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

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption

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:

Estimated data generated using the EPI Suite model developed by the USEPA

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

Prediction done using KOCWIN Program (v2.00)

GLP compliance:

not specified

Type of method:

other: MCI Method

Media:

soil

Specific details on test material used for the study:

- Name of test material (as cited in study report): 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 : C25H18Cl3N9O10S3.3Na
- Molecular weight : 872.974 g/mol
- Smiles notation : c1(\N=N\c2c(n(c3cc(c(S([O-])(=O)=O)cc3Cl)Cl)nc2C)O)cc(ccc1S(=O)(=O)[O-])Nc1nc(nc(n1)Cl)Nc1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
- InChl : 1S/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41;;;/h2-10,38H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;;/q;3*+1/p-3
- Substance type:Organic
- Physical state: Solid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

872 700 000 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc=8.940 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : O([Na])S(=O)(=O)c2c(cc(c(c2)CL)n3c(c(c(n3)C)N=Nc4cc(ccc4S(=O)(=O)O([N

a]))Nc5nc(nc(n5)CL)Nc1ccc(cc1)S(=O)(=O)O)O([Na]))CL

CHEM : Benzenesulfonic acid, 4-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-tri

Koc may be sensitive to pH!

MOL FOR: C25 H15 CL3 N9 O10 S3 Na3

MOL WT : 872.96

--------------------------- KOCWIN v2.00 Results ---------------------------

NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 23.201

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 12.6943

Fragment Correction(s):

2 Nitrogen to non-fused aromatic ring ... : -1.0450

1 Azo (-N=N-) ......................... : -0.6475

1 Pyridine ring ......................... : -0.3080

1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000

* Poly-Chlorinated Aromatic ............. : 0.3438

1 Aromatic Hydroxy (aromatic-OH) ....... : -0.0966

Corrected Log Koc .................................. : 8.9408

Estimated Koc: 8.727e+008 L/kg

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e Koc value 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 estimated using EPI suite KOCWIN Program (v2.00) as Koc 872700000 L/kg (log Koc = 8.940) by means of MCI method at 25 deg.C.

Executive summary:

The Soil Adsorption Coefficient i.e Koc value 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 estimated using EPI suite  KOCWIN Program (v2.00) as Koc 872700000 L/kg (log Koc = 8.940)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 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 has very strong to soil and sediment and therefore have negligible migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value 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 estimated using EPI suite  KOCWIN Program (v2.00) as Koc 872700000 L/kg (log Koc = 8.940)  by means of MCI method at 25 deg.C.

Key value for chemical safety assessment

Koc at 20 °C:

872 700 000

Additional information

The Soil Adsorption Coefficient i.e Koc value 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 estimated using EPI suite  KOCWIN Program (v2.00) as Koc 872700000 L/kg (log Koc = 8.940)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 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 has very strong to soil and sediment and therefore have negligible migration potential to groundwater.

[LogKoc: 8.94]