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EC number: 240-834-4 | CAS number: 16803-97-7
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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 : 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
- 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.
Reference
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 <===========
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]
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