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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 database
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Estimation of octanol water partition coefficient of the test substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid.
GLP compliance:
not specified
Type of method:
other: No data available
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material: 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid
- Molecular formula: C20H15NO8S2
- Molecular weight: 461.47 g/mol
- Smiles notation: O=S(=O)(O)c1cc(O)c2c(cc(Nc3ccc4c(cc(S(=O)(=O)O)cc4O)c3)cc2)c1
- InChl: 1S/C20H15NO8S2/c22-19-9-15(30(24,25)26)7-11-5-13(1-3-17(11)19)21-14-2-4-18-12(6-14)8-16(10-20(18)23)31(27,28)29/h1-10,21-23H,(H,24,25,26)(H,27,28,29)
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
-1.83
Remarks on result:
other: log Kow = -1.83 ± 1.44
Details on results:
The LogPow of the test chemical 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid was estimated to be -1.83 ± 1.44 .
Conclusions:
The partition coefficient value of the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid was estimated to be -1.83 ± 1.44 .
Executive summary:

The partition coefficient (log Pow) value of the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS no. 87 -03 -6) was estimated to be -1.83 ± 1.44. Based on the estimated value, the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid can be considered to be hydrophilic in nature.

Description of key information

Based on the available data from modeling database, the partition coefficient (log Pow) value of the substance 4 -hydroxy-7 -[(5 -hydroxy-7 -sulfonaphthalen-2 -yl)amino]naphthalene-2 -sulfonic acid was estimated to be -1.83 ± 1.44. On the basis of this value, the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.83

Additional information

Based on the available data from modeling database, the partition coefficient (log Pow) value of the substance 4 -hydroxy-7 -[(5 -hydroxy-7 -sulfonaphthalen-2 -yl)amino]naphthalene-2 -sulfonic acid was estimated to be -1.83 ± 1.44. On the basis of this value, the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid can be considered to be hydrophilic in nature.