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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.
Reference:
Composition 0
Composition 0
Qualifier:
according to
Guideline:
other: refer principle below
Principles of method if other than guideline:
To estimate octanol water partition coefficent of test chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid (CAS no. 70239-77-9)
GLP compliance:
not specified
Type of method:
other: estimated
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (IUPAC name): 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid
- Molecular formula: C17H14N2O8S2
- Molecular weight: 438.4356 g/mol
- Smiles notation: c1cc(cc(c1)N)C(=O)Nc2ccc(c3c2c(cc(c3)S(=O)(=O)O)O)S(=O)(=O)O
-InChl:1S/C17H14N2O8S2/c18-10-3-1-2-9(6-10)17(21)19-13-4-5-15(29(25,26)27)12-7-11(28(22,23)24)8-14(20)16(12)13/h1-8,20H,18H2,(H,19,21)(H,22,23,24)(H,25,26,27)
- Substance type: Organic
Key result
Type:
log Pow
Partition coefficient:
-1.63
Temp.:
25 °C
Remarks on result:
other: other details not available
Conclusions:
The octanol water partition coefficent (log Pow) of chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid was estimated to be-1.63 at temperature 25 oC.
Executive summary:

The octanol water partition coefficent (log Pow) of chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid (CAS no. 70239 -77 -9) was estimated to be -1.63 at temparature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68. By this log Pow value chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid is considered as hydrophilic in nature.

Description of key information

The octanol water partition coefficent (log Pow) of chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid (CAS no. 70239 -77 -9) was estimated to be -1.63 at temparature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68. By this log Pow value chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid is considered as hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.63
at the temperature of:
25 °C

Additional information

Predicted data studies have been carried out for test chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid from differnt sources and their results are summarized below for octanol water partition coefficient.

In first predicted data study the octanol water partition coefficent (log Pow) of chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid (CAS no. 70239 -77 -9) was estimated to be -1.63 at temparature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68.

In another predicted data study the octanol water partition coefficent (log Pow) of target chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid (CAS no. 70239 -77 -9) was estimated by using Advanced Chemistry Development /I-lab predictive module and authoritative database Chemspider of Royal Society of Chemistry . Log Pow value estimated to be -1.80 at temparature 25oC.

On the basis of both the studies metioned above log kow value falls in range from -1.63 to -1.80. By this log Kow range value target chemical 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulphonic acid is considered as hydrophilic in nature.