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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:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 3-amino-5-hydroxynaphthalene-2,7-disulphonic acid
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: 3-amino-5-hydroxynaphthalene-2,7-disulphonic acid
- IUPAC name: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- Molecular formula: C10H9NO7S2
- Molecular weight: 319.3131 g/mole
- Smiles : c1c2cc(c(cc2c(cc1S(=O)(=O)O)O)N)S(=O)(=O)O
- Inchl: 1S/C10H9NO7S2/c11-8-4-7-5(2-10(8)20(16,17)18)1-6(3-9(7)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
- Substance type: Organic
- Physical state: Solid (Light grey, to, Off-white) powder
Key result
Type:
log Pow
Partition coefficient:
-2.334
Remarks on result:
other: other details not available
Conclusions:
The estimated logPOW of the test substance 3-amino-5-hydroxynaphthalene-2,7-disulphonic acid was -2.3336.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 3-amino-5-hydroxynaphthalene -2,7-disulphonic acid.

The estimated logPOW of the test substance 3-amino-5-hydroxynaphthalene-2,7-disulphonic acid was -2.3336. Based on the estimated value, the test substance 3-amino-5-hydroxynaphthalene-2,7-disulphonic acid can be considered hydrophillic in nature, which is also supported by the high water solubility of the test substance 3-amino-5-hydroxynaphthalene-2,7-disulphonic acid.

Description of key information

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the substance 3-amino-5-hydroxynaphthalene -2,7-disulphonic acid.

The estimated logPOW of the test substance 3-amino-5-hydroxynaphthalene-2,7-disulphonic acid was -2.3336.

Based on the estimated value, the test substance 3-amino-5-hydroxynaphthalene-2,7-disulphonic acid can be considered hydrophillic in nature, which is also supported by the high water solubility of the test substance 3-amino-5-hydroxynaphthalene -2,7-disulphonic acid.

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.334

Additional information

Octanol water partition coefficient of target chemical was predicted from different sources which are summarized below.

First prediction done using KOWWIN V1.68 of EPI Suite, 2017 and Danish QSAR, 2017, the octanol water partition coefficient of the substance 3-amino-5-hydroxynaphthalene -2,7-disulphonic acid was estimated as -2.3336.

Another prediction done by using ACD lab ( Advanced Chemistry Development 2017) and Chemspider 2017, the estimated octanol water partition coefficient of the 3-amino-5-hydroxynaphthalene -2, 7-disulphonic acid was - 2.31 which is very close to previous key study.

Based on these estimated value, the substance 3-amino-5-hydroxynaphthalene-2,7-disulphonic acid can be considered as hydrophillic in nature, which is also supported by the high water solubility of the substance 3-amino-5-hydroxynaphthalene -2,7-disulphonic acid.

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