5-amino-2-anilinobenzenesulphonic acid

Adsorption / desorption

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]