Propanoic acid, 3,3'-thiobis-, di-C16-22-alkyl esters

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:

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

Test material information

Constituent 1

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

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.