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Partition coefficient

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Reference
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 and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
See below under 'overall remarks' for applicability domain
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
Key result
Type:
log Pow
Partition coefficient:
ca. 2.65
Temp.:
25 °C
Remarks on result:
other: Weighted average partition coefficient estimation using KOWWIN v1.68

Full test results:

Chemical names SMILES Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) log Kow log Kow*xi Daomain evaluation
C6 Amide CCCCCC(=O)N(CCO)CCO 0.077643158 -0.0616 -0.004782819 ID (Molecular weight and molecular fragments)
C8 Amide CCCCCCCC(=O)N(CCO)CCO 0.062045709 0.9206 0.05711928 ID (Molecular weight and molecular fragments)
C10 Amide CCCCCCCCCC(=O)N(CCO)CCO 0.434091466 1.9028 0.825989241 ID (Molecular weight and molecular fragments)
C12 Amide CCCCCCCCCCCC(=O)N(CCO)CCO 0.191481661 2.8856 0.552539481 ID (Molecular weight and molecular fragments)
C14 Amide CCCCCCCCCCCCCC(=O)N(CCO)CCO 0.01830673 3.8672 0.070795785 ID (Molecular weight and molecular fragments)
C16 Amide CCCCCCCCCCCCCCCC(=O)N(CCO)CCO 0.072824392 4.8494 0.353154605 ID (Molecular weight and molecular fragments)
C18 Amide CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO 0.016696718 5.8316 0.097368579 ID (Molecular weight and molecular fragments)
C18:1 Amide CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO 0.035432682 5.6166 0.199011204 ID (Molecular weight and molecular fragments)
C18:2 Amide CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO 0.091477484 5.4016 0.49412478 ID (Molecular weight and molecular fragments)
2.65

ID - In Domain, OD- Out Domain

Kow
       
                 Log Kow(version 1.68 estimate): -0.06      
       
SMILES : CCCCCC(=O)N(CCO)CCO      
CHEM  :  Domain evaluation    
MOL FOR: C10 H21 N1 O3    MW (Training set) MW (Validation)
MOL WT : 203.28 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473 ID 13 20
 Frag | 8 | -CH2-  [aliphatic carbon]               | 0.4911 | 3.9288 ID 18 28
 Frag | 2 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -2.8172 ID 6 9
 Frag | 1 | -N<    [aliphatic attach]               |-1.8323 | -1.8323 ID 4 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064 ID 1 1
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  = -0.0616      
       
       
       
       
                 Log Kow(version 1.68 estimate): 0.92      
       
SMILES : CCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C12 H25 N1 O3    MW (Training set) MW (Validation)
MOL WT : 231.34 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473 ID 13 20
 Frag | 10 | -CH2-  [aliphatic carbon]               | 0.4911 | 4.9110 ID 18 28
 Frag | 2 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -2.8172 ID 6 9
 Frag | 1 | -N<    [aliphatic attach]               |-1.8323 | -1.8323 ID 4 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064 ID 1 1
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  0.9206      
       
       
       
                 Log Kow(version 1.68 estimate): 1.90      
       
SMILES : CCCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C14 H29 N1 O3    MW (Training set) MW (Validation)
MOL WT : 259.39 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473 ID 13 20
 Frag | 12 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.8932 ID 18 28
 Frag | 2 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -2.8172 ID 6 9
 Frag | 1 | -N<    [aliphatic attach]               |-1.8323 | -1.8323 ID 4 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064 ID 1 1
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  1.9028      
       
       
       
       
                 Log Kow(version 1.68 estimate): 2.89      
       
SMILES : CCCCCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C16 H33 N1 O3    MW (Training set) MW (Validation)
MOL WT : 287.45 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473 ID 13 20
 Frag | 14 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.8754 ID 18 28
 Frag | 2 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -2.8172 ID 6 9
 Frag | 1 | -N<    [aliphatic attach]               |-1.8323 | -1.8323 ID 4 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064 ID 1 1
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  2.8850      
       
       
       
