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Physical & Chemical properties

Partition coefficient

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Administrative data

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:
1. SOFTWARE : EPISuite v4.11
2. MODEL (incl. version number) : log Kow (KOWWIN v1.68 estimate)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=C([O])CC[N]1(H)(C(=NCC1)CCCCCCCC=CCCCCCCCC)CCO
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Log Octanol-Water Partition Coefficient (SRC)
- Data gap filling method: SAR/QSAR prediction
- Name of the QSAR model: log Kow (KOWWIN v1.68 estimate)
- Predicted endpoint (OECD Principle 1 - defined endpoint): Physical Property -> Log Kow
- Calculation approach (OECD principle 2 - Unambiguous algorithm): SAR/QSAR based on calculator
- Statistics of the prediction model: N = 0; count of data points
- Defined domain of applicability: The (Q)SAR used for the prediction has no applicability domain.

Data source

Reference
Reference Type:
other: company data
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Principles of method if other than guideline:
SAR/QSAR prediction
Calculation based on EPI Suite (v4.11): KOWWIN v1.68 estimate
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
1-(2-carboxylatoethyl)-2-(heptadec-8-enyl)-4,5-dihydro-1-(2-hydroxyethyl)-1H-imidazolium
EC Number:
267-569-7
EC Name:
1-(2-carboxylatoethyl)-2-(heptadec-8-enyl)-4,5-dihydro-1-(2-hydroxyethyl)-1H-imidazolium
Cas Number:
67892-37-9
Molecular formula:
C25H46N2O3
IUPAC Name:
1-(2-carboxylatoethyl)-2-(heptadec-8-enyl)-4,5-dihydro-1-(2-hydroxyethyl)-1H-imidazolium
Test material form:
liquid

Study design

Analytical method:
other: not required

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
5.64
Temp.:
20 °C
Remarks on result:
other: KOWWIN v1.68 estimate

Applicant's summary and conclusion

Conclusions:
The calculated logPow is 5.64.