD Guideline 107 with deviations: no data on purity; 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; 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:
no
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
gas chromatography
Type:
Pow
Partition coefficient:
30 670
Temp.:
25 °C
Remarks on result:
other: ± 260
Key result
Type:
log Pow
Partition coefficient:
4.487
Temp.:
25 °C
Remarks on result:
other: ± 0.004

None

Conclusions:
the partition coefficient, Kow (mol/mol), of α-pinene was measured to be 30670 ± 260 which corresponds to a log Kow of 4.487 ± 0.004 at 25 °C.
Executive summary:

A study was conducted to determine the partition coefficient of α-pinene using the shake-flask method (de Bruijn et al., 1989; Dewulf et al., 1999) similarly to OECD Guideline 107. Octanol phase with test substance was thoroughly mixed with water to reach the partition equilibrium. After separation by centrifugation, concentration of the test substance in the octanol phase was determined by gas chromatography and the partition coefficient was calculated.

 

The partition coefficient, Kow (mol/mol), of α-pinene was measured to be 30670 ± 260 which corresponds to a log Kow of 4.487 ± 0.004 at 25 °C.

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
supporting study
Justification for type of information:
α-Pinene is a bicyclic monounsaturated monoterpene and (-)-α-pinene is an enantiomeric form of α-pinene. Therefore, data on (-)-alpha pinene can be extrapolated to alpha-pinene. (see read-across justification document in section 13).
Reason / purpose:
read-across source
Principles of method if other than guideline:
Not applicable
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)

None

Conclusions:
The partition coefficient, log Kow, of (-)-alpha-pinene was determined as 4.48 (S.E. = 0.06) at 37 °C.
Calculated log Kow values of (-)-alpha-pinene were also reported : 4.34 (fragment method), 4.27 (atom /fragment contribution method) and 2.80 (atomistic method).
Executive summary:

A study was conducted to determine the partition coefficient of (-)-α-pinene by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117.

 

The partition coefficient, log Kow, of (-)-alpha-pinene was determined as 4.48 (S.E. = 0.06) at 37 °C.

Calculated log Kow values of (-)-alpha-pinene were also reported : 4.34 (fragment method), 4.27 (atom /fragment contribution method) and 2.80 (atomistic method).

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
supporting study
Justification for type of information:
α-Pinene is a bicyclic monounsaturated monoterpene and (+)-α-pinene is an enantiomeric form of α-pinene. Therefore, data on (+)-alpha pinene can be extrapolated to alpha-pinene. (see read-across justification document in section 13).
Reason / purpose:
read-across source
Principles of method if other than guideline:
Not applicable
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)

None

Conclusions:
The partition coefficient, log Kow, of (+)-alpha pinene was determined as 4.44 (S.E. = 0.06) at 37 °C.
Executive summary:

A study was conducted to determine the partition coefficient of (+)-alpha pinene by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117.

 

The partition coefficient, log Kow, of (+)-alpha pinene was determined as 4.44 (S.E. = 0.06) at 37 °C.

Description of key information

log Kow of alpha-pinene: 4.46. This value is the arithmetical mean of 4 data on (+)-alpha-pinene, (-)-alpha-pinene and unspecified alpha-pinene.

Three consistent literatures data and one QSAR estimated value for the partition coefficient of (+)-, (-)- and unspecified alpha-pinene were reported and can be considered as consistent (same order of magnitude):

o       The partition coefficient of alpha pinene was measured to be 4.487 ± 0.004 at 25 °C using the shake-flask method similarly to OECD Guideline 107;

o       The partition coefficient of (-)-alpha pinene was measured to be 4.48 (S.E. = 0.06) at 37 °C using Reverse Phase HPLC method similarly to OECD Guideline 117;

o       The partition coefficient of alpha pinene was calculated to be 4.42 using a QSAR model;

o       The partition coefficient of (+)-alpha pinene was measured to be 4.44 (S.E. = 0.06) at 37 °C using Reverse Phase HPLC method similarly to OECD Guideline 117;

Then, a mean value can be calculated to give a representative partition coefficient of alpha-pinene. The arithmetical mean value of these 4 results, log Kow = 4.46, will be retained as Key value for chemical assessment.

This value is the arithmetical mean of 4 data on (+)-, (-)- and unspecified alpha-pinene. Three consient literatures data and one QSAR estimated value for the partition coefficient of (+)-, (-)- and unspecified alpha-pinene were reported and can be considered as consistent (same order of magnitude

o   The partition coefficient of alpha pinene was measured to be 4.487 ± 0.004 at 25 °C using the shake-flask method similarly to OECD Guideline 107;

o   The partition coefficient of (-)-alpha pinene was measured to be 4.48 (S.E. = 0.06) at 37 °C using Reverse Phase HPLC method similarly to OECD Guideline 117;

o   The partition coefficient of alpha pinene was calculated to be 4.42 using a QSAR model;

o   The partition coefficient of (+)-alpha pinene was measured to be 4.44 (S.E. = 0.06) at 37 °C using Reverse Phase HPLC method similarly to OECD Guideline 117;

Then, a mean value can be calculated to give a representative partition coefficient of alpha-pinene. The arithmetical mean value of these 4 results, log Kow = 4.46, will be retained as Key value for chemical assessment.

This value is the arithmetical mean of 4 data on (+)-, (-)- and unspecified alpha-pinene. Three consient literatures data and one QSAR estimated value for the partition coefficient of (+)-, (-)- and unspecified alpha-pinene were reported and can be considered as consistent (same order of magnitude):

o   The partition coefficient of alpha pinene was measured to be 4.487 ± 0.004 at 25 °C using the shake-flask method similarly to OECD Guideline 107;

o   The partition coefficient of (-)-alpha pinene was measured to be 4.48 (S.E. = 0.06) at 37 °C using Reverse Phase HPLC method similarly to OECD Guideline 117;

o   The partition coefficient of alpha pinene was calculated to be 4.42 using a QSAR model;

o   The partition coefficient of (+)-alpha pinene was measured to be 4.44 (S.E. = 0.06) at 37 °C using Reverse Phase HPLC method similarly to OECD Guideline 117;

Then, a mean value can be calculated to give a representative partition coefficient of alpha-pinene. The arithmetical mean value of these 4 results, log Kow = 4.46, will be retained as Key value for chemical assessment.


Key value for chemical safety assessment

Log Kow (Log Pow):
4.46
at the temperature of:
20 °C

Additional information

Three consistent literature data and one QSAR estimated value for the partition coefficient of (+)-alpha-pinene, (-)-alpha-pinene and unspecified alpha-pinene were reported and can be considered as consistent (same order of magnitude).

- The partition coefficient of alpha-pinene was measured to be 4.487 ± 0.004 at 25 °C using the shake-flask method similarly to OECD Guideline 107;

- The partition coefficient of (-)-alpha pinene was measured to be 4.48 (S.E. = 0.06) at 37 °C using the Reverse Phase HPLC method similarly to OECD Guideline 117;

- The partition coefficient of alpha-pinene was calculated to be 4.42 using a QSAR model;

- The partition coefficient of (+)-alpha-pinene was measured to be 4.44 (S.E. = 0.06) at 37 °C using the Reverse Phase HPLC method similarly to OECD Guideline 117.

A mean value can be calculated to give a representative partition coefficient of alpha-pinene. The arithmetical mean value of these 4 results, log Kow = 4.46, will be retained as Key value for chemical assessment.