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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
October 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Calculated values based on a computer programme.
Qualifier:
no guideline required
Principles of method if other than guideline:
EPISUITE software
KOWWIN Program (v1.69)
GLP compliance:
no
Type of method:
other: calculation
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-6.06
Temp.:
25 °C
Remarks on result:
other: The substance is within the applicability domain of the model.

Output from the EPISUITE software

KOWWIN Program (v1.69) Results:

Log Kow(version 1.69 estimate): -6.06

 

SMILES : O([Na])C(=O)CN(CCO)CCO

CHEM  : Glycine, N,N-bis(2-hydroxyethyl)-, monosodium salt

MOL FOR: C6 H12 N1 O4 Na1

MOL WT : 185.16

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 5 | -CH2-  [aliphatic carbon]               | 0.4911 | 2.4555

 Frag | 2 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -2.8172

 Frag | 1 | -N<    [aliphatic attach]               |-1.8323 | -1.8323

 Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505

 Factor| 1 | Multi-alcohol correction                 | 0.4064 | 0.4064

 Factor| 1 | C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  = -6.0591

Conclusions:
The estimated log Kow for DHEGNa is -6.06.
Executive summary:

DHEGNa is not expected to be susceptible to bioaccumulation.

The estimated log Kow for DHEGNa is - 6.06

Description of key information

The estimated log Kow for DHEGNa is - 6.06 ( KOWWIN Program (v1.69))

Key value for chemical safety assessment

Log Kow (Log Pow):
-6.06
at the temperature of:
25 °C

Additional information