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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:
26 December 2017 - 12 January 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Test method according to EEC A.8 and OECD 107. GLP study.
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
gas chromatography
Key result
Type:
log Pow
Remarks on result:
not determinable because of methodological limitations
Remarks:
(There was no analyte peak observed in the water phase of all three ratios of n-octanol/water, due to its negligible (very low) solubility in water)
Details on results:
There was no analyte peak observed in the water phase of all three ratios of n-octanol/water, due to its negligible (very low) solubility in water. Hence, the Partition coefficient (Log Pow) of reaction mass (fenchene, laevo alpha pinene, laevo camphene, dextro camphene) could not be determined.
Conclusions:
The Partition coefficient (Log Pow) of the test substance could not be determined due to its negligible (very low) solubility in water.
Executive summary:

The partition coefficient 1-octanol/water (log Kow) of the test item was investigated according to EEC method A.8 and OECD Guideline107, using the Shake Flask Method. The content of the substance in l-octanol and water was examined by a validated GC analytical method. There was no analyte peak observed in the water phase of all three ratios of n-octanol/water because the content in water phase was below the limit of detection of the analytical method used. Hence, the Partition coefficient (Log Pow) of reaction mass (fenchene, laevo alpha pinene, laevo camphene, dextro camphene) could not be determined.

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(CC1C2)C2)(C1(C)C)=C
Key result
Type:
log Pow
Partition coefficient:
4.35
Remarks on result:
other: QSAR predicted value

KOWWIN predicted that the test substance has a log Kow of 4.35.

Conclusions:
The calculated log Pow is 4.35 (EPI-Suite, EPA USA/KOWWIN v1.68).
Executive summary:

The calculated log Pow of the test substance is 4.35 (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(CC1C2)C(C2=C)C1(C)C
Key result
Type:
log Pow
Partition coefficient:
4.35
Remarks on result:
other: QSAR predicted value

KOWWIN predicted that the test substance has a log Kow of 4.35.

Conclusions:
The calculated log Pow is 4.35 (EPI-Suite, EPA USA/KOWWIN v1.68).
Executive summary:

The calculated log Pow of the test substance is 4.35 (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(CC1C2)C1(C)C)(=C2)C
Key result
Type:
log Pow
Partition coefficient:
4.27
Remarks on result:
other: QSAR predicted value

KOWWIN predicted that the test substance has a log Kow of 4.27.

Conclusions:
The calculated log Pow is 4.27 (EPI-Suite, EPA USA/KOWWIN v1.68).
Executive summary:

The calculated log Pow of the test substance is 4.27 (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(CC1C2)C2)(C1(C)C)=C
Key result
Type:
log Pow
Partition coefficient:
4.35
Remarks on result:
other: QSAR predicted value

KOWWIN predicted that the test substance has a log Kow of 4.35.

Conclusions:
The calculated log Pow is 4.35 (EPI-Suite, EPA USA/KOWWIN v1.68).
Executive summary:

The calculated log Pow of the test substance is 4.35 (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
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
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.

Description of key information

Weight of evidence. Test item. Test method according to OECD 107 / EU Method A.8 (shake flask method), GLP study. The Partition coefficient (Log Pow) of the test substance could not be determined due to its negligible (very low) solubility in water.

Weight of evidence. D-camphene. Data from peer review publication. Test method similar to OECD Guideline 117. The partition coefficient of d-camphene was determined to be 4.22.

Weight of evidence. L-alpha pinene. Data from peer review publication. Test method similar to OECD Guideline 117. The partition coefficient of l-alpha pinene was determined to be 4.48.

Weight of evidence. EPI-Suite, KOWWIN v1.68. The calculated value of the partition coefficient 1-octanol/water (log Kow) for d-camphene, l-camphene and fenchone is 4.35 and for l-alpha pinene is 4.27.

Weight of Evidence. Test substance (reaction mass). The partition coefficient for the multi-constituent test substance has been determined to be 4.35. This value has been selected as a conservative estimate between the results obtained for d-camphene (experimental and calculated) and also taking into account that the same value is the calculated result for 3 components which represents more than 80% of the test substance.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.35

Additional information

Weight of evidence. Test item. The partition coefficient 1-octanol/water (log Kow) of the test item was investigated according to EEC method A.8 and OECD Guideline107, using the Shake Flask Method. The content of the substance in l-octanol and water was examined by a validated GC analytical method. There was no analyte peak observed in the water phase of all three ratios of n-octanol/water because the content in water phase was below the limit of detection of the analytical method used. Hence, the Partition coefficient (Log Pow) of reaction mass (fenchene, laevo alpha pinene, laevo camphene, dextro camphene) could not be determined.

Weight of evidence. D-camphene. 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.

Weight of evidence. L-alpha pinene. 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.

Weight of evidence. EPI-Suite, KOWWIN v1.68. The calculated value of the partition coefficient 1-octanol/water (log Kow) for d-camphene, l-camphene and fenchone is 4.35 and for l-alpha pinene is 4.27.

Weight of Evidence. Test substance (reaction mass). The partition coefficient for the multi-constituent test substance has been determined to be 4.35. This value has been selected as a conservative estimate between the results obtained for d-camphene (experimental and calculated) and also taking into account that the same value is the calculated result for 3 components which represents more than 80% of the test substance.