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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

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
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 sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate.
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 (IUPAC Name): sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate
- Common name: C. I. Acid Red 266
- Molecular formula: C17H10ClF3N3NaO4S
- Molecular weight: 467.786 g/mol
- Smiles notation:
c12c(cc(S(=O)(=O)[O-])cc2O)ccc(c1\N=N/c1c(cc(Cl)cc1)C(F)(F)F)N.[Na+]
- InChl: 1S/C17H11ClF3N3O4S.Na/c18-9-2-4-13(11(6-9)17(19,20)21)23-24-16-12(22)3-1-8-5-10(29(26,27)28)7-14(25)15(8)16;/h1-7,25H,22H2,(H,26,27,28);/q;+1/p-1/b24-23-;
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
0.952
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate was estimated to be 0.95.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 0.95

SMILES : O=S(=O)(O([Na]))c1(cc(O)c2(c(c1)ccc(N)c2N=Nc3(c(C(F)(F)F)cc(CL)cc3)))

CHEM : 2-Naphthalenesulfonic acid, 6-amino-5-[[4-chloro-2-(trifluoromethyl)p

henyl]azo]-4-hydroxy-, monosodium salt

MOL FOR: C17 H10 CL1 F3 N3 O4 S1 Na1

MOL WT : 467.78

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723

Frag | 3 | -F [fluorine, aliphatic attach] |-0.0031 | -0.0093

Frag | 16 | Aromatic Carbon | 0.2940 | 4.7040

Frag | 1 | -CL [chlorine, aromatic attach] | 0.6445 | 0.6445

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

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

Frag | 1 | -N=N- [Azo] | 0.3541 | 0.3541

Frag | 1 | -SO2-O [sulfonate, aromatic attach] |-0.3650 | -0.3650

Factor| 1 | Ring reaction -> amino-type ortho to Azo | 0.4000 | 0.4000

Factor| 1 | S-O-{Na,K,Li} [coef*(1+0.3*(NUM-1))] |-4.5800 | -4.5800

Const | | Equation Constant | | 0.2290

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

Log Kow = 0.9524

Conclusions:
The partition coefficient value of the substance sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate was estimated to be 0.95.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance sodium 6 -amino-5 -[[4 -chloro-2 -(trifluoromethyl)phenyl]azo]-4 -hydroxynaphthalene-2 -sulphonate (CAS no. 57741 -47 -6). The partition coefficient value of the substance sodium 6 -amino-5 -[[4 -chloro-2 -(trifluoromethyl)phenyl]azo]-4 -hydroxynaphthalene-2 -sulphonate was estimated to be 0.95. Based on the estimated value, the test substance sodium 6 -amino-5 -[[4 -chloro-2 -(trifluoromethyl)phenyl]azo]-4 -hydroxynaphthalene-2 -sulphonate can be considered to be hydrophilic 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 sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate was estimated to be 0.95. Thus, on the basis of logPow value, chemical sodium 6 -amino-5 -[[4 -chloro-2 -(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonatecan be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.95
at the temperature of:
25 °C

Additional 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 sodium 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate was estimated to be 0.95. Thus, on the basis of logPow value, chemical sodium 6 -amino-5 -[[4 -chloro-2 -(trifluoromethyl)phenyl]azo]-4-hydroxynaphthalene-2-sulphonate can be considered to be hydrophilic in nature.