Registration Dossier

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

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:
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% quaternised amino acids/peptides and 65-75% water, <10% mineral salts and <2% free amino acids, the partition coefficient values were estimated only for the quaternised amino acids/peptides constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids/peptide constituents.
Key result
Type:
log Pow
Partition coefficient:
ca. -1.45
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
Glutamic acid and C12 alkyl chain [Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(CCC(O)=O)C(O)=O 0.303426 -1.2849 -0.3898725 ID - molecular weight and molecular fragments
Arginine and C12 alkyl chain [Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(CCCNC(N)=N)C(O)=O 0.286319 -1.4575 -0.4173104 ID - molecular weight and molecular fragments
C12 alkyl chain and the dipeptide arginine/glutamic acid [Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(CCCNC(N)=N)C(=O)NC(CCC(O)=O)C(O)=O 0.410254 -1.5655 -0.6422532 ID - molecular weight and molecular fragments
    1.0000000   -1.45  

ID - In Domain, OD- Out Domain

Kow
       
                 Log Kow(version 1.68 estimate): -1.28      
       
SMILES : CCCCCCCCCCCCN(CL)(C)(C)CC(O)CNC(CCC(=O)(O))C(=O)(O)      
CHEM  :       
MOL FOR: C22 H45 CL1 N2 O5    MW (Training set) MW (Validation)
MOL WT : 453.07 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 | 15 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.3665 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 | 2 | -COOH  [acid, aliphatic attach]         |-0.6895 | -1.3790 ID 3 3
 Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000 ID 1 1
 Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001 ID 1 2
 Factor| 1 | Multi-aliphatic carboxylic acids         |-0.5865 | -0.5865      
 Factor| 1 | Amino acid (alpha-position) correction  |-2.0238 | -2.0238      
 Factor| 1 | Alcohol - amino acid correction         | 0.9989 | 0.9989      
 Factor| 1 | Reaction: nitrogen[+5] / polar group    | 1.2500 | 1.2500      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
 NOTE |    | Zwitterionic calculation made for all Amino Acids  |      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  = -1.2849      
       
                 Log Kow(version 1.68 estimate): -1.46      
       
SMILES : CCCCCCCCCCCCN(CL)(C)(C)CC(O)CNC(CCCNC(N)=N)C(=O)(O)      
CHEM  :    MW (Training set) MW (Validation)
MOL FOR: C23 H50 CL1 N5 O3  ID 719.92 991.15
MOL WT : 480.14      
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE 
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 3 | -CH3   [aliphatic carbon]               | 0.5473 | 1.6419 ID 13 20
 Frag | 16 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.8576 ID 18 28
 Frag | 2 | -CH    [aliphatic carbon]               | 0.3614 | 0.7228 ID 16 23
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723 ID 3 11
 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086 ID 6 9
 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 | -COOH  [acid, aliphatic attach]         |-0.6895 | -0.6895 ID 3 3
 Frag | 1 | -N=C    [aliphatic attach]              |-0.0010 | -0.0010 ID 2 3
 Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000 ID 1 1
 Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001 ID 1 2
 Factor| 1 | Amino acid (alpha-position) correction  |-2.0238 | -2.0238      
 Factor| 1 | Alcohol - amino acid correction         | 0.9989 | 0.9989      
 Factor| 1 | Reaction: nitrogen[+5] / polar group    | 1.2500 | 1.2500      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
 NOTE |    | Zwitterionic calculation made for all Amino Acids  |      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  = -1.4575      
       
                 Log Kow(version 1.68 estimate): -1.57      
       
SMILES : CCCCCCCCCCCCN(CL)(C)(C)CC(O)CNC(CCCNC(N)=N)C(=O)NC(CCC(=O)(O))C(=O)(O      
        )      
CHEM  :       
MOL FOR: C28 H57 CL1 N6 O6    MW (Training set) MW (Validation)
MOL WT : 609.26 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 | 18 | -CH2-  [aliphatic carbon]               | 0.4911 | 8.8398 ID 18 28
 Frag | 3 | -CH    [aliphatic carbon]               | 0.3614 | 1.0842 ID 16 23
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723 ID 3 11
 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086 ID 6 9
 Frag | 1 | -NH2   [aliphatic attach]               |-1.4148 | -1.4148 ID 2 4
 Frag | 3 | -NH-   [aliphatic attach]               |-1.4962 | -4.4886 ID 4 4
 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 3
 Frag | 1 | -N=C    [aliphatic attach]              |-0.0010 | -0.0010 ID 2 3
 Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000 ID 1 1
 Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001 ID 1 2
 Factor| 1 | Multi-aliphatic carboxylic acids         |-0.5865 | -0.5865      
 Factor| 1 | C-C(=O)N-C-COOH structure correction    | 0.4193 | 0.4193      
 Factor| 1 | N-CO-C-N< [C or H attach] correction    | 0.4000 | 0.4000      
 Factor| 1 | Reaction: nitrogen[+5] / polar group    | 1.2500 | 1.2500      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
 NOTE |    | Possible Zwitterion .... Neutral Calculation Made  |      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  = -1.5655      
       
Conclusions:
Using the KOWWIN v1.68 program (EPI Suite v4.11), the weigthted average partition coefficient of the test substance was calculated to be -1.45.
Executive summary:

The partition coefficient value for the test substance were estimated using the KOWWIN v1.68 program (EPI Suite v4.11). Since the test substance is a UVCB constituting about 20-30% quaternised amino acids/peptides and 65-75% water, <10% mineral salts and <2% free amino acids, the partition coefficient values were estimated only for the quaternised amino acids/peptides constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids/peptide constituents. SMILES was used as the input parameter. The estimated partition coefficient of the relevant constituents ranged from -1.57 to -1.28 leading to weighted average partition coefficient value of the test substance to be -1.45 (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 of the applicability domain.

Description of key information

Partition coefficient of the test substance was determined for the major and relevant constituents using the KOWWIN v1.68 program of EPISuite v4.11 (US EPA, 2018).

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.45
at the temperature of:
25 °C

Additional information

Partition coefficient range: -1.57 to -1.28