Registration Dossier
Registration Dossier
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EC number: 229-657-3 | CAS number: 6641-64-1
Endpoint summary
Administrative data
Description of key information
Adsorption/desorption:
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.
Additional information
Adsorption/desorption:
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.
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