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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:
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 multi-constituent substance, 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.
Type of method:
calculation method (fragments)
Key result
Type:
log Pow
Partition coefficient:
ca. -1.43
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 evaulation
N-2-hydroxyethylacetamide CC(=O)NCCO 0.756771348 -1.6699 -1.26373 ID (Molecular weight and Molecular fragments)
2-acetamidoethyl acetate CC(=O)NCCOC(C)=O 0.243228652 -0.6645 -0.16163 ID (Molecular weight and Molecular fragments)
        -1.42536  

ID - In Domain, OD- Out Domain

Kow
       
                 Log Kow(version 1.68 estimate): -1.67      
       
SMILES : CC(=O)NCCO      
CHEM  :  Domain evaluation    
MOL FOR: C4 H9 N1 O2    MW (Training set) MW (Validation)
MOL WT : 103.12 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 | 2 | -CH2-  [aliphatic carbon]               | 0.4911 | 0.9822 ID 18 28
 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)N [aliphatic attach]              |-0.5236 | -0.5236 ID 4 5
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  = -1.6699      
       
       
       
       
       
                 Log Kow(version 1.68 estimate): -0.66      
       
SMILES : CC(=O)NCCOC(=O)(C)      
CHEM  :       
MOL FOR: C6 H11 N1 O3    MW (Training set) MW (Validation)
MOL WT : 145.16 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 | 2 | -CH2-  [aliphatic carbon]               | 0.4911 | 0.9822 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
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  = -0.6645      
       
Conclusions:
Using the KOWWIN v1.68 program (EPI Suite v4.11), the weigthted average partition coefficient of the test substance was calculated to be -1.43.
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 multi-constituent substance, 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 values of the constituents ranged from -1.67 to -0.66, leading to a weighted average value of -1.43 (US EPA, 2018), indicating that the test substance is soluble in water (US EPA, 2012). The estimates for the constituents are considered to be reliable, as they fall within 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):
-1.43
at the temperature of:
25 °C

Additional information

(log Kow ranged from -1.67 to -0.66, indicating low lipophilicity)