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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
Guideline:
other: estimated data
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-Hydroxypyridine 1-oxide.
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): 2-Hydroxypyridine 1-oxide
- Molecular formula: C5H5NO2
- Molecular weight: 111.1 g/mol
- Smiles notation: n1(c(O)cccc1)=O
- InChl: 1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
-1.07
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical 2-Hydroxypyridine 1-oxide was estimated to be -1.07.

KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate): -1.07

SMILES : n1(=O)c(O)cccc1

CHEM :

MOL FOR: C5 H5 N1 O2

MOL WT : 111.10

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 5 | Aromatic Carbon | 0.2940 | 1.4700

Frag | 1 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.4802

Frag | 1 | Aromatic n=O [nitrogen oxide] |-2.4729 | -2.4729

Factor| 1 | Pyridine ring (non-fused) correction |-0.1621 | -0.1621

Factor| 1 | Non-fused n=O aromatic ring correction |-0.4000 | -0.4000

Factor| 1 | Ring rx -> -OH ortho to aromatic nitrogen| 0.7500 | 0.7500

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = -1.0662

Conclusions:
The partition coefficient value of the substance 2-Hydroxypyridine 1-oxide was estimated to be -1.07.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-Hydroxypyridine 1-oxide (CAS no. 13161 -50 -9). The partition coefficient (log Pow) value of the substance 2-Hydroxypyridine 1-oxide was estimated to be -1.07. Based on the estimated value, the chemical 2-Hydroxypyridine 1-oxide can be considered to be hydrophilic in nature.

Description of key information

Based on the available data from modeling databases using the KOWWIN V1.68 programme,octanol water partition coefficient (log Pow) value of the test substance 2-Hydroxypyridine 1-oxide was estimated to be -1.07. Thus, on the basis of logPow value, chemical 2-Hydroxypyridine 1-oxide can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.07
at the temperature of:
25 °C

Additional information

Based on the available data from modeling databases using the KOWWIN V1.68 programme,octanol water partition coefficient (log Pow) value of the test substance 2-Hydroxypyridine 1-oxide was estimated to be -1.07. Thus, on the basis of logPow value, chemical 2-Hydroxypyridine 1-oxide can be considered to be hydrophilic in nature.