Trisodium 4-[[4-chloro-6-[(4-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[[1-(2,5-dichloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]benzenesulphonate

Partition coefficient

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 EPISUITE

Qualifier:

equivalent or similar 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 trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl- 5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate

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 the test material: Cibacron Brilliant Yellow 3G-P
- IUPAC name: trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl- 5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate
- Molecular formula: C25H18Cl3N9O10-S3.3Na
- Molecular weight: 872.974 g/mol
- Substance type: Organic
- Physical state: Solid
SMILES:CC1C(N=Nc2cc(Nc3nc(Nc4ccc(S(=O)(=O)O{-}.[Na]{+})cc4)nc(Cl)n3)ccc2S(=O)(=O)O{-}.[Na]{+})C(=O)N(c2cc(Cl)c(S(=O)(=O)O{-}.[Na]{+})cc2Cl)N=1

Key result

Type:

log Pow

Partition coefficient:

-4.47

Remarks on result:

other: estimated data

Conclusions:

The estimated octanol water partition coefficient [logPow] of trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl- 5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate was -4.47

Executive summary:

KOWWIN v1.68 was used to estimate the octanol water partition coefficient of trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl- 5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonateThe estimated octanol water partition coefficient [logPow] of trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl- 5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate was -4.47.

Description of key information

KOWWIN v1.68 was used to estimate the octanol water partition coefficient of trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl- 5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonateThe estimated octanol water partition coefficient [logPow] of trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl- 5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate was -4.47.

Key value for chemical safety assessment

Log Kow (Log Pow):

-4.47

Additional information

KOWWIN v1.68 was used to estimate the octanol water partition coefficient of trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl- 5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonateThe estimated octanol water partition coefficient [logPow] of trisodium 2,5-dichloro-4-(4-{[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazenyl}-3-methyl- 5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonate was -4.47.