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
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 15-25% quaternised amino acids and 60-70% water, <15% mineral salts and <2% free amino acids, the vapoure values were estimated only for the major quaternised amino acids constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids constituents.
Key result
Type:
log Pow
Partition coefficient:
ca. -0.81
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
Alanine and C12 alkyl chain CCCCCCCCCCCC[N](C)(C)(CC(O)CNC(C)C(O)=O)(Cl) 0.380909 -0.4438 -0.1690473 ID - molecular weight and molecular fragments
Glycine and C12 alkyl chain CCCCCCCCCCCC[N](C)(C)(CC(O)CNCC(O)=O)(Cl) 0.447350 -0.8614 -0.3853469 ID - molecular weight and molecular fragments
Serine and C12 alkyl chain CCCCCCCCCCCC[N](C)(C)(CC(O)CNC(CO)C(O)=O)(Cl) 0.171742 -1.5022 -0.2579905 ID - molecular weight and molecular fragments
    1.000000   -0.81  

ID - In Domain, OD- Out Domain

Kow
       
                 Log Kow(version 1.68 estimate): -0.44      
       
SMILES : CCCCCCCCCCCCN(C)(C)(CC(O)CNC(C)C(=O)(O))(CL)      
CHEM  :       
MOL FOR: C20 H43 CL1 N2 O3    MW (Training set) MW (Validation)
MOL WT : 395.03 ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892 ID 13 20
 Frag | 13 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.3843 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 | -COOH  [acid, aliphatic attach]         |-0.6895 | -0.6895 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 | 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  = -0.4438      
       
                 Log Kow(version 1.68 estimate): -0.86      
       
SMILES : CCCCCCCCCCCCN(C)(C)(CC(O)CNCC(=O)(O))(CL)      
CHEM  :       
MOL FOR: C19 H41 CL1 N2 O3    MW (Training set) MW (Validation)
MOL WT : 381.00 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 | 14 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.8754 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 | -COOH  [acid, aliphatic attach]         |-0.6895 | -0.6895 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 | 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  = -0.8614      
       
                 Log Kow(version 1.68 estimate): -1.50      
       
SMILES : CCCCCCCCCCCCN(C)(C)(CC(O)CNC(CO)C(=O)(O))(CL)      
CHEM  :       
MOL FOR: C20 H43 CL1 N2 O4    MW (Training set) MW (Validation)
MOL WT : 411.03 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 | 14 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.8754 ID 18 28
 Frag | 2 | -CH    [aliphatic carbon]               | 0.3614 | 0.7228 ID 16 23
 Frag | 2 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -2.8172 ID 6 9
 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 | >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 | Multi-alcohol correction                 | 0.4064 | 0.4064      
 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  = -1.5022      
       
                 Log Kow(version 1.68 estimate): -0.13      
       
Conclusions:
Using the KOWWIN v1.68 program (EPI Suite v4.11), the weigthted average partition coefficient of the test substance was calculated to be -0.81.
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 15-25% quaternised amino acids and 60-70% water, <15% mineral salts and <2% free amino acids, the vapoure values were estimated only for the major quaternised amino acids constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids constituents. SMILES codes were used as the input parameter for the partition coefficient estimation for the individual constituents. The estimated partition coefficient of individual constituents ranged from -1.5 to -0.44, leading to weighted average partition coefficient value of the test substance to be -0.81 (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 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):
-0.81
at the temperature of:
25 °C

Additional information

Partition coefficient range: -1.5 to -0.44