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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimated data generated using the EPI Suite model developed by the USEPA
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Estimation done using KOCWIN Program (v2.00)
GLP compliance:
no
Type of method:
other: MCI Method
Media:
soil
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
92.85
Temp.:
25 °C
Remarks on result:
other: Log koc=1.96778 (Estimated via MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : O=S(=O)(O)c(c(Nc(cccc1)c1)ccc2N)c2

CHEM : Benzenesulfonic acid, 5-amino-2-(phenylamino)-

MOL FOR: C12 H12 N2 O3 S1

Koc may be sensitive to pH!

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 8.465

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.0128

Fragment Correction(s):

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

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

Corrected Log Koc .................................. : 1.9678

Estimated Koc: 92.85 L/kg

Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 5-amino-2-anilinobenzenesulfonic acid was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 92.85 L/kg(log Koc=1.96778) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 5-amino-2-anilinobenzenesulfonic acid has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 5-amino-2-anilinobenzenesulfonic acid was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 92.85 L/kg(log Koc=1.96778) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 5-amino-2-anilinobenzenesulfonic acid has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 5-amino-2-anilinobenzenesulfonic acid was estimated using EPI suite  KOCWIN Program (v2.00) program as Koc 92.85 L/kg(log Koc=1.96778)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 5-amino-2-anilinobenzenesulfonic acid has a Low sorption to soil and  sediment and therefore have moderate migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
92.85

Additional information

Experimental and Predicted data of adsorption endpoint for the target chemical 5-amino-2-anilinobenzenesulphonic acid (Cas no. 91-30-5) and its read across chemical were reviewed to summarize as follows:  

From predicted model EPI suite 2016 indicate that the soil adsorption coefficient (Koc) value of chemical 5-amino-2-anilinobenzenesulphonic acid is estimated to be 92.85 L/kg (log KOC = 1.96778) by means of MCI method at 25 deg.C, indicating that it is has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Above prediction for target was supported by experimental study (HSDB database; 2016) of read across 2-aminonaphthalene-1-sulphonic acid (CAS no. 81-16-3) which indicate that the adsorption coefficient (Koc) of substance 2-aminonaphthalene-1-sulphonic acid was determined to be 220 using a structure estimation method based on molecular connectivity indices. This Koc value suggests that 2-amino-1-naphthalenesulfonic acid is expected to have moderate mobility in soil.

Based on the both result it was concluded that the target chemical 5-amino-2-anilinobenzenesulphonic acid (Cas no. 91-30-5) was expected to have moderate mobility in soil and sediment.

[LogKoc: 1.96778]