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EC number: 270-131-8 | CAS number: 68411-57-4
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: C(CN(CCN)CCOCCC(=O)O([Na]))C(=O)O([Na])
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:
- β-Alanine, N-(2-aminoethyl)-N-[2-(2-carboxyethoxy)ethyl]-, N-coco acyl derivs., disodium salts
- EC Number:
- 270-131-8
- EC Name:
- β-Alanine, N-(2-aminoethyl)-N-[2-(2-carboxyethoxy)ethyl]-, N-coco acyl derivs., disodium salts
- Cas Number:
- 68411-57-4
- Molecular formula:
- C10H18N2Na2O5
- IUPAC Name:
- disodium 3-[(2-aminoethyl)[2-(2-carboxylatoethoxy)ethyl]amino]propanoate
- 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:
- -7.57
- Temp.:
- 20 °C
- Remarks on result:
- other: other: KOWWIN v1.68 estimate
Applicant's summary and conclusion
- Conclusions:
- The calculated logPow is -7.57.
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