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Physical & Chemical properties

Partition coefficient

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Link to relevant study record(s)

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:
QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
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:
Since the test substance is a UVCB constituting about 20-30% lauroyl amino acids, 70-80% water and <0.1% free amino acids, the partition coefficient values were estimated only for the lauroyl amino acid constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual amino acid derivatives.
Key result
Type:
log Pow
Partition coefficient:
ca. 0.79
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 Domain evaluation
Potassium Lauroyl Proline
 CCCCCCCCCCCC(=O)N1CCCC1C(=O)[O].[K+] 0.297793 1.1656 0.347108 ID - molecular weight and molecular fragments
Potassium Lauroyl glycine
 CCCCCCCCCCCC(=O)NCC(=O)[O].[K+] 0.111611 0.1581 0.017646 ID - molecular weight and molecular fragments
Potassium Lauroyl Leucine
 CCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)[O].[K+] 0.090803 1.9755 0.179382 ID - molecular weight and molecular fragments
Potassium Lauroyl Serine
 CCCCCCCCCCCC(=O)NC(CO)C(=O)[O].[K+] 0.097870 -0.8891 -0.08702 ID - molecular weight and molecular fragments
Potassium Lauroyl Glutamic Acid
 CCCCCCCCCCCC(=O)NC(CCC(O)=O)C(=O)[O].[K+] 0.067712 0.3211 0.021742 ID - molecular weight and molecular fragments
Potassium Lauroyl arginine
 CCCCCCCCCCCC(=O)NC(CCCNC(N)=N)C(=O)[O].[K+] 0.056864 -0.438 -0.02491 ID - molecular weight and molecular fragments
Potassium Lauroyl valine CCCCCCCCCCCC(=O)NC(C(C)C)C(=O)[O].[K+] 0.055395 1.4844 0.082229 ID - molecular weight and molecular fragments
Potassium Lauroyl isoleucine
 CCCCCCCCCCCC(=O)NC(C(C)CC)C(=O)[O].[K+] 0.051445 1.9755 0.10163 ID - molecular weight and molecular fragments
Potassium Lauroyl alanine CCCCCCCCCCCC(=O)NC(C)C(=O)[O].[K+] 0.056902 0.5757 0.032759 ID - molecular weight and molecular fragments
Potassium Lauroyl phenylalanine
 CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)[O].[K+] 0.037031 2.2835 0.084561 ID - molecular weight and molecular fragments
Potassium Lauroyl threonine
 CCCCCCCCCCCC(=O)NC(C(C)O)C(=O)[O].[K+] 0.041656 -0.4715 -0.01964 ID - molecular weight and molecular fragments
Potassium Lauroyl histidine
 CCCCCCCCCCCC(=O)NC(CC1=CNC=N1)C(=O)[O].[K+] 0.014031 0.3491 0.004898 ID - molecular weight and molecular fragments
Potassium Lauroyl aspartic acid CCCCCCCCCCCC(=O)NC(C(=O)O)C(C(=O)O).[K+] 0.009233 1.8441 0.017026 ID - molecular weight and molecular fragments
Potassium Lauroyl Cystine CCCCCCCCCCCC(=O)NC(C(=O)O)CSSCC(N)(C(=O)O).[K+] 0.001624 0.5483 0.00089 ID - molecular weight and molecular fragments
Potassium Lauroyl lysine CCCCCCCCCCCC(=O)NC(C(=O)O)CCCCN.[K+] 0.004359 3.2269 0.014065 ID - molecular weight and molecular fragments
Potassium Lauroyl methionine CCCCCCCCCCCC(=O)NC(C(=O)O)CCSC.[K+] 0.001196 3.8275 0.004577 ID - molecular weight and molecular fragments
Potassium Lauroyl tyrosine CCCCCCCCCCCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O.[K+] 0.004476 1.8675 0.008358 ID - molecular weight and molecular fragments
    1.0000000   0.785308  

ID - In Domain, OD- Out Domain

Kow
       
                 Log Kow(version 1.68 estimate): 1.17      
  Domain evaluation    
SMILES : CCCCCCCCCCCC(=O)N1CCCC1C(=O)OK      
CHEM  :       
MOL FOR: C17 H30 N1 O3 K1    MW (Training set) MW (Validation)
MOL WT : 335.53 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 | 13 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.3843 ID 18 28
 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614 ID 16 23
 Frag | 1 | -N<    [aliphatic attach]               |-1.8323 | -1.8323 ID 4 6
 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505 ID 3 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500      
 Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  1.1656      
       
