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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on KOWWIN programme v1.68; Estimation Programs Interface Suite (TM) for Microsoft (R) Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
For further details please see under "Any other information on materials and methods incl. tables".
GLP compliance:
no
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.39

QSAR result; temperature and pH are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that the test substance has surface-active properties the calculated value for log Pow is reported with restrictions.

KOWWIN Program (v1.68) Results:

========================================

Log Kow(version 1.68 estimate): 4.39

 

SMILES : CCCCCCCCCCCCCN(CCO)(CCO)

CHEM  :

MOL FOR: C17 H37 N1 O2

MOL WT : 287.49

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 16 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.8576

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

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

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

 Const |    | Equation Constant                        |        | 0.2290

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

                                                        Log Kow  =  4.3908

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on KOWWIN programme v1.68; Estimation Programs Interface Suite (TM) for Microsoft (R) Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.

For further details please see under "Any other information on materials and methods incl. tables".
GLP compliance:
no
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
5.37

QSAR result; temperature and pH are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that the test substance has surface-active properties the calculated value for log Pow is reported with restrictions.

KOWWIN Program (v1.68) Results:

========================================

Log Kow(version 1.68 estimate): 5.37

 

SMILES : CCCCCCCCCCCCCCCN(CCO)(CCO)

CHEM  :

MOL FOR: C19 H41 N1 O2

MOL WT : 315.54

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

 Frag | 18 | -CH2-  [aliphatic carbon]               | 0.4911 | 8.8398

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

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

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

 Const |    | Equation Constant                        |        | 0.2290

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

                                                        Log Kow  =  5.3730

Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
other:

Description of key information

log Kow 4.39 (C13) - 5.37 (C15)
(EPIWIN calculation, 2014)
mean value (C13-C15): 4.88 (used as key value)

Key value for chemical safety assessment

Log Kow (Log Pow):
4.88
at the temperature of:
20 °C

Additional information