Spilanthes acmella, ext.

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

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 values obtained on known constituents of the substance are not experimental results, 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 constituents of the substance are fully characterised towards the applicability domain.

Reason / purpose for cross-reference:

reference to other study

Principles of method if other than guideline:

QSAR estimation

Specific details on test material used for the study:

Input:
SMILE notation: CC1(C)CC2C1CCC3(C)OC3CCC2=C

Partition coefficient:

4.91

Remarks on result:

other: Temperature and pH not provided (QSAR estimation)

Temperature and pH values are not considered in this model.

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

No Experimental Value Adjustment was made.

The molecular weight of the constituent is 220.36 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), such as:

					Trainig Set		Validation Set
TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE	Max	Number	Max	Number
Frag	3	-CH3   [aliphatic carbon]	0.5473	1.6419	13	1401	20	7413
Frag	5	-CH2-  [aliphatic carbon]	0.4911	2.4555	18	1083	28	7051
Frag	3	-CH    [aliphatic carbon]	0.3614	1.0842	16	460	23	3864
Frag	1	=CH2   [olefinic carbon]	0.5184	0.5184	2	50	4	235
Frag	1	=CH- or =C< [olefinc carbon]	0.3836	0.3836	10	239	10	1847
Frag	1	-O-    [oxygen, aliphatic attach]	-1.2566	-1.2566	5	108	12	1235
Frag	2	-tert Carbon [3 or more carbon attach	0.2676	0.5352	4	130	8	1381
Factor	2	Fused aliphatic ring unit correction	-0.3421	-0.6842	8	41	8	684
Const		Equation Constant		0.2290

Conclusions:

The log Kow for the test substance is estimated to be 4.91

Executive summary:

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

Reference 2

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 values obtained on known constituents of the substance are not experimental results, 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 constituents of the substance are fully characterised towards the applicability domain.

Reason / purpose for cross-reference:

reference to other study

Principles of method if other than guideline:

QSAR estimation

Specific details on test material used for the study:

Input:
SMILE notation: C=C2CCC=C(C)CC[C@@H]1[C@@H]2CC1(C)C
CAS: 87-44-5

Partition coefficient:

6.302

Remarks on result:

other: Temperature and pH not provided (QSAR estimation)

Temperature and pH values are not considered in this model.

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

No Experimental Value Adjustment was made.

The molecular weight of the constituent 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), such as:

					Trainig Set		Validation Set
TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE	Max	Number	Max	Number
Frag	3	-CH3   [aliphatic carbon]	0.5473	1.6419	13	1401	20	7413
Frag	5	-CH2-  [aliphatic carbon]	0.4911	2.4555	18	1083	28	7051
Frag	2	-CH    [aliphatic carbon]	0.3614	0.7228	16	460	23	3864
Frag	1	=CH2   [olefinic carbon]	0.5184	0.5184	2	50	4	235
Frag	3	=CH- or =C< [olefinc carbon]	0.3836	1.1508	10	239	10	1847
Frag	1	-tert Carbon [3 or more carbon attach]	0.2676	0.2676	4	130	8	1381
Factor	2	Fused aliphatic ring unit correction	-0.3421	-0.6842	8	41	8	684
Const		Equation Constant		0.2290

Conclusions:

The log Kow for the test substance is estimated to be 6.30

Executive summary:

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

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 values obtained on known constituents of the substance are not experimental results, 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 constituents of the substance are fully characterised towards the applicability domain.

Reason / purpose for cross-reference:

reference to other study

Principles of method if other than guideline:

QSAR estimation

Specific details on test material used for the study:

Input:
SMILE notation: CC=CC=CCCC=CC(O)=NCC(C)CC

Partition coefficient:

6.06

Remarks on result:

other: Temperature and pH not provided (QSAR estimation)

Temperature and pH values are not considered in this model.

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

No Experimental Value Adjustment was made.

The molecular weight of the constituent is 235.37 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), such as:

					Trainig Set		Validation Set
TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE	Max	Number	Max	Number
Frag	3	-CH3   [aliphatic carbon]	0.5473	1.6419	13	1401	20	7413
Frag	4	-CH2-  [aliphatic carbon]	0.4911	1.9644	18	1083	28	7051
Frag	1	-CH    [aliphatic carbon]	0.3614	0.3614	16	460	23	3864
Frag	1	C    [aliphatic carbon - No H, not tert]	0.9723	0.9723	3	242	11	1361
Frag	6	=CH- or =C< [olefinc carbon]	0.3836	2.3016	10	239	10	1847
Frag	1	-OH    [hydroxy, aliphatic attach]	-1.4086	-1.4086	2	6	2	92
Frag	1	-N=C    [aliphatic attach]	-0.0010	-0.0010	2	166	3	909
Const		Equation Constant		0.2290

Conclusions:

The log Kow for the test substance is estimated to be 6.06

Executive summary:

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

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:

7.05

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 7.05 is cited for linoleic acid.