       
       
       
                 Log Kow(version 1.68 estimate): 0.16      
       
SMILES : CCCCCCCCCCCC(=O)NCC(=O)OK      
CHEM  :       
MOL FOR: C14 H26 N1 O3 K1    MW (Training set) MW (Validation)
MOL WT : 295.47 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 | 11 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.4021 ID 18 28
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 4 5
 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505 ID 3 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500      
 Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  0.1581      
       
       
       
       
                 Log Kow(version 1.68 estimate): 1.98      
       
SMILES : CCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)OK      
CHEM  :       
MOL FOR: C18 H34 N1 O3 K1    MW (Training set) MW (Validation)
MOL WT : 351.57 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 3 | -CH3   [aliphatic carbon]               | 0.5473 | 1.6419 ID 13 20
 Frag | 11 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.4021 ID 18 28
 Frag | 2 | -CH    [aliphatic carbon]               | 0.3614 | 0.7228 ID 16 23
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 4 5
 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505 ID 3 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500      
 Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  1.9755      
       
       
       
                 Log Kow(version 1.68 estimate): -0.89      
       
SMILES : CCCCCCCCCCCC(=O)NC(CO)C(=O)OK      
CHEM  :       
MOL FOR: C15 H28 N1 O4 K1    MW (Training set) MW (Validation)
MOL WT : 325.49 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 | 11 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.4021 ID 18 28
 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614 ID 16 23
 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086 ID 6 9
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 4 5
 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505 ID 3 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500      
 Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  = -0.8891      
       
       
       
                 Log Kow(version 1.68 estimate): 0.32      
       
SMILES : CCCCCCCCCCCC(=O)NC(CCC(=O)(O))C(=O)OK      
CHEM  :       
MOL FOR: C17 H30 N1 O5 K1    MW (Training set) MW (Validation)
MOL WT : 367.53 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 | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614 ID 16 23
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 4 5
 Frag | 1 | -COOH  [acid, aliphatic attach]         |-0.6895 | -0.6895 ID 3 3
 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505 ID 3 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500      
 Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  0.3211      
       
       
       
       
                 Log Kow(version 1.68 estimate): -0.44      
       
SMILES : CCCCCCCCCCCC(=O)NC(CCCNC(N)=N)C(=O)OK      
CHEM  :       
MOL FOR: C18 H35 N4 O3 K1    MW (Training set) MW (Validation)
MOL WT : 394.60 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 | 13 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.3843 ID 18 28
 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614 ID 16 23
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723 ID 3 11
 Frag | 1 | -NH2   [aliphatic attach]               |-1.4148 | -1.4148 ID 2 4
 Frag | 2 | -NH-   [aliphatic attach]               |-1.4962 | -2.9924 ID 4 5
 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505 ID 3 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Frag | 1 | -N=C    [aliphatic attach]              |-0.0010 | -0.0010 ID 2 3
 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500      
 Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  = -0.4380      
       
       
       
                 Log Kow(version 1.68 estimate): 1.48      
       
SMILES : CCCCCCCCCCCC(=O)NC(C(C)C)C(=O)OK      
CHEM  :       
MOL FOR: C17 H32 N1 O3 K1    MW (Training set) MW (Validation)
MOL WT : 337.55 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 3 | -CH3   [aliphatic carbon]               | 0.5473 | 1.6419 ID 13 20
 Frag | 10 | -CH2-  [aliphatic carbon]               | 0.4911 | 4.9110 ID 18 28
 Frag | 2 | -CH    [aliphatic carbon]               | 0.3614 | 0.7228 ID 16 23
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 4 5
 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505 ID 3 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500      
 Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  1.4844      
       
       
       
       
                 Log Kow(version 1.68 estimate): 1.98      
       
SMILES : CCCCCCCCCCCC(=O)NC(C(C)CC)C(=O)OK      
CHEM  :       
MOL FOR: C18 H34 N1 O3 K1    MW (Training set) MW (Validation)
MOL WT : 351.57 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 3 | -CH3   [aliphatic carbon]               | 0.5473 | 1.6419 ID 13 20
 Frag | 11 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.4021 ID 18 28
 Frag | 2 | -CH    [aliphatic carbon]               | 0.3614 | 0.7228 ID 16 23
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 4 5
 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505 ID 3 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500      
 Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  1.9755      
       
       
       
