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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:
Estimated data generated using the EPI Suite model developed by the USEPA.
Reference:
Composition 0
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-amino-N-(4-aminophenyl)benzenesulphonamide
- Molecular formula : C12H13N3O2S
- Molecular weight : 263.32 g/mol
- Smiles notation : O=S(=O)(c1ccc(cc1)Nc1ccc(cc1)N)N
- InChl : 1S/C12H13N3O2S/c13-9-1-3-10(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)
- Substance type : Organic
- Physical state : Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Details on matrix:
No data available
Details on test conditions:
No data available
Computational methods:
No data available
Type:
Koc
Value:
14.25 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 1.15 (estimated by MCI method)
Details on results (HPLC method):
No data available
Adsorption and desorption constants:
No data available
Recovery of test material:
No data available
Concentration of test substance at end of adsorption equilibration period:
No data available
Concentration of test substance at end of desorption equilibration period:
No data available
Transformation products:
not specified
Details on results (Batch equilibrium method):
No data available
Statistics:
No data available

KOCWIN Program (v2.00) Results:

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

SMILES : O=S(=O)(c1ccc(cc1)Nc2ccc(cc2)N)N

CHEM : Benzenesulfonamide, 4-amino-N-(4-aminophenyl)-

MOL FOR: C12 H13 N3 O2 S1

MOL WT : 263.32

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 8.449

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.0040

Fragment Correction(s):

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

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

Corrected Log Koc .................................. : 2.6610

Estimated Koc: 458.1 L/kg <===========

Koc Estimate from Log Kow:

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

Log Kow (Kowwin estimate) ......................... : 0.20

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.0357

Fragment Correction(s):

2 Nitrogen to non-fused aromatic ring ... : -0.0432

1 Miscellaneous S(=O) group .......... : 0.1614

Corrected Log Koc .................................. : 1.1540

Estimated Koc: 14.25 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of test chemical 4-amino-N-(4-aminophenyl) benzenesulphonamide (CAS No. 16803-97-7). The soil adsorption coefficient i.e Koc value of 4-amino-N-(4-aminophenyl)benzenesulphonamide was estimated to be 14.25 L/kg (log Koc= 1.15) by means of MCI method (at 25 deg C).
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 4-amino-N-(4-aminophenyl) benzenesulphonamide (CAS No. 16803 -97 -7). The soil adsorption coefficient i.e Koc value of 4-amino-N-(4-aminophenyl)benzenesulphonamide was estimated to be 14.25 L/kg (log Koc= 1.15) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-amino-N-(4-aminophenyl)benzenesulphonamide has a negligible sorption to soil and sediment and therefore have rapid 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 4-amino-N-(4-aminophenyl) benzenesulphonamide (CAS No. 16803 -97 -7). The soil adsorption coefficient i.e Koc value of 4-amino-N-(4-aminophenyl)benzenesulphonamide was estimated to be 14.25 L/kg (log Koc= 1.15) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-amino-N-(4-aminophenyl)benzenesulphonamide has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
14.25

Additional information

Predicted data for the target key compound 4-amino-N-(4-aminophenyl) benzenesulphonamide (CAS No. 16803 -97 -7) and supporting, study were reviewed for the adsorption end point which are summarized as below:

 

In the first predicted report from 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 4-amino-N-(4-aminophenyl) benzenesulphonamide (CAS No. 16803 -97 -7). The soil adsorption coefficient i.e Koc value of 4-amino-N-(4-aminophenyl)benzenesulphonamide was estimated to be 14.25 L/kg (log Koc= 1.15) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-amino-N-(4-aminophenyl)benzenesulphonamide has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

Similarly using module (ACD (Advanced Chemistry Development)/I-Lab predictive module). The Soil Adsorption Coefficient i.e Koc value of test substance 4-amino-N-(4-aminophenyl)benzenesulphonamide was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 (at pH ranges from 0-4and 12-14). Koc 20.2, 26.0, 26.8, 26.7, 25.5, 17.4, 4.34,  (log Koc ranges from 0.6 ± 1.0 to 1.4 ± 1.0. This Koc value indicates that the test substance 4-amino-N-(4-aminophenyl)benzenesulphonamide has a negligible sorption to soil and therefore have rapid migration potential to groundwater.

 

On the basis of above overall results for target chemical 4-amino-N-(4-aminophenyl) benzenesulphonamide (CAS No. 16803 -97 -7) (from EPI suite, 2017, ACD lab) it can be concluded that the Koc value of test substance 4-amino-N-(4-aminophenyl) benzenesulphonamide has a negligible sorption to soil and therefore have rapid migration potential to groundwater.

 

[LogKoc: 1.15]