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Physical & Chemical properties

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).

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:
4.36
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

KOWWIN predicted that the test substance has a log Kow of 3.33.

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

KOWWIN predicted that the test substance has a log Kow of 3.41.

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

KOWWIN predicted that the test substance has a log Kow of 3.41.

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

KOWWIN predicted that the test substance has a log Kow of 4.48.

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

KOWWIN predicted that the test substance has a log Kow of 2.85.

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

KOWWIN predicted that the test substance has a log Kow of 2.85.

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

KOWWIN predicted that the test substance has a log Kow of 3.47.

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

KOWWIN predicted that the test substance has a log Kow of 3.46.

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

KOWWIN predicted that the test substance has a log Kow of 4.69.

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:
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:
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:
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:
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).

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).