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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
Remarks:
(D,L)-limonene falls inside the applicability domain of the model In Silico Algorithm For Environmental Risk Assessment Toolbox, Multilinear v.1.1 (iSAFERAT Toolbox, Multilinear v1.1)
Justification for type of information:
See attached QMRF and QPRF.
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
Type:
log Pow
Partition coefficient:
4.35
Temp.:
25 °C
pH:
>= 0 - <= 14
Remarks on result:
other:
Remarks:
No pH-dependence anticipated, based on structure (no ionisable function). Temperature not specified, but assumed ambient.
Details on results:
falls inside the Applicability domain of the model

Not applicable

Conclusions:
Log Kow of (d,l)-limonene is 4.35
Executive summary:

Partition coefficient, Log Kow, of the substance (d,l)-limonene (CAS# 138-86-3), has been calculated by the model i-SAFERAT Toolbox, Multilinear v.1.1. Calculation was performed from the input SMILES of (d,l)-limonene, and (d,l)-limonene falls inside the Applicability Domain of the model.

Therefore, the Log Kow value of (d,l)-limonene is 4.35. (d,l)-limonene can be excluded as potential Bioaccumulative in a PBT context.

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
Remarks:
1,8-cineol falls inside the applicability domain of the model In Silico Algorithm For Environmental Risk Assessment Toolbox, Multilinear v.1.1 (iSAFERAT Toolbox, Multilinear v1.1)
Justification for type of information:
See attached QMRF/QPRF.
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
Type:
log Pow
Partition coefficient:
2.84
Temp.:
25 °C
pH:
>= 0 - <= 14
Remarks on result:
other:
Remarks:
No pH-dependence anticipated, based on structure (no ionisable function). Temperature not specified, but assumed ambient.
Details on results:
falls inside the Applicability Domain of the model

Not applicable

Conclusions:
Log Kow of 1,8-cineol is 2.84
Executive summary:

Partition coefficient, Log Kow, of the substance 1,8-cineol (CAS#470-82-6), has been calculated by the modeli-SAFERAT Toolbox, Multilinear v.1.1. Calculation was performed from the input SMILES of 1,8-cineol, and 1,8-cineol falls inside the Applicability Domain of the model.

Therefore, the Log Kow value of 1,8 -cineol is 2.84. 1,8-cineol can be excluded as potential Bioaccumulative in a PBT context.

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
Remarks:
alpha-pinene falls inside the applicability domain of the model In Silico Algorithm For Environmental Risk Assessment Toolbox, Multilinear v.1.1 (iSAFERAT Toolbox, Multilinear v1.1)
Justification for type of information:
See attached QMRF and QPRF
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
Type:
log Pow
Partition coefficient:
4.42
Temp.:
25 °C
pH:
>= 0 - <= 14
Remarks on result:
other:
Remarks:
No pH-dependence anticipated, based on structure (no ionisable function). Temperature not specified, but assumed ambient.
Details on results:
falls inside the Applicability domain of the model

Not applicable

Conclusions:
Log Kow of alpha-pinene is 4.42
Executive summary:

Partition coefficient, Log Kow, of the substance alpha-pinene (CAS#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 is 4.42. alpha-pinene can be excluded as potential Bioaccumulative in a PBT context.

Description of key information

The Partition coefficient of Eucalyptus oil was derived from data on its major constituents.

The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).

Key value for chemical safety assessment

Log Kow (Log Pow):
4.42

Additional information

Eucalyptus oil is a natural complex substance. It is a mixture of several component, but three of them represent 90% of that mixture. Log Kow of each of these three components were calculated

with the In Silico Algorythm For Environmental Risk assessment Toolbox, Multilinear v.1.1 (i-SAFERAT Toolbox, Multilinear v.1.1) and the results are below:

- 1,8 -cineol, logP = 2.84

- (d,l)-limonene, logP = 4.35

- alpha-pinene, logP = 4.42

Regarding the relative wide range values of logP for these components, it is not assumed to perform a geometric mean to these values. Therefore, for the risk assessment, log Kow values will be determined using the lowest (2.84) and the highest (4.42) logP values, and for the BCF, only the highest value (4.42) will be used.

Regarding that range, Eucalyptus oil can be excluded as potential Bioaccumulative in a PBT context.