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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:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 3,7-bis(diethylamino)-5λ⁴-phenoxazin-5-ylium acetate.
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 (IUPAC name): 3,7-bis(diethylamino)phenoxazin-5-ium acetate
- Molecular formula: C22H29N3O3
- Molecular weight: 383.489 g/mol
- Smiles notation: c1c2nc3ccc(cc3[o+]c2cc(N(CC)CC)c1)N(CC)CC.C(C)(=O)[O-]
- InChl: 1S/C20H26N3O.C2H4O2/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;1-2(3)4/h9-14H,5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
4.4
Remarks on result:
other: Hydrophobic chemical
Conclusions:
The estimated logPOW of the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate was 4.4.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate. The estimated logPOW of the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate was 4.4. Based on the estimated value, the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate can be considered as hydrophobic in nature, which is also supported by the water solubility of the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate.

Description of key information

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate. The estimated logPOW of the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate was 4.4. Based on the estimated value, the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate can be considered as hydrophobic in nature, which is also supported by the water solubility of the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.4

Additional information

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate. The estimated logPOW of the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate was 4.4. Based on the estimated value, the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate can be considered as hydrophobic in nature, which is also supported by the water solubility of the test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate.