Registration Dossier

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

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. 1.6 - ca. 7.66
Remarks on result:
other: predicted for the main constituents
Remarks:
Molinspiration (miLogP2.2)
Key result
Type:
log Pow
Partition coefficient:
ca. 5.07
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-based method

Constituents/Carbon chain length*

Mean/adjusted conc

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

Log Kow

Log Kow * xi

C6

3.75

0.05090

1.6

8.14E-02

C8

3.75

0.04380

2.61

1.14E-01

C10

5.5

0.05639

3.62

2.04E-01

C12

50

0.45675

4.63

2.11E+00

C14

17.5

0.14415

5.64

8.13E-01

C16

10

0.07500

6.65

4.99E-01

C18

8

0.05507

7.66

4.22E-01

C18'

12

0.08310

7.17

5.96E-01

C18''

5

0.03483

6.45

2.25E-01

 

 

 

Log Kow=

5.07

*Glycerol or DEA 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 5.07.
Executive summary:

The partition coefficient (log Kow) value for the test substance, C8-18 and C18-unsatd. MIPA 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 1.66 to 7.66. 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 5.07. 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.

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. 0.71 - ca. 6.61
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. 4.13
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 equation 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

C6

3.75

0.05090

0.71

0.036243042

MW, Structural fragment (ID)

C8

3.75

0.04380

1.69

0.074217603

MW, Structural fragment (ID)

C10

5.5

0.05639

2.68

0.150919034

MW, Structural fragment (ID)

C12

50

0.45675

3.66

1.671110673

MW, Structural fragment (ID)

C14

17.5

0.14415

4.64

0.669006717

MW, Structural fragment (ID)

C16

10

0.07500

5.62

0.42174253

MW, Structural fragment (ID)

C18

8

0.05507

6.61

0.363781655

MW, Structural fragment (ID)

C18'

12

0.08310

6.39

0.531035889

MW, Structural fragment (ID)

C18''

5

0.03483

6.18

0.215100117

MW, Structural fragment (ID)

Log Kow=

4.1332

 

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

Log Kow prediction results:

                 Log Kow(version 1.69 estimate): 0.71

 

SMILES : O=C(NCC(O)C)CCCCC

CHEM  :

MOL FOR: C9 H19 N1 O2

MOL WT : 173.26

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946

 Frag | 5 | -CH2-  [aliphatic carbon]               | 0.4911 | 2.4555

 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614

 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  =  0.7121

 

 

                 Log Kow(version 1.69 estimate): 1.69

 

SMILES : O=C(NCC(O)C)CCCCCCC

CHEM  :

MOL FOR: C11 H23 N1 O2

MOL WT : 201.31

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946

 Frag | 7 | -CH2-  [aliphatic carbon]               | 0.4911 | 3.4377

 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614

 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  =  1.6943

 

 

                 Log Kow(version 1.69 estimate): 2.68

 

SMILES : O=C(NCC(O)C)CCCCCCCCC

CHEM  :

MOL FOR: C13 H27 N1 O2

MOL WT : 229.37

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946

 Frag | 9 | -CH2-  [aliphatic carbon]               | 0.4911 | 4.4199

 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614

 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  =  2.6765

 

 

                 Log Kow(version 1.69 estimate): 3.66

 

SMILES : O=C(NCC(O)C)CCCCCCCCCCC

CHEM  :

MOL FOR: C15 H31 N1 O2

MOL WT : 257.42

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946

 Frag | 11 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.4021

 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614

 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  =  3.6587

 

 

                 Log Kow(version 1.69 estimate): 4.64

 

SMILES : O=C(NCC(O)C)CCCCCCCCCCCCC

CHEM  :

MOL FOR: C17 H35 N1 O2

MOL WT : 285.47

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946

 Frag | 13 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.3843

 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614

 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  =  4.6409

 

 

                 Log Kow(version 1.69 estimate): 5.62

 

SMILES : O=C(NCC(O)C)CCCCCCCCCCCCCCC

CHEM  :

MOL FOR: C19 H39 N1 O2

MOL WT : 313.53

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946

 Frag | 15 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.3665

 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614

 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  =  5.6231

 

 

                 Log Kow(version 1.69 estimate): 6.61

 

SMILES : O=C(NCC(O)C)CCCCCCCCCCCCCCCCC

CHEM  :

MOL FOR: C21 H43 N1 O2

MOL WT : 341.58

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946

 Frag | 17 | -CH2-  [aliphatic carbon]               | 0.4911 | 8.3487

 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614

 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  =  6.6053

 

 

                 Log Kow(version 1.69 estimate): 6.53

 

SMILES : O=C(NCC(O)C)CCCCCCCCCCCCCCC(C)C

CHEM  :

MOL FOR: C21 H43 N1 O2

MOL WT : 341.58

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 3 | -CH3   [aliphatic carbon]               | 0.5473 | 1.6419

 Frag | 15 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.3665

 Frag | 2 | -CH    [aliphatic carbon]               | 0.3614 | 0.7228

 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  =  6.5318

 

 

                 Log Kow(version 1.69 estimate): 6.39

 

SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCC(O)C

CHEM  :

MOL FOR: C21 H41 N1 O2

MOL WT : 339.57

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946

 Frag | 15 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.3665

 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614

 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  =  6.3903

 

 

                 Log Kow(version 1.69 estimate): 6.18

 

SMILES : CCCCCC=CCC=CCCCCCCCC(=O)NCC(O)C

CHEM  :

MOL FOR: C21 H39 N1 O2

MOL WT : 337.55

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946

 Frag | 13 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.3843

 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614

 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  =  6.1753

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 4.13.
Executive summary:

The partition coefficient (log Kow) value for the test substance, C8-18 and C18-unsatd. MIPA 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 0.71 to 6.61. 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 4.13. 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 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. 1.27 - ca. 6.85
Remarks on result:
other: predicted for the main constituents
Remarks:
(ALOGPS v.2.1)
Key result
Type:
log Pow
Partition coefficient:
ca. 4.53
Remarks on result:
other: weighted average Log Kow
Remarks:
(ALOGPS v.2.1)

Predicted value:

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

Table 1: Log Kow predictions: EPA and ASNN based method

Constituents/Carbon chain length*

Mean/adjusted conc

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

Log Kow

Log Kow * xi

C6

3.75

0.05090

1.27

0.06463792

C8

3.75

0.04380

1.93

0.084542273

C10

5.5

0.05639

3.13

0.176490408

C12

50

0.45675

4.15

1.895511874

C14

17.5

0.14415

4.96

0.715006425

C16

10

0.07500

5.74

0.430510238

C18

8

0.05507

6.75

0.371750892

C18'

12

0.08310

6.85

0.569237099

C18''

5

0.03483

6.38

0.222230296

 

 

 

Log Kow=

4.53

*Glycerol or MIPA 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 4.53.
Executive summary:

The partition coefficient (log Kow) value for the test substance, C8-18 and C18-unsatd. MIPA, 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 1.27 to 6.85. 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 4.53. 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.

Description of key information

Weighted average partition coefficient values for the substance 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):
4.58

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 4.13.

According to the group contribution method of Molinspiration (miLogP 2.2), the weighted average log Kow was 5.07.

According to the efficient partition algorithm and associative neural network-based regression equations from ALOGPS V.2.1, the weighted average log Kow was 4.53.

An average of the three modelled values, i.e. 4.58, has been considered further for risk assessment.