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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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:
Not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE: EPIWIN in QSAR Toolbox
2. MODEL (incl. version number); KOWWIN Program (v1.68)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: HN(C(=O)C(O)C(O)C(O)C(O)CO)CCCN(Cl)(C)(C)CCO
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Log Kow
- Calculation based on 6 different fragments
Principles of method if other than guideline:
KOWWIN Program (v1.68)
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: HN(C(=O)C(O)C(O)C(O)C(O)CO)CCCN(Cl)(C)(C)CCO
Key result
Type:
log Pow
Partition coefficient:
-6.72
Temp.:
20 °C
pH:
7

Description of key information

Estimate based on KOWWIN Program (v1.68).

Key value for chemical safety assessment

Log Kow (Log Pow):
-6.72
at the temperature of:
20 °C

Additional information