                 Log Kow(version 1.68 estimate): 3.87      
       
SMILES : CCCCCCCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C18 H37 N1 O3    MW (Training set) MW (Validation)
MOL WT : 315.50 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473 ID 13 20
 Frag | 16 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.8576 ID 18 28
 Frag | 2 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -2.8172 ID 6 9
 Frag | 1 | -N<    [aliphatic attach]               |-1.8323 | -1.8323 ID 4 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064 ID 1 1
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  3.8672      
       
       
       
       
                 Log Kow(version 1.68 estimate): 4.85      
       
SMILES : CCCCCCCCCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C20 H41 N1 O3    MW (Training set) MW (Validation)
MOL WT : 343.55 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473 ID 13 20
 Frag | 18 | -CH2-  [aliphatic carbon]               | 0.4911 | 8.8398 ID 18 28
 Frag | 2 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -2.8172 ID 6 9
 Frag | 1 | -N<    [aliphatic attach]               |-1.8323 | -1.8323 ID 4 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064 ID 1 1
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  4.8494      
       
       
       
       
                 Log Kow(version 1.68 estimate): 5.83      
       
SMILES : CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C22 H45 N1 O3    MW (Training set) MW (Validation)
MOL WT : 371.61 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473 ID 13 20
 Frag | 20 | -CH2-  [aliphatic carbon]               | 0.4911 | 9.8220 ID 18 28
 Frag | 2 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -2.8172 ID 6 9
 Frag | 1 | -N<    [aliphatic attach]               |-1.8323 | -1.8323 ID 4 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064 ID 1 1
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  5.8316      
       
       
       
       
                 Log Kow(version 1.68 estimate): 5.62      
       
SMILES : CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C22 H43 N1 O3    MW (Training set) MW (Validation)
MOL WT : 369.59 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473 ID 13 20
 Frag | 18 | -CH2-  [aliphatic carbon]               | 0.4911 | 8.8398 ID 18 28
 Frag | 2 | =CH- or =C< [olefinc carbon]            | 0.3836 | 0.7672 ID 6 9
 Frag | 2 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -2.8172 ID 4 6
 Frag | 1 | -N<    [aliphatic attach]               |-1.8323 | -1.8323 ID 4 5
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 1 1
 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  5.6166      
       
       
       
       
       
                 Log Kow(version 1.68 estimate): 5.40      
       
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO      
CHEM  :       
MOL FOR: C22 H41 N1 O3    MW (Training set) MW (Validation)
MOL WT : 367.58 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473 ID 13 20
 Frag | 16 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.8576 ID 18 28
 Frag | 4 | =CH- or =C< [olefinc carbon]            | 0.3836 | 1.5344 ID 6 9
 Frag | 2 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -2.8172 ID 4 6
 Frag | 1 | -N<    [aliphatic attach]               |-1.8323 | -1.8323 ID 4 5
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 1 1
 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  5.4016      
Conclusions:
Using the KOWWIN v1.68 program (EPI Suite v4.11), the estimated log Kow of the constituents were found to range from -0.06 to 5.40 leading to a weighted average value of 2.65 (US EPA, 2018) indicating that the test substance is soluble in water.
Executive summary:

The partition coefficient value for the test substance,C10-12 and C18-unsatd. DEAwere estimated using the KOWWIN v1.68 program of EPI Suite v4.00 - v4.11. Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the partition coefficient estimation for the individual constituents. The estimated log Kow of the constituents were found to range from -0.06 to 5.40 leading to a weighted average value of 2.65 (US EPA, 2018). This range of partition coefficient values indicates that the test substance is soluble in water (US EPA, 2012). The estimates for the major constituents are considered to be reliable, as they fall within of the applicability domain.

Description of key information

The partition coefficient of the test substance was estimated using the KOWWIN v1.68 program of EPI Suite v4.11 (US EPA, 2018).

Key value for chemical safety assessment

Log Kow (Log Pow):
2.65
at the temperature of:
25 °C

Additional information

(weighted average value); log Kow ranged from -0.0616 to 5.4016.