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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
Reference:
Composition 1
Composition 2
Qualifier:
according to
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-amino-5-hydroxynaphthalene-1,7-disulfonic acid.
GLP compliance:
not specified
Type of method:
calculation method (fragments)
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): 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid
- Molecular formula: C10H9NO7S2
- Molecular weight: 319.3131 g/mol
- Smiles notation: c1cc(c(c2c1c(cc(c2)S(=O)(=O)O)O)S(=O)(=O)O)N
- InChl: 1S/C10H9NO7S2/c11-8-2-1-6-7(10(8)20(16,17)18)3-5(4-9(6)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
-2.33
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid was estimated to be -2.33.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): -2.33

SMILES : c12c(S(=O)(=O)O)c(N)ccc1c(O)cc(S(=O)(=O)O)c2

CHEM :

MOL FOR: C10 H9 N1 O7 S2

MOL WT : 319.31

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 10 | Aromatic Carbon | 0.2940 | 2.9400

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

Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170

Frag | 2 | -SO2-OH [sulfonic], [coef*(1+0.3*(NUM-1))]|-3.1580 | -4.1054

Const | | Equation Constant | | 0.2290

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

Log Kow = -2.3336

Conclusions:
The partition coefficient value of the substance 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid was estimated to be -2.33.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid (CAS no. 6535 -70 -2). The partition coefficient (log Pow) value of the substance 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid was estimated to be -2.33. Based on the estimated value, the test substance 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid can be considered to be hydrophillic 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 -amino-5 -hydroxynaphthalene-1,7 -disulfonic acid was estimated to be -2.33. Thus, on the basis of logPow value, chemical 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.33
at the temperature of:
25 °C

Additional information

Based on the available data in a key study from modeling database using the KOWWIN V1.68 programme, octanol water partition coefficient (log Pow) value of the test substance 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid was estimated to be -2.33.

Additional supporting study from modeling database indicates that the partition coefficient (log Pow) value of the substance 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid was estimated to be -2.31 ± 1.42.

Thus, on the basis of logPow value, chemical 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid can be considered to be hydrophilic in nature.