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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 modelling databases
Qualifier:
equivalent or similar to guideline
Guideline:
other: estimated data
Principles of method if other than guideline:
To determine octanol water partition coefficient of chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate (CAS no. 1326-03-0).
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (as cited in study report): pigment violet 1
- IUPAC name: Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate
- Molecular formula : C28-H31-N2-O3.x-Unspecified
- Molecular weight : 443.5639 g/mol
- Smiles notation : CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.OP(=O)(O)[O-].OS(=O)(=O)O.O=[Mo]=O
- InChI: 1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1
- Substance type: Organic
- Physical state: purple powder
Key result
Type:
log Pow
Partition coefficient:
7.33
Temp.:
25 °C
Remarks on result:
other: details are not available
Conclusions:
The octanol water partition coefficient of test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate is estimated as 7.33 dimesionless.
Executive summary:

The octanol water partition coefficient of test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate ( CAS no. 1326 -03 -0) 7.33 dimensionless by this value this chemical is considered hydrophobic in nature.

Description of key information

The octanol water partition coefficient of test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate( CAS no. 1326 -03 -0)  was estimated to be 7.33 dimensionless by this value this chemical is considered hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
7.33
at the temperature of:
25 °C

Additional information

The octanol water partition coefficient of test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate( CAS no. 1326 -03 -0)  was estimated to be 7.33 dimensionless by this value this chemical is considered hydrophobic in nature.