       
                 Log Kow(version 1.68 estimate): 0.58      
       
SMILES : CCCCCCCCCCCC(=O)NC(C)C(=O)OK      
CHEM  :       
MOL FOR: C15 H28 N1 O3 K1    MW (Training set) MW (Validation)
MOL WT : 309.49 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946 ID 13 20
 Frag | 10 | -CH2-  [aliphatic carbon]               | 0.4911 | 4.9110 ID 18 28
 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614 ID 16 23
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 4 5
 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505 ID 3 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500      
 Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  0.5757      
       
       
       
                 Log Kow(version 1.68 estimate): 2.28      
       
SMILES : CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)OK      
CHEM  :       
MOL FOR: C21 H32 N1 O3 K1    MW (Training set) MW (Validation)
MOL WT : 385.59 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 | 11 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.4021 ID 18 28
 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614 ID 16 23
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 4 5
 Frag | 6 | Aromatic Carbon                          | 0.2940 | 1.7640 ID 24 30
 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505 ID 3 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500      
 Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  2.2835      
       
       
       
                 Log Kow(version 1.68 estimate): -0.47      
       
SMILES : CCCCCCCCCCCC(=O)NC(C(C)O)C(=O)OK      
CHEM  :       
MOL FOR: C16 H30 N1 O4 K1    MW (Training set) MW (Validation)
MOL WT : 339.52 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946 ID 13 20
 Frag | 10 | -CH2-  [aliphatic carbon]               | 0.4911 | 4.9110 ID 18 28
 Frag | 2 | -CH    [aliphatic carbon]               | 0.3614 | 0.7228 ID 16 23
 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086 ID 6 9
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 4 5
 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505 ID 3 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500      
 Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  = -0.4715      
       
       
       
       
                 Log Kow(version 1.68 estimate): 0.35      
       
SMILES : CCCCCCCCCCCC(=O)NC(Cc1cncn1)C(=O)OK      
CHEM  :       
MOL FOR: C18 H30 N3 O3 K1    MW (Training set) MW (Validation)
MOL WT : 375.56 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 | 11 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.4021 ID 18 28
 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614 ID 16 23
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 4 5
 Frag | 3 | Aromatic Carbon                          | 0.2940 | 0.8820 ID 24 30
 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505 ID 3 6
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Frag | 2 | Aromatic Nitrogen [5-member ring]        |-0.5262 | -1.0524 ID 3 6
 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500      
 Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  0.3491      
       
       
       
       
                 Log Kow(version 1.68 estimate): 1.84      
       
SMILES : CCCCCCCCCCCC(=O)NC(C(=O)O)C(C(=O)O)K      
CHEM  :       
MOL FOR: C16 H28 N1 O5 K1    MW (Training set) MW (Validation)
MOL WT : 353.50 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 | 10 | -CH2-  [aliphatic carbon]               | 0.4911 | 4.9110 ID 18 28
 Frag | 2 | -CH    [aliphatic carbon]               | 0.3614 | 0.7228 ID 16 23
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 4 5
 Frag | 2 | -COOH  [acid, aliphatic attach]         |-0.6895 | -1.3790 ID 3 3
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 3 6
 Factor| 1 | Multi-aliphatic carboxylic acids         |-0.5865 | -0.5865 ID 4 5
 Factor| 1 | C-C(=O)N-C-COOH structure correction    | 0.4193 | 0.4193 ID 2 1
 Factor| 1 | {Na,K,Li} [not oxy attach] **questionable!|-1.0000**| -1.0000 ID 1 1
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
 NOTE |    | An estimated coefficient (**) used                 |      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  1.8441      
       
       
                 Log Kow(version 1.68 estimate): 0.55      
       
SMILES : CCCCCCCCCCCC(=O)NC(C(=O)O)CSSCC(N)(C(=O)O)K      
CHEM  :       
MOL FOR: C18 H33 N2 O5 S2 K1    MW (Training set) MW (Validation)
MOL WT : 460.69 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 | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614 ID 16 23
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723 ID 3 11
 Frag | 1 | -NH2   [aliphatic attach]               |-1.4148 | -1.4148 ID 2 4
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 4 5
 Frag | 2 | -COOH  [acid, aliphatic attach]         |-0.6895 | -1.3790 ID 3 3
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Frag | 1 | -SS-   [disulfide]                      | 0.5497 | 0.5497 ID 1 1
 Factor| 1 | Multi-aliphatic carboxylic acids         |-0.5865 | -0.5865      
 Factor| 1 | Amino acid (alpha-position) correction  |-2.0238 | -2.0238      
 Factor| 1 | C-C(=O)N-C-COOH structure correction    | 0.4193 | 0.4193      
 Factor| 1 | {Na,K,Li} [not oxy attach] **questionable!|-1.0000**| -1.0000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
 NOTE |    | An estimated coefficient (**) used                 |      
 NOTE |    | Zwitterionic calculation made for all Amino Acids  |      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  0.5483      
       
