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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section" for QPRF containing methodology and domain evaluation details.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
The partition coefficient (log Kow) value for the test substance were estimated using the efficient partition algorithm (EPA) and associative neural network (ASNN) method of the ALOGPS v.2.1 program from the virtual computational chemistry laboratory. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
Type of method:
other: Efficient Partition Algorithm (EPA) and Associative Neural Network (ASNN)
Partition coefficient type:
other: QSAR
Key result
Type:
log Pow
Partition coefficient:
ca. 1.43 - ca. 6.74
Remarks on result:
other: predicted for the main constituents
Remarks:
(ALOGPS v.2.1)
Key result
Type:
log Pow
Partition coefficient:
ca. 4.27
Remarks on result:
other: weighted average Log Kow
Remarks:
(ALOGPS v.2.1)

Predicted value (model result):

The predicted Partition coefficient (Log Kow) values for the different constituents using the EPA and ASNN method were as follows:

Table 1: Log Kow predictions: EPA and ASNN method

Constituents/Carbon chain length*

Mean/adjusted conc

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

Log Kow

Log Kow * xi

C8

6

0.07263

1.43

0.103867204

C10

6

0.06317

2.71

0.171189997

C12

53.5

0.49835

3.8

1.893726254

C14

19

0.15869

4.93

0.78233584

C16

9

0.06813

5.74

0.391057057

C18

8

0.05537

6.67

0.369323983

C18'

10

0.06964

6.74

0.4693946

C18''

2

0.01402

6.26

0.087737599

 

 

 

Log Kow=

4.27

*Glycerol or MEA residues have not been considered for the QSAR prediction

Conclusions:
Using the efficient partition algorithm and associative neural networks based regression equations from ALOGPS V.2.1, the weighted average Partition coefficient (log Kow) value for test substance was predicted to be 4.27.
Executive summary:

The partition coefficient (log Kow) value for the test substance, C8-18 and C18-unsatd. MEA was predicted using the EPA and ASNN based regression equations from ALOGPS V.2.1. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter. Using the EPA and ASNN-based regression equations, the log Kow values for the individual constituents of the test substance ranged from 1.43 to 6.74. All constituents meet the E-indices, molecular weight and number of non-hydrogen atoms descriptor domain criteria. Further, given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average log Kow value was calculated as 4.27. Overall, considering either the individual log Kow predictions for the constituents or the weighted average values, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore, the log Kow predictions for the test substance using ALOGPS v.2.1 can be considered to be reliable with moderate confidence.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for QPRF containing methodology and domain evaluation details.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
The partition coefficient (log Kow) value for the test substance were estimated using the KOWWIN v.1.68. program in EPI SuiteTM v4.11. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
Type of method:
other: Fragment constant method
Partition coefficient type:
other: QSAR prediction
Key result
Type:
log Pow
Partition coefficient:
ca. 1.28 - ca. 6.19
Remarks on result:
other: predicted for the main constituents
Remarks:
KOWWIN v.1.68. EPI SuiteTM v4.11
Key result
Type:
log Pow
Partition coefficient:
ca. 3.71
Remarks on result:
other: weighted average Log Kow
Remarks:
KOWWIN v.1.68. EPI SuiteTM v4.11

Predicted value:

The predicted log Kow values for the different constituents using the fragment constant-based method were as follows:

Table 2: Log Kow predictions: Fragment constant-based method

Constituents/Carbon chain length*

Mean/ adjusted conc

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

Log Kow

Log Kow * xi

Domain evaluation

C8

6

0.07263

1.28

0.092732349

MW, Structural fragment (ID)

C10

6

0.06317

2.26

0.142763614

MW, Structural fragment (ID)

C12

53.5

0.49835

3.24

1.614650806

MW, Structural fragment (ID)

C14

19

0.15869

4.22

0.669666784

MW, Structural fragment (ID)

C16

9

0.06813

5.21

0.354949001

MW, Structural fragment (ID)

C18

8

0.05537

6.19

0.342745945

MW, Structural fragment (ID)

C18'

10

0.06964

5.97

0.415769401

MW, Structural fragment (ID)

C18''

2

0.01402

5.76

0.080729804

MW, Structural fragment (ID)

Log Kow =

3.71401

 

*Glycerol or MEA residues have not been considered for the QSAR prediction

Log Kow prediction results:

                 Log Kow(version 1.69 estimate): 1.28

 

SMILES : CCCCCCCC(=O)NCCO

CHEM  :

MOL FOR: C10 H21 N1 O2

MOL WT : 187.28

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 8 | -CH2-  [aliphatic carbon]               | 0.4911 | 3.9288

 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086

 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962

 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  =  1.2767

 

 

                 Log Kow(version 1.69 estimate): 2.26

 

SMILES : CCCCCCCCCC(=O)NCCO

CHEM  :

MOL FOR: C12 H25 N1 O2

MOL WT : 215.34

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 10 | -CH2-  [aliphatic carbon]               | 0.4911 | 4.9110

 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086

 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962

 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  =  2.2589

 

 

                 Log Kow(version 1.69 estimate): 3.24

 

SMILES : CCCCCCCCCCCC(=O)NCCO

CHEM  :

MOL FOR: C14 H29 N1 O2

MOL WT : 243.39

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 12 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.8932

 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086

 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962

 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  =  3.2411

 

 

                 Log Kow(version 1.69 estimate): 4.22

 

SMILES : CCCCCCCCCCCCCC(=O)NCCO

CHEM  :

