4,5-dichloro-2-nitroaniline

Endpoint summary

Description of key information

Biodegradation:

Biodegradation in water:

Biodegradability of test chemical 4,5-Dichloro-2-nitroaniline is predicted using OECD QSAR tool box v.3.3 using log Kow as preimary descriptor. The test chemical 4,5-Dichloro-2-nitroaniline showed 0.44 % biodegradation by using BOD parameter  and microorganisms as inoculum in 28 days. By this value of percent biodegradation it is concluded that test chemical 4,5-Dichloro-2-nitroaniline is not readily biodegradable.

Biodegradation in soil and sediments:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 4,5-Dichloro-2-nitroaniline (CAS No: 6641 -64 -1). If released in to the environment, 13.1 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of the chemical 4,5-Dichloro-2-nitroaniline in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is high whereas the half-life period of 4,5-Dichloro-2-nitroaniline in sediment is estimated to be 541.66 days (13000 hrs).Based on this half-life value, it indicates that 4,5-Dichloro-2-nitroaniline is persistent in sediment.

Biodegradation in soil:

The half-life period of4,5-Dichloro-2-nitroaniline(CAS No: 6641 -64 -1) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 86.4 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical4,5-Dichloro-2-nitroanilinein soil is estimated to be 120 days (2880 hrs). Based on this half-life value of test chemical4,5-Dichloro-2-nitroaniline, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

Bioaccumulation:

Bioaccumulation : Aqautic/sediments:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) is 70.68 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 4,5-Dichloro-2-nitroaniline is not expected to bio accumulate in the aquatic environment.

Transport and Distribution:

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

Biodegradation:

Biodegradation in water:

Predicted data for the target compound 4,5-Dichloro-2-nitroaniline (CAS no. 6641-64-1) and supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which are summarized as below.

In a prediction biodegradability of test chemical 4,5-Dichloro-2-nitroaniline is estimated using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical 4,5-Dichloro-2-nitroaniline showed 0.44 % biodegradation by using BOD parameter  and microorganisms as inoculum in 28 days. By this value of percent biodegradation it is concluded that test chemical 4,5-Dichloro-2-nitroaniline is not readily biodegradable.

Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test chemical 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 4,5-Dichloro-2-nitroaniline is not readily biodegradable.

In a supporting weight of evidence study from authoritative database (J Check, 2017) the read across chemical 4-Chlor-2-nitroanilin (CAS no. 89-63-4) was subjected to biodegradation test by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by using three parameters that are BOD, TOC and GC. The initial concentration of read across chemical was 100 mg/L and study design is of standard type. After 2 weeks read across chemical showed 0 % degradation by all three parameters BOD, TOC and GC so it is concluded that read across chemical 4-Chlor-2-nitroanilin is not readily biodegradable.

In another supporting weight of evidence study from authoritative database (J Check, 2017) read across chemical 1,2-Dichloro-4-nitrobenzene (CAS no. 99-54-7) was subjected to biodegradation test by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by using three parameters that are BOD, TOC and GC. The initial concentration of read across chemical was 100 mg/L and study design is of standard type. After 4 weeks (28 days) read across chemical1,2-Dichloro-4-nitrobenzene showed 0.0 % degradation by BOD and TOC parameter and 7 % degradation by GC parameter in 28 days so it is concluded that read across chemical1,2-Dichloro-4-nitrobenzene is not readily biodegradable.

 

On the basis of above results for target chemical 4,5-Dichloro-2-nitroaniline (CAS no. 6641-64-1) (from OECD QSAR tool box v3.4 and EPI suite, 2017) and for its read across substance (from authoritative database), it is concluded that the test substance 4,5-Dichloro-2-nitroaniline is not readily biodegradable in nature.

Biodegradation in soil and sediments:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 4,5-Dichloro-2-nitroaniline (CAS No: 6641 -64 -1). If released in to the environment, 13.1 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of the chemical 4,5-Dichloro-2-nitroaniline in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is high whereas the half-life period of 4,5-Dichloro-2-nitroaniline in sediment is estimated to be 541.66 days (13000 hrs).Based on this half-life value, it indicates that 4,5-Dichloro-2-nitroaniline is persistent in sediment.

