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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:
other: Data is from predicted database
Justification for type of information:
Data is from predicted database
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Estimation of octanol water partition coefficient of the test chemical.
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 the test chemical: 4-[[5-(anilino)carbonyl-2-methoxyphenyl]azo]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
IUPAC name: 3-hydroxy-4-{[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl}-N-(3-nitrophenyl)-2-naphthamide
Common Name: C. I Pigment Red 31
Molecular formula: C31 H23 N5 O6
Molecular weight: 561.56 g/mol
SMILES notation: C(=O)(c1c(O)c(N=Nc2c(OC)ccc(C(=O)Nc3ccccc3)c2)c2c(cccc2)c1)Nc1cc(N(=O)=O)ccc1
InChI: 1S/C31H23N5O6/c1-42-27-15-14-20(30(38)32-21-9-3-2-4-10-21)17-26(27)34-35-28-24-13-6-5-8-19(24)16-25(29(28)37)31(39) 33-22-11-7-12-23(18-22)36(40)41/h2-18,37H,1H3,(H,32,38)(H,33,39)/b35-34+
Substance type: Organic
Physical state: Solid Powder
Key result
Type:
log Pow
Partition coefficient:
7.89
Remarks on result:
other: logKow was reported to be 7.89 ± 0.72
Details on results:
The logKow of test chemical was estimated to be 7.89 ± 0.72.
Conclusions:
The partition coefficient (log Pow) value of the test chemical was estimated to be 7.89 ± 0.72.
Executive summary:

The partition coefficient (log Pow) value of the test chemical was estimated to be 7.89 ± 0.72. Based on this value, test chemical can be considered to be hydrophobic in nature.

Description of key information

Based on the available data from modelling database,the partition coefficient (log Pow) value of the test chemical was estimated to be 7.89 ± 0.72. On the basis of this value, test chemical can be considered to be hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
7.89

Additional information

Based on the available data in a key study from modelling database, the partition coefficient (log Pow) value of the test chemical was estimated to be 7.89 ± 0.72.

Additional study from modelling database indicates that the octanol waterpartition coefficient (log Pow) value of the test chemical was estimated to be 6.652 ± 1.437 at 25°C.

Thus, based on the available information, the logPow valueof the test chemical ranges from 6.652 to 7.89, respectively. On the basis of this value, test chemical can be considered to be hydrophobic in nature.