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Environmental fate & pathways

Adsorption / desorption

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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 ( IUPAC):4,5-Dichloro-2-nitroaniline
Molecular formula:C6H4Cl2N2O2
Molecular weight: 207.016 g/mol
Smilies:Nc1cc(Cl)c(Cl)cc1[N+]([O-])=O
Inchi:1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
Substance type: Organic
Radiolabelling:
not specified
Test temperature:
25 deg C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
292.3 L/kg
Temp.:
25 °C
Remarks on result:
other: log Koc= 2.4659 Estimated via MCI method
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : Nc1cc(CL)c(CL)cc1N(=O)(=O)

CHEM  :

MOL FOR: C6 H4 CL2 N2 O2

MOL WT : 207.02

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 5.520

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.4772

Fragment Correction(s):

1  Nitrogen to non-fused aromatic ring ... : -0.5225

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

Corrected Log Koc .................................. : 2.4659

 

Estimated Koc: 292.3 L/kg  <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 4,5-Dichloro-2-nitroanilinee (CAS No: 6641-64-1) was estimated using EPI suite KOCWIN Program (v2.00) as 292.3 L/kg(log Koc= 2.4659) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4,5-Dichloro-2-nitroaniline has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 4,5-Dichloro-2-nitroanilinee (CAS No: 6641-64-1) was estimated using EPI suite KOCWIN Program (v2.00) as 292.3 L/kg(log Koc= 2.4659)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4,5-Dichloro-2-nitroaniline has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 4,5-Dichloro-2-nitroanilinee (CAS No: 6641-64-1) was estimated using EPI suite KOCWIN Program (v2.00) as 292.3 L/kg(log Koc= 2.4659)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4,5-Dichloro-2-nitroaniline has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
292.3

Additional information

Various predicted data for the target compound 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) 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 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) was estimated using EPI suite KOCWIN Program (v2.00) as 292.3 L/kg(log Koc= 2.4659)  by means of MCI method at 25 deg.C.

Another predictedSoil Adsorption Coefficient i.e Koc value of test substance 4,5-Dichloro-2-nitroaniline( CAS no. 6641-64-1) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017as Koc 2039 dimensionless (log Koc= 3.3094).

Next prediction done by using Sci Finder database of ACS (American Chemical Society, 2017) the soil adsorption co-efficient i.e.,  Koc value of test chemical 4,5-Dichloro-2-nitroaniline (CAS no. 6641 -64 -1) was estimated to be 1150 ( log Koc =3.0606) at pH 1-10 at temperature 25 deg.C.

Using Chemspider-ACD/Phy chem suite of Royal Society of chemistry the soil adsorption co-efficient i.e., Koc value of test substance 4,5-Dichloro-2-nitroaniline (CAS no 6641 -64 -1) was estimated to be 1354.63 dimensionless (log Koc=3.1318) at pH 5.5 and 7.4 and temperature 25 deg.C

 Last prediction done from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the adsorption coefficient i.e KOC for test substance 4,5-Dichloro-2-nitroaniline (CAS no.6641 -64 -1) was estimated to be 534L/kg (log Koc = 2.727) it is based on the 5 OECD principles.

In a supporting weight of evidence study from authoritative database HSDB (Hazardous substance Databank, 2017) The Koc value for read across chemical 4-Chlor-2-nitroanilin (CAS no.89-63-4) is estimated by using estimated log Kow 2.72 and regression derived equation. The estimated Koc value is 720 dimensionless and log Koc is 2.8573.

In another supporting weight of evidence study from authoritative database HSDB (Hazardous substance Databank, 2017) The Koc value for read across chemical1,2-Dichloro-4-nitrobenzene (CAS no.99-54-7) is determined by using using sediment from Yangste river in china. The observed Koc value is 390 dimensionless and log Koc is 2.5910.

On the basis of above results for target chemical substance 4,5-Dichloro-2-nitroanilinee (CAS No: 6641-64-1) (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals ( From authoritative databse) it can be concluded that the Koc value of test substance 4,5-Dichloro-2-nitroaniline ranges from 292.3 to 2039 dimensionless (log Koc range =2.4659-3.3094) Thus by considering Koc value range it is concluded that the test substance 4,5-Dichloro-2-nitroanilinee has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

[LogKoc: 2.4659]