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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from EPI suite & DANISH Q(S)AR database
Reference:
Composition 1
Composition 2
Qualifier:
equivalent or similar to
Guideline:
other: Modeling database
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione.
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione
- Molecular formula: C26H30N2O2
- Molecular weight: 402.535 g/mol
- Smiles notation: O=C1c2c(c(NC3CCCCC3)ccc2)C(=O)c2cccc(NC3CCCCC3)c12
- InChl: 1S/C26H30N2O2/c29-25-20-14-8-16-22(28-18-11-5-2-6-12-18)24(20)26(30)19-13-7-15-21(23(19)25)27-17-9-3-1-4-10-17/h7-8,13-18,27-28H,1-6,9-12H2
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
9.344
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was estimated to be 9.34.
Conclusions:
The partition coefficient value of the substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was estimated to be 9.34..
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione (CAS no. 15958 -68 -6). The partition coefficient (log Pow) value of the substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was estimated to be 9.34. Based on the estimated value, the chemical 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione can be considered to be hydrophobic in nature.

Description of key information

Based on the available data from modeling databases using the KOWWIN V1.68 program, the estimated partition coefficient (log Pow) value of the substance 1,5 -bis (cyclohexylamino)-9,10 -dihydroanthracene-9,10 -dione was estimated to be 9.34. Based on the estimated value, the chemical 1,5 -bis(cyclohexylamino)-9,10 -dihydro anthracene-9,10 -dione can be considered to be hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
9.34
at the temperature of:
25 °C

Additional information

Based on the available data from modeling databases using the KOWWIN V1.68 program, the estimated partition coefficient (log Pow) value of the substance 1,5 -bis (cyclohexylamino)-9,10 -dihydroanthracene-9,10 -dione was estimated to be 9.34. Based on the estimated value, the chemical 1,5 -bis(cyclohexylamino)-9,10 -dihydro anthracene-9,10 -dione can be considered to be hydrophobic in nature.