Registration Dossier
Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 215-413-3 | CAS number: 1326-03-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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.
Reference
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
