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Environmental fate & pathways

Adsorption / desorption

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Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption: screening
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 computational model developed by USEPA
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: estimation
Media:
soil
Specific details on test material used for the study:
- Name of test material: Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate
- IUPAC name: trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate
- Molecular formula: C34H21N6Na3O11S2
- Molecular weight: 822.673 g/mole
- Smiles : c12c(cc(c(c2S(=O)(=O)[O-])\N=N\c2ccc(cc2)C(=O)[O-])O)cc(NC(=O)Nc2cc3cc(S(=O)(=O)[O-])c(\N=N\c4ccccc4)c(c3cc2)O)cc1.[Na+].[Na+].[Na+]
- Inchl: 1S/C34H24N6O11S2.3Na/c41-27-16-19-14-24(11-13-26(19)32(53(49,50)51)29(27)39-38-22-8-6-18(7-9-22)33(43)44)36-34(45)35-23-10-12-25-20(15-23)17-28(52(46,47)48)30(31(25)42)40-37-21-4-2-1-3-5-21;;;/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-38+,40-37+;;;
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
10 810 000 L/kg
Temp.:
25 °C
Remarks on result:
other: log Koc= 7.0338 Estimated via MCI method
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : c52c(O)c(N=Nc6ccc(C(=O)O([Na]))cc6)c(S(=O)(=O)O([Na]))cc5cc(NC(=O)Nc1

cc3cc(S(=O)(=O)O([Na]))c(N=Nc4ccccc4)c(c3cc1)O)cc2

CHEM : Benzoic acid, 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulfo-2-n

Koc may be sensitive to pH!

MOL FOR: C34 H21 N6 O11 S2 Na3

MOL WT : 822.67

--------------------------- 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 ........... : 25.079

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 13.6733

Fragment Correction(s):

1 Nitrogen to non-fused aromatic ring ... : -0.5225

1 Urea (N-CO-N) ....................... : -1.0038

* Organic Acid (-CO-OH) ............... : -1.6249

2 Azo (-N=N-) ......................... : -1.2951

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

2 Aromatic Hydroxy (aromatic-OH) ....... : -0.1932

Corrected Log Koc .................................. : 7.0338

Estimated Koc: 1.081e+007 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No:6598-63-6) was estimated using EPI suite KOCWIN Program (v2.00) as 10810000 L/kg(log Koc= 7.0338) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate has very strong sorption to soil and sediment and therefore has negligible migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No:6598-63-6) was estimated using EPI suite KOCWIN Program (v2.00) as 10810000 L/kg(log Koc= 7.0338)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate has very strong sorption to soil and sediment and therefore has negligible migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No:6598-63-6) was estimated using EPI suite KOCWIN Program (v2.00) as 10810000 L/kg(log Koc= 7.0338)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate has very strong sorption to soil and sediment and therefore has negligible migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
10 810 000

Additional information

Two different predicted data study were done for target chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate (CAS No:6598-63-6) and their results are summarized below for adsorption endpoint.

 

In first study the Soil Adsorption Coefficient i.e Koc value of Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate was estimated using Estimation Program Interface (EPI suite, 2017) KOCWIN Program (v2.00) as 10810000 L/kg(log Koc= 7.0338)  by means of MCI method at 25 deg.C.

 

 Another study was one from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the adsorption coefficient i.e KOC for test substanceTrisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate(CAS no. 6598 -63 -6) was estimated to be 137000 L/kg (log Koc = 5.1367) .The predicted KOC result based on the 5 OECD principles.

 

On the basis of results of both the studies it is concluded that the test substance Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate has a very strong sorption to soil and sediment and therefore has negligible migration potential to ground water.

[LogKoc: 7.0338]