Registration Dossier

Physical & Chemical properties

Partition coefficient

Currently viewing:

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 databases EPI Suite
Reference:
Composition 0
Composition 0
Qualifier:
equivalent or similar 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 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] (CAS no. 67990-27-6)
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 : 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] / C.I. Solvent Yellow 107
- IUPAC name : 2-[(E)-2-(4-{4-[(E)-2-(2-hydroxy-5-nonylphenyl)diazen-1-yl]-3-methylphenyl}-2-methylphenyl)diazen-1-yl]-4-nonylphenol
- Molecular formula : C44H58N4O2
- Molecular weight : 674.9682 g/mol
- Smiles notation: CCCCCCCCCC1=CC(=NNC2=C(C=C(C=C2)C3=CC(=C(C=C3)NN=C4C=C(C=CC4=O)CCCCCCCCC)C)C)C(=O)C=C1
- InChl : 1S/C44H58N4O2/c1-5-7-9-11-13-15-17-19-35-21-27-43(49)41(31-35)47-45-39-25-23-37(29-33(39)3)38-24-26-40(34(4)30-38)46-48-42-32-36 (22-28-44(42)50)20-18-16-14-12-10-8-6-2/h21-32,49-50H,5-20H2,1-4H3/b47-45+,48-46+
- Substance type: Organic
- Physical state: Solid (Off white to slight yellow)
Analytical method:
other: estimated data
Key result
Type:
log Pow
Partition coefficient:
18.48
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] was estimated to be 18.48 dimensionless.

KOWWIN Program (v1.68) Results:

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

 

Log Kow(version 1.68 estimate): 18.48

SMILES : Oc(ccc(c1)CCCCCCCCC)c1N=Nc(c(cc(c(ccc(N=Nc(c(O)ccc2CCCCCCCCC)c2)c3C)c

3)c4)C)c4

CHEM  : Phenol, 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-

nonyl-

MOL FOR: C44 H58 N4 O2

MOL WT : 674.98

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

TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892

Frag | 16 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.8576

Frag | 24 | Aromatic Carbon                          | 0.2940 | 7.0560

Frag | 2 | -OH    [hydroxy, aromatic attach]       |-0.4802 | -0.9604

Frag | 2 | -N=N- [Azo]                             | 0.3541 | 0.7082

Factor| 2 | Ring reaction -> -OH ortho to Azo       | 0.7000**| 1.4000

Const |    | Equation Constant                        |        | 0.2290

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

NOTE |    | An estimated coefficient (**) used                 |

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

Log Kow  = 18.4796

Conclusions:
The estimated logPOW of the test substance 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] was 18.48 dimensionless.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] (CAS no. 67990 -27 -6). The estimated logPOW of the test substance 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] was 18.48 dimensionless. Based on the estimated value, the test substance 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] can be considered hydrophobic in nature.

Description of key information

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] (CAS no. 67990 -27 -6). The estimated logPOW of the test substance 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] was 18.48 dimensionless. Based on the estimated value, the test substance 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] can be considered hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
18.48
at the temperature of:
25 °C

Additional information

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] (CAS no. 67990 -27 -6). The estimated logPOW of the test substance 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] was 18.48 dimensionless. Based on the estimated value, the test substance 2,2'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4-nonylphenol] can be considered hydrophobic in nature.