Benzoin Sumatra resinoid

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

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 for cross-reference:

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.

Reference 2

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 for cross-reference:

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.

Reference 3

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

run on 2018

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 for cross-reference:

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).

Reference 4

Endpoint:

partition coefficient

Type of information:

experimental study

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

Type:

log Pow

Partition coefficient:

4.45

Remarks on result:

other: pH and temperature not reported

Remarks:

experimental data

Details on results:

This result is supported by 1 secondary source:

4,83 (est KOWWIN v1.68)

Executive summary:

The EPISuite QSAR internal experimental database provides, as secondary source, some physico-chemical properties. A partition coefficient of 4.45 is cited for cinnamyl cinnamate.

Reference 5

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 for cross-reference:

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.

Reference 6

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

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.

Reference 7

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 for cross-reference:

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.

Reference 8

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 for cross-reference:

reference to other study

Principles of method if other than guideline:

No data.

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

1.9

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 1.90 is cited for cinnamaldehyde.

Reference 9

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 for cross-reference:

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.

Reference 10

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)

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.

Nine known constituents of the substance (covering about 30 -50% of the composition of the substance ) are ranging between -0.31 and 4.45 (peer reviewed literature data and QSAR) :

- trans-cinnamic acid log Kow ca 2.13,

- benzoic acid log Kow ca 1.87,

- cinnamyl cinnamate logKow ca 4.45,

- vanillin logKow ca 1.37.

- benzyl benzoate logKow ca 3.97,

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

- ethanol logKow ca -0.31,

- isoeugenol log Kow ca 3.04,

- cinnamaldehyde log Kow ca 1.90,

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).