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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data come 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:
1.87
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 1.87 is cited for benzoic acid.

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data come 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:
3.97
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 3.97 is cited for benzyl benzoate.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
run on 2017-12-08
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:
SMILES : Oc2ccc(cc2OC)C=CCOC(=O)c1ccccc1
CAS: 4159-29-9
Type:
log Pow
Partition coefficient:
3.65
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.

Log Kow(version 1.68 estimate): 3.65

SMILES : Oc2ccc(cc2OC)C=CCOC(=O)c1ccccc1

MOL FOR: C17 H16 O4

MOL WT : 284.31

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

-CH3    [aliphatic carbon]    

0.5473

0.5473

Frag

1

 -CH2-   [aliphatic carbon]  

0.4911

0.4911

Frag

2

=CH- or =C<  [olefinc carbon]  

0.3836

0.7672

Frag

12

Aromatic Carbon    

0.2940

3.5280

Frag

1

-OH     [hydroxy, aromatic attach]    

-0.4802

-0.4802

Frag

1

 -O-   [oxygen, one aromatic attach]

-0.4664

-0.4664

Frag

1

-C(=O)O  [ester, aromatic attach]    

-0.7121

-0.7121

Frag

1

 Ring reaction ->  alkyloxy ortho to -OH

-0.2560

-0.2560

Constante

 

 Equation Constant        

 

0.2290

Log Kow   =   3.6479

The molecular weight of the test substance is 284,31 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

SET

Fragment descriptor

COEFF

MAX

NUMBER

MAX

NUMBER

-CH3    [aliphatic carbon]    

0.5473

13

1401

20

7413

 -CH2-   [aliphatic carbon]  

0.4911

18

1083

28

7051

=CH- or =C<  [olefinc carbon]  

0.3836

10

239

10

1847

Aromatic Carbon    

0.2940

24

1790

30

8792

-OH     [hydroxy, aromatic attach]    

-0.4802

3

193

4

611

 -O-   [oxygen, one aromatic attach]

-0.4664

3

203

5

1770

-C(=O)O  [ester, aromatic attach]    

-0.7121

 2

 88

 2

 414

 

 

TRAINING SET

 

VALIDATION SET

CORRECTION FACTOR DESCRIPTOR

COEFF

MAX

NUMBER

MAX

NUMBER

 Ring reaction ->  alkyloxy ortho to -OH

-0.2560

2

7

4

40

Conclusions:
Log Kow = 3.65 (estimated by QSAR)
Executive summary:

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

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data come 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:
-0.31
Remarks on result:
other: pH and temperature not reported
Remarks:
Experimental data

Temperature and pH not specified

Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of -0.31 is cited for ethanol.

Endpoint:
partition coefficient
Type of information:
experimental study
Remarks:
EPIsuite QSAR internal experimental database
Adequacy of study:
supporting study
Study period:
1995
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: EPIsuite QSAR internal experimental database
Justification for type of information:
Data come from EPIsuite QSAR internal experimental database. There is also a secondary source that support this result. Therefore it is considered as reliable, but with restrictions due to lack of details.
Principles of method if other than guideline:
No data.
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
2.64
Remarks on result:
other: pH and temperature not reported
Remarks:
experimental data
Details on results:
This result is supported by 1 secondary source:

2,32 (QSAR estimation KOWWIN v1.68)
Executive summary:

The EPISuite QSAR internal experimental database provides, as secondary source, some physico-chemical properties. A partition coefficient of 2.64 is cited for ethyl benzoate.

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data come 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:
1.37
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 1.37 is cited for vanillin.

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data come 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:
3.04
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 3.04 is cited for isoeugenol.

Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
other:
Justification for type of information:
The test item is a complex substance for which only a part of the composition has been clearly identified due to technical issues. The application of the standard methods is limited due to technical issues and limited knowledge of composition of the substance.
Indeed, GLP studies according to OECD 117 have been conducted on other substances belonging to the same group of substance (UVCB sub-type 3, where the source is biological and the process is refinement, such as : exudates, resinoids and concretes that are well-known to be very difficult to analytically assess). These studies showed that this method was not appropriate for such complex substances (the study lead to one peak or to a significant part of the substance with a log Kow < 0.3 while the substance was not soluble in water). In addition, % Area is not necessarily correlated to absolute concentration in the substance if UV detection is used. Therefore we cannot guarantee the repartition of the logPow in the composition of the substance and that the results obtained by HPLC/UV-DAD are representative of the whole substance.

Moreover, the physical state, the limited knowledge on the composition of the substance and the diverse nature of the constituents of the substance lead to technical issues to quantify the substance dissolved in water or in octanol media (GC or HPLC do not allow to detect the totality of the test item constituents). Then OCDE 107 and 123 are also considered as not appropriate.

Therefore conventional standard tests for partition coefficient endpoint intended for single substances are considered as not appropriate for such complex substances. That is why the test has been waived for the registered substance.

Description of key information

No range of logKow representative of the substance can be determined (neither with an experimental approach nor with an literarute data / estimation approach)

Key value for chemical safety assessment

Additional information

No study was conducted on the substance itself.

The test item is a complex substance for which only a part of the composition has been clearly identified due to technical issues. The application of the standard methods is limited due to technical issues and limited knowledge of composition of the substance.

Indeed, GLP studies according to OECD 117 have been conducted on other substances belonging to the same group of substance (UVCB sub-type 3, where the source is biological and the process is refinement, such as : exudates, resinoids and concretes that are well-known to be very difficult to analytically assess). These studies showed that this method was not appropriate for such complex substances (the study lead to one peak or to a significant part of the substance with a log Kow < 0.3 while the substance was not soluble in water). In addition, % Area is not necessarily correlated to absolute concentration in the substance if UV detection is used. Therefore we cannot guarantee the repartition of the logPow in the composition of the substance and that the results obtained by HPLC/UV-DAD are representative of the whole substance.

Moreover, the physical state, the limited knowledge on the composition of the substance and the diverse nature of the constituents of the substance lead to technical issues to quantify the substance dissolved in water or in octanol media (GC or HPLC do not allow to detect the totality of the test item constituents). Then OCDE 107 and 123 are also considered as not appropriate.

Therefore conventional standard tests for partition coefficient endpoint intended for single substances are considered as not appropriate for such complex substances. That is why the test has been waived for the registered substance.

Anyway, we considered the literature data and QSAR estimations on known constituents of the substance when possible.

Seven known constituents of the substance are ranging between -0.31 and 3.97 (peer reviewed literature data and QSAR) :

- coniferyl benzoate log Kowca. 3.65 (EPISuite- KowWIN v1.68),

- benzoic acid log Kow ca 1.87,

- vanillin logKow ca 1.37.

- benzyl benzoate logKow ca 3.97,

- ethanol logKow ca -0.31,

- ethyl benzoate log Kow ca. 2.64,

- isoeugenol log Kow ca. 3.04.

However, only a range of logKow on a limited part of the composition of the substance, not representative of the whole substance, can be provided using peer reviewed literature data and QSAR estimations.

Therefore it is considered that no range, representative of the whole substance, can be determined for this substance (neither with an experimental approach nor with an literature data / estimation approach).