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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2012
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 limited documentation / justification
Justification for type of information:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
Qualifier:
no guideline followed
Principles of method if other than guideline:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA).
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Remarks:
EPI-Suite 4.11
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
3.36
Temp.:
20 °C
pH:
7

SMILES : N(CCC(C1)CCCC(CCNC2)C2)C1

CHEM  : Piperidine, 4,4 -(1,3-propanediyl)bis-

MOL FOR: C13 H26 N2

MOL WT : 210.37

KOWWIN Program (v1.68) Results:

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

 

                 Log Kow(version 1.68 estimate): 3.36

 

SMILES : N(CCC(C1)CCCC(CCNC2)C2)C1

CHEM  : Piperidine, 4,4 -(1,3-propanediyl)bis-

MOL FOR: C13 H26 N2

MOL WT : 210.37

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 11 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.4021

 Frag | 2 | -CH    [aliphatic carbon]               | 0.3614 | 0.7228

 Frag | 2 | -NH-   [aliphatic attach]               |-1.4962 | -2.9924

 Const |    | Equation Constant                        |        | 0.2290

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

                                                        Log Kow  =  3.3615

Conclusions:
The Log Kow of the test material is estimated to be 3.36 according to KOWWIN (v.1.68) in EPI-Suite (v.4.11).

Description of key information

3.36 (est.)

Key value for chemical safety assessment

Log Kow (Log Pow):
3.36
at the temperature of:
20 °C

Additional information

Estimated using KOWWIN v1.68 in EPI-Suite v4.11