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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data is from authoritative and modelling databases
Reference:
Composition 0
Composition 0
Composition 0
Composition 0
Qualifier:
according to
Guideline:
other: as mentioned below
Principles of method if other than guideline:
Estimation of octanol water partition coefficient of the test substance 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3(2H)-one.
GLP compliance:
not specified
Type of method:
other: No data available
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (IUPAC name): 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3(2H)-one
- Molecular formula: C16H8O2S2
- Molecular weight: 296.369 g/mol
- Smiles notation: O=C1c2c(S\C1=C1/Sc3c(cccc3)C1=O)cccc2
- InChl: 1S/C16H8O2S2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H/b16-15-
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
3.53
Remarks on result:
other: Other details not known
Details on results:
The logKow of test chemical 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3(2H)-one was estimated to be 3.53.
Conclusions:
The partition coefficient (log Pow) value of the substance 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3(2H)-one was estimated to be 3.53.
Executive summary:

The partition coefficient (log Pow) value of the substance 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3(2H)-one (CAS no. 522 -75 -8) was estimated to be 3.53. Thus, based on this value, chemical 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3(2H)-one can be considered to be hydrophobic in nature. 

Description of key information

Based on the available data from authoritative and modelling databases,the partition coefficient (log Pow) value of the substance 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3 (2H)-one was estimated to be 3.53. On the basis of this value, chemical 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3 (2H)-one can be considered to be hydrophobic in nature. 

Key value for chemical safety assessment

Log Kow (Log Pow):
3.53

Additional information

Based on the available data from authoritative and modelling databases,the partition coefficient (log Pow) value of the substance 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3 (2H)-onewas estimated to be 3.53.

Additional studyfrommodelling databaseindicates that the octanol waterpartition coefficient (log Pow) value of the substance 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3 (2H)-one was estimated to be 3.61 using OPERA V1.02.

Thus, based on the available information, the logPow valueof the test substance 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3 (2H)-one ranges from 3.53 to 3.61, respectively. On the basis of this value, chemical 2-(3-oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophene-3 (2H)-one can be considered to be hydrophobic in nature.