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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: 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:
2018
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
Name:
Unnamed
Type:
Constituent
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.