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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
weight of evidence
Study period:
2014
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:
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:
weight of evidence
Study period:
2015
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:
1.1
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 1.10 is cited for benzyl alcohol.

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
weight of evidence
Study period:
2003
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:
3.97
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:
weight of evidence
Study period:
run on 2017-12-07
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:
SMILES : O=C(OCc(cccc1)c1)C=Cc(cccc2)c2
CAS: 103-41-3
Type:
log Pow
Partition coefficient:
4.06
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): 4.06

SMILES : O=C(OCc(cccc1)c1)C=Cc(cccc2)c2

CHEM   : 2-Propenoic acid, 3-phenyl-, phenylmethyl ester

MOL FOR: C16 H14 O2

MOL WT : 238.29

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

 

Frag

1

-CH3   [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

-C(=O)O  [ester, aliphatic attach]

-0.9505

-0.9505

Constante

 

Equation Constant

 

0.2290

Log Kow   =   4.0648

No Experimental Value Adjustment was made.

The molecular weight of the test substance is 238.29 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

 -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

-C(=O)O  [ester, aliphatic attach]    

-0.9505

3

113

6

1178

Conclusions:
Log Kow = 4.06 (estimated by QSAR)
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).

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018-02-13
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:
SMILES : CC(=CCCC(=CCCC(C)(C=C)O)C)C
CAS: 7212-44-4
Type:
log Pow
Partition coefficient:
5.68
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): 5.68

SMILES : OC(C=C)(CCC=C(CCC=C(C)C)C)C

CHEM   : 1,6,10 -Dodecatrien-3 -ol,3,7,11 -trimethyl-

MOL FOR: C15 H26 O1

MOL WT : 222.37

TYPE

NUM

LOG KOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

4

-CH3 (aliphatic carbon)

0.5473

2.1892

Frag

4

-CH2- (aliphatic carbon)

0.4911

1.9644

Frag

1

=CH2 (olefinic carbon)

0.5184

0.5184

Frag

5

=CH or =C< (olefinic carbon)

0.3836

1.9180

Frag

1

-OH (hydroxy, aliphatic attach)

-1.4086

-1.4086

Frag

1

-tert carbon (3 or more carbon attach)

0.2676

0.2676

Constante

 

Equation constant

 

0.229

Log Kow   =   5.6780

No Experimental Value Adjustment was made.

The molecular weight of the test substance is 222.37 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

 -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

-C(=O)O  [ester, aliphatic attach]    

-0.9505

3

113

6

1178

Conclusions:
Log Kow = 5.68 (estimated by QSAR)
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).

Endpoint:
partition coefficient
Type of information:
not specified
Remarks:
EPIsuite QSAR internal experimental database
Adequacy of study:
weight of evidence
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 comes 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
Type:
log Pow
Partition coefficient:
2.13
Remarks on result:
other: pH and temperature not reported
Remarks:
Experimental data
Details on results:
This result is supported by 1 secondary source:

2,07 (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 2.13 is cited for trans-cinnamic acid.

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
weight of evidence
Study period:
2015
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:
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.

Description of key information

Partition coefficient of known components of the substance ranging between 1.1 and 5.68.

Key value for chemical safety assessment

Additional information

No study was conducted on the substance itself.

The test item is a natural complex substance (NCS). It is a mixture of several constituents, but seven of them represent the identity of this substance and are used in the substance identity profile (SIP) and in the boundary composition (see point 1.2).

Therefore a Weight of Evidence approach was considered and the logP of these seven known constituents of the substance was gathered (literature data or QSAR estimations).

Literature provided data and QSAR estimations for 7 known constituents of the substance:

- trans-cinnamic acid log Kow ca 2.13,

- benzoic acid log Kow ca 1.87,

- vanillin logKow ca 1.37.

- benzyl benzoate logKow ca 3.97,

- benzyl cinnamate logKow ca 4.06 (EPISuite- KOWWIN v1.68 ),

- benzyl alcohol logKow ca 1.1,

- nerolidol logKow ca 5.68 (EPISuite- KOWWIN v1.68)

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