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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
No data.
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
3.93
Remarks on result:
other: pH and temperature not reported
Remarks:
experimental data
Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of 3.93 is cited for linalyl acetate.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2016-12-28
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Input: SMILE notation:C1(=C\CCC(\C=C\C(C(C)C)CC1)=C)\C
Type:
log Pow
Partition coefficient:
6.99
Remarks on result:
other: pH and temperature not reported

Temperature and pH values are not considered in this model.

The estimation is based on the non-ionised form of the molecule.

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF 

VALUE

Frag

3

-CH3   [aliphatic carbon]

0.5473

1.6419

Frag

4

-CH2-  [aliphatic carbon]

0.4911

1.9644

Frag

2

-CH     [aliphatic carbon]

0.3614

0.7228

Frag

1

=CH2 [olefinic carbon]

0.5184

0.5184

Frag

 5

=CH- or =C< [olefinic carbon]

 0.3836

1.9180

 Const

 

 Equation Constant

0.2290

     

  Log Kow  =

 6.9945

No Experimental Value Adjustment was made.

The molecular weight of germacrene D is 204.36 g/mol, hence within the estimation domain of the validation set (27.03 -991.15 g/mol), all the functional groups are included in the list of descriptors, and the occurence of each fragment is below the maximum number in the training/validation sets (Appendix D).

 

 

Training Set

Validation Set

Fragment Descriptor

Coef

Max

Number

Max

Number

-CH3    [aliphatic carbon]

0.5473

13

1401

20

7413

-CH2-   [aliphatic carbon]

0.4911

18

1083

28

7051

-CH   [aliphatic carbon]

0.3614

16

460

23

3864

=CH2 [olefinic carbon]

0.5184

2

50

4

235

=CH- or =C< [olefinic carbon]

 0.3836

 10

 239

 10

 1847

Conclusions:
Log Kow = 6.99 (estimated by QSAR)
The substance should have potential for bioaccumulation and should be taken into account for PBT assessment.
Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated result is log Kow = 6.99, with a standard deviation provided by the model of 0.48.

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
No data.
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.97
Remarks on result:
other: pH and temperature not reported
Remarks:
experimental data
Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of 2.97 is cited for linalool.

Description of key information

Major components of the substance (more than 78% of the composition) ranging between 2.97 and 6.99 (literature and QSAR).

Key value for chemical safety assessment

Additional information

No study was conducted on the oil itself.

The test item is a natural complex substance (NCS). It is a mixture of several constituents, but three of them represent more than 78% of that mixture.

LogP of each of these three major constituents were reported below.

Literature provided data for two major constituents of the substance:

- linalyl acetate log Kow ca 3.93,

- linalool log Kow ca 2.97.

For germacrene D, no literature data was available, so the dataset was completed with a valid QSAR estimation:

- germacrene D log Kow ca 6.99,

As no CSA is required for the tonnage band of concern, no key value was retained.