       
                 Log Kow(version 1.68 estimate): 3.23      
       
SMILES : CCCCCCCCCCCC(=O)NC(C(=O)O)CCCCNK      
CHEM  :       
MOL FOR: C18 H35 N2 O3 K1    MW (Training set) MW (Validation)
MOL WT : 366.59 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 | 14 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.8754 ID 18 28
 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614 ID 16 23
 Frag | 2 | -NH-   [aliphatic attach]               |-1.4962 | -2.9924 ID 3 11
 Frag | 1 | -COOH  [acid, aliphatic attach]         |-0.6895 | -0.6895 ID 6 9
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Factor| 1 | C-C(=O)N-C-COOH structure correction    | 0.4193 | 0.4193      
 Factor| 1 | {Na,K,Li} [not oxy attach] **questionable!|-1.0000**| -1.0000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
 NOTE |    | An estimated coefficient (**) used                 |      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  3.2269      
       
       
       
       
       
       
                 Log Kow(version 1.68 estimate): 3.83      
       
SMILES : CCCCCCCCCCCC(=O)NC(C(=O)O)CCSCK      
CHEM  :       
MOL FOR: C17 H32 N1 O3 S1 K1    MW (Training set) MW (Validation)
MOL WT : 369.61 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 | 13 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.3843 ID 18 28
 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614 ID 16 23
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962 ID 3 11
 Frag | 1 | -COOH  [acid, aliphatic attach]         |-0.6895 | -0.6895 ID 6 9
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Frag | 1 | -S-    [aliphatic attach]               |-0.4045 | -0.4045 ID 1 2
 Factor| 1 | C-C(=O)N-C-COOH structure correction    | 0.4193 | 0.4193      
 Factor| 1 | {Na,K,Li} [not oxy attach] **questionable!|-1.0000**| -1.0000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
 NOTE |    | An estimated coefficient (**) used                 |      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  3.8275      
       
       
                 Log Kow(version 1.68 estimate): 1.87      
       
SMILES : CCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(O)=OK      
CHEM  :       
MOL FOR: C21 H33 N1 O4 K1       
MOL WT : 402.60      
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------      
 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473      
 Frag | 11 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.4021      
 Frag | 1 | -CH    [aliphatic carbon]               | 0.3614 | 0.3614      
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723      
 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086      
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962      
 Frag | 6 | Aromatic Carbon                          | 0.2940 | 1.7640      
 Frag | 1 | -OH    [hydroxy, aromatic attach]       |-0.4802 | -0.4802      
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236      
 Frag | 1 | Oxygen [aliphatic; not +2 valence; misc] |-0.8000**| -0.8000      
 Factor| 1 | misc-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))] |-2.7000**| -2.7000      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
 NOTE |    | An estimated coefficient (**) used                 |      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  1.8675      
Conclusions:
Using the KOWWIN v1.68 program (EPI Suite v4.11), the weigthted average partition coefficient of the test substance was calculated to be 0.79.
Executive summary:

The partition coefficient value for the test substance were estimated using the KOWWIN v1.68 program of EPI Suite v4.11. Since the test substance is a UVCB constituting about 20-30% lauroyl amino acids, 70-80% water and <0.1% free amino acids, the partition coefficient values were estimated only for the lauroyl amino acid constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual amino acid derivatives. SMILES was used as the input parameter. The estimated partition coefficient of individual constituents ranged from -0.89 to 3.83, leading to weighted average partition coefficient value of the test substance to be 0.79 (US EPA, 2018) and indicating that the test substance is highly soluble in water (US EPA, 2012). The estimates for the major constituents are considered to be reliable, as they fall within the applicability domain.

Description of key information

Partition coefficient of the test substance was estimated using the KOWWIN v1.68 program of EPISuite v4.11 (US EPA, 2018).

Key value for chemical safety assessment

Log Kow (Log Pow):
0.79
at the temperature of:
25 °C

Additional information

Partition coefficient range: -0.89 to 3.83