Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate

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:

WATERNT Program (v1.01) was used to estimate the water solubility of Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl] amino]-2,4,6-trimethyl-5-sulphonatophenyl] amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (CAS no. 72214-18-7)

GLP compliance:

not specified

Type of method:

other: estimated data

Specific details on test material used for the study:

- Name of test material: Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulphonatophenyl] amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate- IUPAC name: Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulphonatophenyl]amino] -9,10-dihydro-9,10-dioxoanthracene-2-sulphonate- Molecular formula: C32H26ClN7O11S3.3Na- Molecular weight: 882.193 g/mole- Smiles : [Na+].[Na+].[Na+].c1(c(cc(c2C(c3ccccc3C(c12)=O)=O)Nc1c(c(c(c(c1C)S(=O)(=O)[O-])C)Nc1nc(nc(n1)Cl)Nc1c(cccc1)S(=O)(=O)[O-])C) S(=O) (=O)[O-])N- Inchl: 1S/C32H26ClN7O11S3.3Na/c1-13-25(35-19-12-21(53(46,47)48)24(34)23-22(19)27(41)16-8-4-5-9-17(16)28(23)42)14(2)29(54(49,50)51) 15(3)26(13)37-32-39-30(33)38-31(40-32)36-18-10-6-7-11-20(18)52(43,44)45;;;/h4-12,35H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,36,37,38,39,40);;;/q;3*+1/p-3- Substance type: Organic- Physical state: Solid powder

Key result

Water solubility:

0 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: estimated value

Remarks:

by WATERNT Program

Conclusions:

The estimated water solubility of the Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino] -2,4,6-trimethyl -5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (CAS no. 72214-18-7) at 25 deg C was 8.8218e-007 mg/l.

Executive summary:

WATERNT Program (v1.01) was used to estimate the water solubility of the given test substance.

The estimated water solubility of the Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino] -2,4,6-trimethyl -5-sulphonatophenyl] amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (CAS no. 72214-18-7) at 25 deg C was 8.8218e-007 mg/l.

Based on the estimated value, the given test substance is considered to be insoluble in water.

Description of key information

The estimated water solubility of the Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino] -2,4,6-trimethyl -5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (CAS no. 72214-18-7) at 25 deg C was 8.8218e-007  mg/l.

Key value for chemical safety assessment

Water solubility:

0 mg/L

at the temperature of:

25 °C

Additional information

WATERNT Program (v1.01) was used to estimate the water solubility of the given test substance.

The estimated water solubility of the Trisodium 1-amino-4-[[3-[[4-chloro-6-[(sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino] -2,4,6-trimethyl -5-sulphonatophenyl] amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (CAS no. 72214-18-7) at 25 deg C was 8.8218e-007 mg/l.

Based on the estimated value, the given test substance is considered to be insoluble in water.