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Adsorption / desorption

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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:
Data is from computational model developed by USEPA
Reference:
Composition 1
Qualifier:
according to
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt
- IUPAC name: 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium
- Molecular formula: C16H18N4O10S3.x-Na
- Molecular weight: 566.4984 g/mole
- Smiles:S(=O)(=O)(c1cc(c(cc1N)NC(=O)C)/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1)[O-].[Na+].[Na+]
- Inchl: 1S/C16H18N4O10S3.2Na/c1-10(21)18-14-8-13(17)16(32(24,25)26)9-15(14)20-19-11-2-4-12(5-3-11)31(22,23)7-6-30-33(27,28)29;;/h2-5,8-9H,6-7,17H2,1H3,(H,18,21)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+;;
- Substance type: Organic
- Physical state: solid powder
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
13.5 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 1.1302 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : S(=O)(=O)(c2cc(c(cc2N)NC(=O)C)N=Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O([Na]))c

c1)O([Na])

CHEM  :

Koc may be sensitive to pH!

MOL WT : 566.49

--------------------------- 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 ........... : 15.082

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.4621

Fragment Correction(s):

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

1  N-CO-C (aliphatic carbon) ............ : -1.0277

1  Sulfone (-C-SO2-C-) ................. : -1.3136

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

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

1  Miscellaneous S(=O) group .......... : -1.2980

Corrected Log Koc .................................. : 1.1302

 

Estimated Koc: 13.5 L/kg  <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS No. 94158-82-4) was estimated using EPI suite KOCWIN Program (v2.00) as 13.5 L/kg (log Koc= 1.1302) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium has negligible sorption to soil and therefore have rapid migration potential to ground water.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS No. 94158 -82 -4) was estimated using EPI suite KOCWIN Program (v2.00) as 13.5 L/kg (log Koc= 1.1302) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium has negligible sorption to soil and therefore have rapid migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS No. 94158-82-4) was estimated using EPI suite KOCWIN Program (v2.00) as 13.5 L/kg (log Koc= 1.1302) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium has negligible sorption to soil and therefore have rapid migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
13.5
Log Koc at 20 °C:
1.13

Additional information

Results of two different predicted data for the target compound of 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS No. 94158-82-4) were reviewed for the Adsorption end points which are summarized as below.

First prediction done by using EPI suite KOCWIN Program (v2.00) the Soil Adsorption Coefficient i.e. Koc value of test chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS No. 94158-82-4) was estimated to be 13.5 L/kg (log Koc= 1.1302) by means of MCI method at 25 deg. C.

In a supporting study another prediction done by using Adsorption Coefficient module (v12.1.0.50374) program of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module the Soil Adsorption Coefficient i.e Koc value of test substance 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS no. 94158-82-4) was estimated as Koc 1.0 dimensionless (log Koc= 0).

On the basis of above results for target chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS No. 94158-82-4)(from EPI suite and ACD labs, 2017) it can be concluded that the log Koc value of test substance 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium ranges from 0 to 1.15 indicating that the chemical has negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.