Registration Dossier
Registration Dossier
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EC number: 292-035-5 | CAS number: 90529-98-9
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: SAR/QSAR prediction
2. MODEL (incl. version number): log Kow (EPISUITE)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CCCCCCCCCC(CCCCCCC)COC(=O)CCSCCC(O)=O
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 (EPISUITE)
- 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
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- SAR/QSAR prediction
Calculation based on QSAR Toolbox 4.1. - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Propanoic acid, 3,3'-thiobis-, di-C16-22-alkyl esters
- EC Number:
- 292-035-5
- EC Name:
- Propanoic acid, 3,3'-thiobis-, di-C16-22-alkyl esters
- Cas Number:
- 90529-98-9
- Molecular formula:
- Not applicable, substance is a UVCB.
- IUPAC Name:
- Propanoic acid, 3,3'-thiobis-, di-C16-22-alkyl esters
Constituent 1
- Specific details on test material used for the study:
- Name of test material (as cited in study report): Propanoic acid, 3,3'-thiobis-, di-C16-22-alkyl esters
- Smiles notation (if other than submission substance): CCCCCCCCCC(CCCCCCC)COC(=O)CCSCCC(O)=O
- Analytical purity: not applicable
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 8.97
- Temp.:
- 20 °C
- Remarks on result:
- not measured/tested
Applicant's summary and conclusion
- Conclusions:
- The calculated logKow for CCCCCCCCCC(CCCCCCC)COC(=O)CCSCCC(O)=O is 8.97.
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