MOL FOR: C16 H33 N1 O2

MOL WT : 271.45

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 14 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.8754

 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086

 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962

 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  =  4.2233

 

 

 

                 Log Kow(version 1.69 estimate): 5.21

 

SMILES : CCCCCCCCCCCCCCCC(=O)NCCO

CHEM  :

MOL FOR: C18 H37 N1 O2

MOL WT : 299.50

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 16 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.8576

 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086

 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962

 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  =  5.2055

 

 

                 Log Kow(version 1.69 estimate): 6.19

 

SMILES : CCCCCCCCCCCCCCCCCC(=O)NCCO

CHEM  :

MOL FOR: C20 H41 N1 O2

MOL WT : 327.56

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 18 | -CH2-  [aliphatic carbon]               | 0.4911 | 8.8398

 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086

 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962

 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  =  6.1877

 

 

                 Log Kow(version 1.69 estimate): 5.97

 

SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCCO

CHEM  :

MOL FOR: C20 H39 N1 O2

MOL WT : 325.54

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 16 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.8576

 Frag | 2 | =CH- or =C< [olefinc carbon]            | 0.3836 | 0.7672

 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086

 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962

 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  =  5.9727

 

 

                 Log Kow(version 1.69 estimate): 5.76

 

SMILES : CCCCCC=CCC=CCCCCCCCC(=O)NCCO

CHEM  :

MOL FOR: C20 H37 N1 O2

MOL WT : 323.52

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 14 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.8754

 Frag | 4 | =CH- or =C< [olefinc carbon]            | 0.3836 | 1.5344

 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086

 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962

 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  =  5.7577

Conclusions:
Using the fragment constant method, of KOWWIN V.1.68 program of EPI SuiteTM, the weighted average partition coefficient (log Kow) value for test substance was predicted to be 3.71.
Executive summary:

The partition coefficient (log Kow) value for the test substance, C8-18 and C18-unsatd. MEA was predicted using the fragment constant method, of KOWWIN V.1.68 program. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter. Using the fragment constant method, the log Kow values for the individual constituents of the test substance ranged from 1.28 to 6.19. All constituents meet the molecular weight and structural fragment descriptor domain criteria. Given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average log Kow value was calculated as 3.71. Overall, considering either the individual log Kow predictions for the constituents or the weighted average values, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore, the log Kow predictions for the test substance using KOWWIN v1.69 can be considered to be reliable with moderate confidence.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for QPRF containing methodology and domain evaluation details.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
The partition coefficient (log Kow) value for the test substance were estimated using the group contributions methodology of Molinspiration (miLogP2.2 - November 2005). Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
Type of method:
other: Group contributions
Partition coefficient type:
other: QSAR prediction
Key result
Type:
log Pow
Partition coefficient:
ca. 2.25 - ca. 7.3
Remarks on result:
other: predicted for the main constituents
Remarks:
Molinspiration (miLogP2.2)
Key result
Type:
log Pow
Partition coefficient:
ca. 4.73
Remarks on result:
other: weighted average Log Kow
Remarks:
Molinspiration (miLogP2.2)

Predicted value:

Using the group contribution method of molinspiration model, the partition coefficient (Log Kow) values for the different constituents were predicted as follows:

Table 1: Log Kow predictions: Group contribution method

Constituents/Carbon chain length*

Mean/adjusted conc

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

Log Kow

Log Kow * xi

C8

6

0.07263

2.25

1.63E-01

C10

6

0.06317

3.26

2.06E-01

C12

53.5

0.49835

4.27

2.13E+00

C14

19

0.15869

5.28

8.38E-01

C16

9

0.06813

6.29

4.29E-01

C18

8

0.05537

7.3

4.04E-01

C18'

10

0.06964

6.81

4.74E-01

C18''

2

0.01402

6.09

8.54E-02

 

 

 

Log Kow=

4.73

*Glycerol or MEA residues have not been considered for the QSAR prediction

Conclusions:
Using the group contribution method, of molinspiration (miLogP 2.2), the weighted average partition coefficient (log Kow) value for test substance was predicted to be 4.73.
Executive summary:

The partition coefficient (log Kow) value for the test substance, C8-18 and C18-unsatd. MEA was predicted using the group contribution method, of Molinspiration (miLogP 2.2) program. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter. Using the group contribution method, the log Kow values for the individual constituents of the test substance ranged from 2.25 to 7.3. All constituents meet the molecular weight and log Kow descriptor domain criteria. Given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average log Kow value was calculated as 4.73. Overall, considering either the individual log Kow predictions for the constituents or the weighted average values, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore, the log Kow predictions for the test substance using Molinspiration (miLogP 2.2), can be considered to be reliable with moderate confidence.

Description of key information

Weighted average partition coefficient values were modelled using the fragment constant method of the KOWWIN V.1.68 program of EPI Suite, the group contribution method of Molinspiration (miLogP 2.2) and the efficient partition algorithm and associative neural network-based regression equations from ALOGPS V.2.1. 

Key value for chemical safety assessment

Log Kow (Log Pow):
4.24
at the temperature of:
20 °C

Additional information

Using the fragment constant method of the KOWWIN V.1.68 program of EPI Suite, the weighted average partition coefficient (log Kow) value for test substance was predicted to be 3.71. According to the group contribution method of Molinspiration (miLogP 2.2), the weighted average log Kow was 4.73. According to the efficient partition algorithm and associative neural network-based regression equations from ALOGPS V.2.1, the weighted average log Kow was 4.27.

The average value of 4.24 was retained for risk assessment purposes.