1,3-Benzenedisulfonic acid, 4,4'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[6-[[5-(aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]azo]-, hexasodium salt

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

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:

WSKOW v1.42 was used to estimate the water solubility of hexasodium 4,4'-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate}

GLP compliance:

not specified

Type of method:

other: estimated data

Specific details on test material used for the study:

- Name of test material : hexasodium 4,4'-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate}
- Molecular formula : C50H44Cl2N18O24S6.6Na
- Molecular weight : 1544.3016 g/mol
- Smiles notation : CCN1C(=C(C(=C(C1=O)N=NC2=CC(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)NC3=NC(=NC(=N3)NC4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)NC6=NC(=NC(=N6)Cl)NC7=C(C=C(C(=C7)N=NC8=C(C(=C(N(C8=O)CC)[O-])C(=N)[O-])C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])Cl)C)C(=N)[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- InChl : 1S/C50H44Cl2N18O24S6/c1-5-69-41(73)35(39(53)71)19(3)37(43(69)75)67-65-27-15-25(31(97(83,84)85)17-33(27)99(89,90)91)57-49-61-45(51)59-47(63-49)55-23-11-9-21(29(13-23)95(77,78)79)7-8-22-10-12-24(14-30(22)96(80,81)82)56-48-60-46(52)62-50(64-48)58-26-16-28(34(100(92,93)94)18-32(26)98(86,87)88)66-68-38-20(4)36(40(54)72)42(74)70(6-2)44(38)76/h7-18,75-76H,5-6H2,1-4H3,(H2,53,71)(H2,54,72)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H2,55,57,59,61,63)(H2,56,58,60,62,64)/b8-7?,67-65+,68-66+
- Substance type : Organic
- Physical state : Solid

Key result

Water solubility:

960 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: Estimated data

Conclusions:

The estimated water solubility of hexasodium 4,4'-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis {6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} at 25 deg C was 960 mg/l

Executive summary:

WSKOW v1.42 was used to estimate the water solubility of hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate}.

The estimated water solubility of hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate} at 25 deg C was 960 mg/l.

Based on the estimated value, hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate} was moderately soluble in water.

Description of key information

The estimated water solubility of hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis {6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate} at 25 deg C was 960 mg/l.

Key value for chemical safety assessment

Water solubility:

960 mg/L

at the temperature of:

25 °C

Additional information

WSKOW v1.42 was used to estimate the water solubility of hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate}.

The estimated water solubility of hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate} at 25 deg C was 960 mg/l.

Based on the estimated value, hexasodium 4,4'-{ethene-1,2 -diylbis[(3 -sulfonato-4,1 -phenylene)imino(6 -chloro-1,3,5 -triazine-4,2 -diyl)imino]}bis{6 -[(5 -carbamoyl-1 -ethyl-2 -hydroxy-4 -methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazenyl]benzene-1,3 -disulfonate} was moderately soluble in water.