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:

7.17

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 7.17 is cited for palmitic acid.

Reference 6

Endpoint:

partition coefficient

Data waiving:

study technically not feasible

Justification for data waiving:

other:

Justification for type of information:

JUSTIFICATION FOR DATA WAIVING :

The substance is a complex mixture only partially known and its physical state leads to difficulties for physico-chemical testing: It is described as a viscous liquid.

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 show that this method is 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 is 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 and the limited knowledge on the composition of such substances lead to technical issues to quantify the substance dissolved in water or in octanol media (HPLC or GC/FID do not allow to detect the totality of the test item constituents). Then OCDE 107 and 123 are also considered as not appropriate.

Finally 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.

Reference 7

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 values obtained on known constituents of the substance are not experimental results, 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 constituents of the substance are fully characterised towards the applicability domain.

Reason / purpose for cross-reference:

reference to other study

Principles of method if other than guideline:

QSAR estimation

Specific details on test material used for the study:

Input: SMILE notation: CCCCCCCCCCCCCC=C

Partition coefficient:

7.57

Remarks on result:

other: Temperature and pH not provided (QSAR estimation)

Temperature and pH values are not considered in this model.

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

No Experimental Value Adjustment was made.

The molecular weight of the constituent is 210.41 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), such as:

					Trainig Set		Validation Set
TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE	Max	Number	Max	Number
Frag	1	-CH3   [aliphatic carbon]	0.5473	0.5473	13	1401	20	7413
Frag	12	-CH2-  [aliphatic carbon]	0.4911	5.8932	18	1083	28	7051
Frag	1	=CH2   [olefinic carbon]	0.5184	0.5184	2	50	4	235
Frag	1	=CH- or =C< [olefinc carbon]	0.3836	0.3836	10	239	10	1847
Const		Equation Constant		0.2290

Conclusions:

The log Kow for the test substance is estimated to be 7.57

Executive summary:

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

Reference 8

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 values obtained on known constituents of the substance are not experimental results, 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 constituents of the substance are fully characterised towards the applicability domain.

Reason / purpose for cross-reference:

reference to other study

Principles of method if other than guideline:

QSAR estimation

Specific details on test material used for the study:

Input:
SMILE notation: CC=CC=CCCC=CC(=O)NCC(C)C
CAS: 25394-57-4

Partition coefficient:

3.99

Remarks on result:

other: Temperature and pH not provided (QSAR estimation)

Temperature and pH values are not considered in this model.

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

No Experimental Value Adjustment was made.

The molecular weight of the constituent is 221.35 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), such as:

					Trainig Set		Validation Set
TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE	Max	Number	Max	Number
Frag	3	-CH3   [aliphatic carbon]	0.5473	1.6419	13	1401	20	7413
Frag	3	-CH2-  [aliphatic carbon]	0.4911	1.4733	18	1083	28	7051
Frag	1	-CH    [aliphatic carbon]	0.3614	0.3614	16	460	23	3864
Frag	6	=CH- or =C< [olefinc carbon]	0.3836	2.3016	10	239	10	1847
Frag	1	-NH-   [aliphatic attach]	-1.4962	-1.4962	4	416	5	2371
Frag	1	-C(=O)N [aliphatic attach]	-0.5236	-0.5236	4	342	5	2122
Const		Equation Constant		0.2290

Conclusions:

The log Kow for the test substance is estimated to be 3.99.

Executive summary:

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

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

The substance is a complex mixture, which contains constituents which are mostly unkown and its physical state leads to difficulties for physico-chemical testing: It is described as a dark yellow viscous liquid.

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 show that this method is 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 is 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 and the limited knowledge on the composition of such substances lead to technical issues to quantify the substance dissolved in water or in octanol media (HPLC or GC/FID do not allow to detect the totality of the test item constituents). Then OCDE 107 and 123 are also considered as not appropriate.

Finally 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.

In additioncalculated values were provided on known constituents of the substance. However, only a range of logKow on a limited part of the composition of the substance can be calculated using QSAR estimations.Therefore it is considered that no range logKow representative of the whole test item can be determined (neither with an experimental approach nor with an estimation approach).