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EC number: 229-539-1 | CAS number: 6598-63-6
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- 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.
Reference
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 <===========
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]
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