Lavender, Lavandula hybrida, ext.

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 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 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:

3.93

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.

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 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 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:

2.74

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 2.74 is cited for cineole.

Reference 3

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 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 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:

3.26

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 3.26 is cited for 4 -terpineol

Reference 4

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 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 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:

2.38

temperature and pH not specified

Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of 2.38 is cited for camphor.

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 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 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:

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.

Reference 6

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 comes from a publication, which is cited in a peer reviewed database 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:

1.39

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 1.39 is cited for coumarin.

Reference 7

Endpoint:

partition coefficient

Data waiving:

study technically not feasible

Justification for data waiving:

other:

Justification for type of information:

The substance is a complex mixture, which contain a large number of constituents with different solubility (often low solubility) and volatility. In addition, the composition of this complex substance is mostly unknown and its physical state leads to further difficulties for physico-chemical testing: It is described as dark green/brown very viscous pasty liquid. Standard tests for partition coefficient endpoint are intended for single substances and are not appropriate for such complex substances.
A feasibility study has been conducted on other natural complex substances in order to determine the more suitable standard method to determine the partition coefficient range of the test item. The two first approaches, based on the application of the OECD 117 method, were not applicable due to the very low response of the test item with the HPLC detectors tested (Diode Array Detector and Mass Spectrometry). The third strategy based on the application of the OECD 123 method and the quantification of the test item in both octanol and water phases by a GC-FID analytical method did not allow to detect the totality of the test item constituents.
Finally the application of the conventional Log Pow determination methods is limited due to the limited knowledge of composition of the test item.

Reference 8

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

1999

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Justification for type of information:

Octanol-water partition coefficients for 57 terpenoids were measured using a RP-HPLC method. The result was compared with calculated data.

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

yes

Remarks:

no certificate of analysis of the test substance

Principles of method if other than guideline:

Not applicable

GLP compliance:

not specified

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

3.01

Temp.:

37 °C

pH:

7.2

Remarks on result:

other: standard error: 0.05

Details on results:

- Experimental log Kow (RP-HPLC) = 3.01 (S.E.: 0.05)
This value is supported by other data reported in the publication:
- Calculated log Kow = 2.71 (fragment method), 2.85 (atom /fragment contribution method) and 2.42 (atomistic method)

None

Conclusions:

The partition coefficient, log Kow, of borneol was determined to be 3.01 (S.E. = 0.05) at 37 °C.

Executive summary:

A study was conducted to determine the partition coefficient of borneol by the Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline 117.

 

Under the test conditions, the partition coefficient, log Kow, of borneol was determined to be 3.01 (S.E. = 0.05) at 37 °C.

This value is supported by other data reported in the publication: Calculated log Kow = 2.71 (fragment method), 2.85 (atom /fragment contribution method) and 2.42 (atomistic method)

Reference 9

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

run on 2017-07-11

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: CC1=CCC(CC1)C(C)(CCC=C(C)C)O

Type:

log Pow

Partition coefficient:

5.63

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	4	-CH3   [aliphatic carbon]	0.5473	2.1892
Frag	5	-CH2-  [aliphatic carbon]	0.4911	2.4555
Frag	1	-CH [aliphatic carbon]	0.3614	0.3614
Frag	4	=CH- or =C< [olefinic carbon]	0.5184	1.5344
Frag	1	-OH [hydroxy, aliphatic attach]	0.3836	-1.4086
Frag	1	-tert Carbon [3 or more carbon attach]	0.2676	0.2676
Const		Equation Constant		0.2290
			Log Kow =	5.6285

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
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
-OH [hydroxy, aliphatic attach]	0.5184	6	187	9	1525
=CH- or =C< [olefinic carbon]	0.3836	10	239	10	1847
-CH [aliphatic carbon]	-1.4086	16	460	23	3864
-tert Carbon [3 or more carbon attach]	02676	4	130	8	1381

Conclusions:

Log Kow = 5.63 (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).

The calculated result is log Kow = 5.63, with a standard deviation provided by the model of 0.48.

Reference 10

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

run on 2017-07-11

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: O=C/2Oc1cc(OC)ccc1\C=C\2

Type:

log Pow

Partition coefficient:

1.594

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.

