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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 EPISUITE
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 N,N,N-tributylbutan-1-aminium hydrogen sulfate
GLP compliance:
not specified
Type of method:
other: estimated data
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Name of test material (as cited in study report): Tetrabutylammonium hydrogen sulphate
- Molecular formula : C16H36N.HO4S
- Molecular weight : 339.53g/mol
- Smiles notation: C([N+](CCCC)(CCCC)CCCC)CCC.S([O-])(=O)(=O)O
- InChl : 1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
0.96
Remarks on result:
other: pH not available
Conclusions:
The estimated logPow value of N,N,N-tributylbutan-1-aminium hydrogen sulfate was 0.96

Executive summary:

KOWWIN v1.68 was used to estimate the octanol water partition coefficient of N,N,N-tributylbutan-1-aminium hydrogen sulfate

The estimated logPow value of N,N,N-tributylbutan-1-aminium hydrogen sulfate was 0.96.

Based on the values; N,N,N-tributylbutan-1-aminium hydrogen sulfate can be considered to be hydrophillic in nature which is also supported by its solubility in water.

Description of key information

KOWWIN v1.68 was used to estimate the octanol water partition coefficient of N,N,N-tributylbutan-1-aminium hydrogen sulfate

The estimated logPow value of N,N,N-tributylbutan-1-aminium hydrogen sulfate was 0.96.

Based on the values; N,N,N-tributylbutan-1-aminium hydrogen sulfate can be considered to be hydrophillic in nature which is also supported by its solubility in water.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.96

Additional information

KOWWIN v1.68 was used to estimate the octanol water partition coefficient of N,N,N-tributylbutan-1-aminium hydrogen sulfate

The estimated logPow value of N,N,N-tributylbutan-1-aminium hydrogen sulfate was 0.96.

Based on the values; N,N,N-tributylbutan-1-aminium hydrogen sulfate can be considered to be hydrophillic in nature which is also supported by its solubility in water.