Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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:
4 (not assignable)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
data is from modelling databases
Qualifier:
according to guideline
Guideline:
other: estimated data
Principles of method if other than guideline:
To estimate the octanol water partition coefficient of the test substance 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid (CAS no. 94022-69-2)using OPERA V1.02
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: 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid
- IUPAC name: 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo] naphthalene-2,7-disulphonic] acid
- Molecular formula: C60H40Cl2N14O26S8
- Molecular weight: 1700.482 g/mole
- Smiles c1ccc2c(c1)ccc(c2S(=O)(=O)O)/N=N/c3c(cc4cc(cc(c4c3O)Nc5nc(nc(n5)Cl)Nc6ccc(c(c6)S(=O)(=O)O)/C=C/c7c(cccc7S(=O)(=O)O)Nc8nc (nc(n8)Cl)Nc9cc(cc1c9c(c(c(c1)S(=O)(=O)O)/N=N/c1ccc2ccccc2c1S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
- Inchl: 1S/C60H40Cl2N14O26S8/c61-55-67-57(71-59(69-55)65-41-25-33(103(79,80)81)20-30-22-45(107(91,92)93)49(51(77)47(30)41)75-73-39-18-14-27-6-1-3-8-35(27)53(39)109(97,98)99)63-32-16-12-29(44(24-32)106(88,89)90)13-17-37-38(10-5-11-43(37)105(85,86)87)64-58-68-56(62)70-60(72-58)66-42-26-34(104(82,83)84)21-31-23-46(108(94,95)96)50(52(78)48(31)42)76-74-40-19-15-28-7-2-4-9-36(28)54(40)110(100,101)102/h1-26,77-78H,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H2,63,65,67,69,71)(H2,64,66,68,70,72)/b17-13+,75-73+,76-74+
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
5.76
Temp.:
25 °C
Remarks on result:
other: other details not available
Conclusions:
The estimated LogPow of the test substance 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid (CAS no. 94022-69-2) was 5.76 dimesionless.
Executive summary:

The octanol- water partition coefficient of the test substance 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid (CAS no. 94022-69-2)was estimated using OPERA V1.02. The estimated Log Pow of the test substance 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid (CAS no. 94022-69-2) was 5.76. On the basis of log Pow value it can be concluded that test chemical is hydrophobic in nature.

Description of key information

The octanol- water partition coefficient of the test substance 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid (CAS no. 94022-69-2)was estimated using OPERA V1.02. The estimated Log Pow of the test substance 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid (CAS no. 94022-69-2) was 5.76. On the basis of log Pow value it can be concluded that test chemical is hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.76
at the temperature of:
25 °C

Additional information

The octanol- water partition coefficient of the test substance 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid (CAS no. 94022-69-2)was estimated using OPERA V1.02. The estimated Log Pow of the test substance 4,4'-[vinylenebis[(3-sulpho-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(1-sulpho-2-naphthyl)azo]naphthalene-2,7-disulphonic] acid (CAS no. 94022-69-2) was 5.76. On the basis of log Pow value it can be concluded that test chemical is hydrophobic in nature.