TYP	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	-CH3   [aliphatic carbon]	0.5473	0.5473
Frag	2	=CH- or =C< [olefinic carbon]	0.3836	0.7672
Frag	6	Aromatic carbon	0.2940	1.7640
Frag	1	-O- [oxygen, one aromatic attach]	-0.4664	-0.4664
Frag	1	-C(=O)O [ester, aliphatic attach]	-0.9505	-0.9505
Frag	1	cyclic ester [olefinic type] correction	-0.2969	-0.2969
Const		Equation Constant		0.2290
			Log Kow =	1.5937

No Experimental Value Adjustment was made.

The molecular weight of the test substance is 176.17 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
=CH- or =C< [olefinic carbon]	0.3836	10	239	10	1847
Aromatic carbon	0.2940	24	17.90	30	8792
-O- [oxygen, one aromatic attach]	-0.4664	3	203	5	1770
-C(=O)O [ester, aliphatic attach]	-0.9505	3	113	6	1178
cyclic ester [olefinic type] correction	-0.2969	2	4	2	23

Conclusions:

Log Kow = 1.59 (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).

The calculated result is log Kow = 1.59, with a standard deviation provided by the model of 0.48.

Reference 11

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

run on 2017-07-11

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:CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C

Type:

log Pow

Partition coefficient:

4.77

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	4	-CH3   [aliphatic carbon]	0.5473	2.1892
Frag	4	-CH2-  [aliphatic carbon]	0.4911	1.9644
Frag	4	-CH [aliphatic carbon]	0.3614	1.4456
Frag	2	=CH- or =C< [olefinic carbon]	0.3836	0.7672
Frag	1	-OH [hydroxy, aliphatic attach]	-1.4086	1.4086
Frag	1	-tert Carbon [3 or more carbon attach]	0.2676	0.2676
Factor	2	Fused aliphatic ring unit correction	-34.21	-0.6842
Const		Equation Constant		0.2290
			Log Kow =	4.7702

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
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
-OH [hydroxy, aliphatic attach]	-1.4086	6	187	9	1525
=CH- or =C< [olefinic carbon]	0.3836	10	239	10	1847
-CH [aliphatic carbon]	0.3614	16	460	23	3864
-tert Carbon [3 or more carbon attach]	02676	4	130	8	1381
Fused aliphatic ring unit correction	-0.3421	8	41	8	684

Conclusions:

Log Kow = 4.77 (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).

The calculated result is log Kow = 4.77, with a standard deviation provided by the model of 0.48.

Reference 12

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

run on 2017-07-11

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:CC1=CCCC(=C)C2CC(C2CC1)(C)C

Type:

log Pow

Partition coefficient:

6.3

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	5	-CH2-  [aliphatic carbon]	0.4911	2.4555
Frag	2	-CH [aliphatic carbon]	0.3614	0.7228
Frag	1	=CH2 [olefinic carbon]	0.5184	0.5184
Frag	3	=CH- or =C< [olefinic carbon]	0.3836	1.1508
Frag	1	-tert Carbon [3 or more carbon attach]	0.2676	0.2676
Factor	2	Fused aliphatic ring unit correction	-34.21	-0.6842
Const		Equation Constant		0.2290
			Log Kow =	6.3018

No Experimental Value Adjustment was made.

The molecular weight of the test substance 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
=CH2 [olefinic carbon]	0.5184	2	50	4	235
=CH- or =C< [olefinic carbon]	0.3836	10	239	10	1847
-CH [aliphatic carbon]	0.3614	16	460	23	3864
-tert Carbon [3 or more carbon attach]	02676	4	130	8	1381
Fused aliphatic ring unit correction	-0.3421	8	41	8	684

Conclusions:

Log Kow = 6.3 (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).

The calculated result is log Kow = 6.3, with a standard deviation provided by the model of 0.48.

Description of key information

No range of logKow representative of the test item can be determined (neither with an experimental approach nor with an estimation approach)

Additional information

The application of the standards Log Pow determination methods is limited due to the limited knowledge of composition of the test item and considering that only a limited part of the substance can be detected and quantifiable using the conventional methods of analysis.

For that reason, performing the test would lead to the determination of a limited part of the substance and would be not representative of the substance. Therefore the test, which cannot provide information on the whole substance, was considered as not feasible and the endpoint was waived.

However, literature values or calculated estimations were provided on known constituents of the substance. The logKow of these known constituents are between 1.39 and 6.3.

This range represent a limited part of the composition of the substance (<65%) and is not representative of the substance. Therefore this range has to be consider with caution.