Sodium 2-(p-aminoanilino)-5-nitrobenzenesulphonate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

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

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

KOCWIN Program (v2.00)

GLP compliance:

not specified

Type of method:

other: estimation

Media:

soil

Specific details on test material used for the study:

Name of the test chemical: sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate
Molecular Formula: C12H10N3NaO5S
Molecular Weight: 331.283 g/mol
Smiles Notation: c1cc(ccc1N)Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
Substance type: Organic
Physical State: Solid

Radiolabelling:

not specified

Test temperature:

25 deg C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

144.2 L/kg

Temp.:

25 °C

Remarks on result:

other: Estimated via MCI method

Transformation products:

not specified

KOCWIN Program (v2.00) Results:

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

SMILES : c1cc(ccc1N)Nc2ccc(cc2S(=O)(=O)O([Na]))N(=O)(=O)

CHEM  :

MOL FOR: C12 H10 N3 O5 S1 Na1

Koc may be sensitive to pH!

--------------------------- 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 ........... : 9.770

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6928

Fragment Correction(s):

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

1  Nitro (-NO2) ......................... : -0.4889

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

Corrected Log Koc .................................. : 2.1589

 

Estimated Koc: 144.2 L/kg  <==========

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e Koc value of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) was estimated using EPI suite KOCWIN Program (v2.00) as 144.2 L/kg(log Koc=2.1589) by means of MCI method at 25 deg.C. This Koc value indicates that the substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has 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 sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) was estimated using EPI suite KOCWIN Program (v2.00) as 144.2 L/kg(log Koc=2.1589)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has 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 sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) was estimated using EPI suite KOCWIN Program (v2.00) as 144.2 L/kg(log Koc=2.1589)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:

144.2

Additional information

Results of two different predicted data for the target compound of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) and supporting weight of evidence study for its read across chemical were reviewed for the Adsorption end point which are summarized as below.

The Soil Adsorption Coefficient i.e Koc value of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) was estimated using EPI suite ( Estimation Program Interface, 2017) KOCWIN Program (v2.00) as 144.2 L/kg(log Koc=2.1589)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Another predicted Soil Adsorption Coefficient i.e Koc value of test substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS no. 14846 -08 -3) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) over entire pH scale i.e., 1-14 as Koc 1 dimensionless (log Koc= 0). This log Koc value indicates that the test substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

In a supporting weight of evidence Soil Adsorption/Mobility study was conducted for the read across chemical 4-aminobenzene-1-sulfonic acid (CAS no.121 -57 -3) to estimated Koc value by using Structure estimation method based on molecular connectivity indices. The estimated Koc value is 10 dimensionless and log Koc is 1 this log  Koc value suggests that 4-aminobenzene-1-sulfonic acid is expected  to have negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

On the basis of above results for target chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) (from EPI suite and ACD labs, 2017) and for its read across chemicals (From authoritative database HSDB) it can be concluded that the log Koc value of test substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate ranges from 0 to 2.15 indicating that the chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water

[LogKoc: 2.1589]