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Partition coefficient

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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:
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).

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:
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).

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:
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).

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:
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.

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:
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.

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.
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:
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).

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:
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)

Key value for chemical safety assessment

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).