Biodegradation in soil:

The half-life period of4,5-Dichloro-2-nitroaniline(CAS No: 6641 -64 -1) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 86.4 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical4,5-Dichloro-2-nitroanilinein soil is estimated to be 120 days (2880 hrs). Based on this half-life value of test chemical4,5-Dichloro-2-nitroaniline, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

Bioaccumulation:

Bioaccumulation : Aqautic/sediments:

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 bioaccumulation end point which are summarized as below:

In a prediction done from BCFBAF Program (v3.00) model of EPI suite (Estimation Program Interface, 2017) the estimated bio concentration factor (BCF) for 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) is 70.68 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017 Bio-concentration Factor at range pH 1-14 of the chemical 4,5-Dichloro-2-nitroaniline( CAS no.6641-64-1) estimated to be 295 dimensionless.

Next prediction done by using Scifinder database of ACS ( American Chemical Society, 2017) The Bioconcentration factor (BCF) for test chemical 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) was predicted in aquatic organisms at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 4,5-Dichloro-2-nitroaniline at pH 1-10 and temperature 25 °C was estimated to be 133 dimensionless.

Using Chemspider-ACD/Phy chem suite ( 2017) The Bioconcentration factor (BCF) for test chemical 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) was predicted in aquatic organisms at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance 4,5-Dichloro-2-nitroaniline at pH 5.5 and pH 7.4 was estimated to be 166.57 dimensionless. 

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 bioaccumulation i.e BCF for test substance 4,5-Dichloro-2-nitroaniline (CAS no.6641 -64 -1) was estimated to be 7.34 dimensionless it is based on the 5 OECD principles.

In a supporting weight of evidence study from authoritative database (J Check, 2017) Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical 4-Chlor-2-nitroanilin (CAS no 89-63-4) on test organism Cyprinus carpio. Nominal concentrations used was 1st Concentration area: 0.1 mg/L (w/v), 2nd Concentration area: 0.01 mg/L (w/v) and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) 17.4 ppm(w/v).Thus according to static Fish Test the BCF value for read across chemical 4-Chlor-2-nitroanilin was observed to be 7.5-13.2 L/kg at dose concentration 0.1 mg/L and 8-13.4 L/kg at dose concentration 0.01 mg/L on test organism Cyprinus carpio during 6 weeks period.

In another supporting weight of evidence study from authoritative database (J Check, 2017) Bioaccumulation test was conducted for 8 weeks for determination the bioconcentration factor (BCF) of read across chemical 1,2-Dichloro-4-nitrobenzene (CAS no 99-54-7) on test organism Cyprinus carpio. Recovery ratio was Test water : 1st concentration area : 97.8 %, 2nd concentration area : 98.9 %, Fish : 93.1 %,   Limit of detection was Test water : 1st concentration area : 1.6 ng/mL, 2nd concentration area : 0.15 ng/mL, Fish : 7.4 ng/g. Vehicle used in this study was HCO-40, 1st Concentration area : 500 microg/L, 2nd Concentration area : 50 microg/L. Nominal concentrations used in the study are 1st Concentration area: 50 µg/L, 2nd Concentration area: 5 µg/L and Range finding study was carried out on Rice fish (Oryzias latipes) LC50(48h) 7.01 mg/L. Thus according to static Fish Test the BCF value for 1,2-Dichloro-4-nitrobenzene was observed to be 26-59 L/kg at dose concentration 50 µg/L and 37-65 L/kg at dose concentration 5 µg/L on test organism Cyprinus carpio during 8 weeks period on the basis of lipid content.

On the basis of above results for target chemical 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) (from EPI suite, ACD labs, and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From J Check) it can be concluded that the BCF value of test substance 4,5-Dichloro-2-nitroaniline ranges from 7.34 to 295 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4,5-Dichloro-2-nitroaniline is expected to be non-bioaccumulative in the food chain.

Transport and Distribution:

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 database) 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.