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EC number: 267-569-7 | CAS number: 67892-37-9
Partition coefficient
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:
- 2 018
- 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
- 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-[(8E)-heptadec-8-en-1-yl]-1-(2-hydroxyethyl)-4,5-dihydro-1H-imidazol-1-ium
- Test material form:
- liquid
Constituent 1
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.
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