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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
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: Modeling 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 : 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid
- Molecular formula : C44H35N13O11S3
- Molecular weight : 1018.0385 g/mol
- Smiles notation : c1cc(ccc1Nc2ccc(cc2S(=O)(=O)O)/N=N/c3c(cc4ccc(cc4c3O)/N=N/c5ccc(cc5N)N)S(=O)(=O)O)/N=N/c6c(cc7ccc(cc7c6O)/N=N/c8ccc(cc8N)N)S(=O)(=O)O
- InChl : 1S/C44H35N13O11S3/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)/b54-51+,55-52+,56-50+,57-53+
- Substance type : Organic
- Physical state : Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
10 000 000 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 12.2403 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : c1cc(ccc1Nc2ccc(cc2S(=O)(=O)O)N=Nc3c(cc4ccc(cc4c3O)N=Nc5ccc(cc5N)N)S(

=O)(=O)O)N=Nc6c(cc7ccc(cc7c6O)N=Nc8ccc(cc8N)N)S(=O)(=O)O

CHEM :

Koc may be sensitive to pH!

MOL WT : 1018.03

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 33.510

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 18.0687

Fragment Correction(s):

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

4 Azo (-N=N-) ......................... : -2.5901

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

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

Corrected Log Koc .................................. : 12.2403

Estimated Koc: 1e+010 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene- 2-sulphonic acid was estimated to be 10000000000 L/kg (log Koc=12.2403) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4- diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Executive summary:

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene- 2 -sulphonic acid (CAS No. 76186 -07 -7). The soil adsorption coefficient i.e Koc value of 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene- 2 -sulphonic acid was estimated to be 10000000000 L/kg (log Koc=12.2403)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diamino phenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Description of key information

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene- 2 -sulphonic acid (CAS No. 76186 -07 -7). The soil adsorption coefficient i.e Koc value of 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene- 2 -sulphonic acid was estimated to be 10000000000 L/kg (log Koc=12.2403)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diamino phenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
10 000 000 000

Additional information

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene- 2 -sulphonic acid (CAS No. 76186 -07 -7). The soil adsorption coefficient i.e Koc value of 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene- 2 -sulphonic acid was estimated to be 10000000000 L/kg (log Koc=12.2403)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diamino phenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

[LogKoc: 12.2403]

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