1,1'-(4-chlorobutylidene)bis[4-fluorobenzene]

Endpoint summary

Description of key information

Biodegradation:

Biodegradation in water:

Biodegradability of test chemical is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) showed 0.20 % biodegradation in 28 days by BOD parameter and microorganisms as inoculum. This percent biodegradation value is very less so it is concluded that this test chemical is not readily biodegradable.

Biodegradation in water 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 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No. 3312 -04 -7). If released in to the environment, 1.56 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of the chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene in water is estimated to be 180 days (4320 hrs). The half-life (180 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 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene in sediment is estimated to be 1620.833 days (38900 hrs). Based on this half-life value, it indicates that the chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene is persistent in sediment as well.

Biodegradation in soil:

The half-life period of1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(CAS No.3312 -04 -7) 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, 62.5% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzenein soil is estimated to be 360 days ( 8640 hrs). Based on this half-life value of1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene, it is concluded that the chemical is persistent in the soil environment and the exposure risk to soil dwelling animals is high.

Bioaccumulation:

Bioaccumulation in aqauatic and sediments:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) is 3056 L/kg wet-wt which exceeds the bioconcentration threshold of 2000.Thus it is concluded that the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene is expected to bio accumulate in the aquatic environment.

Transport and Distribution:

Adsorption / desorption:

The Soil Adsorption Coefficient i.e Koc value of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 249600 L/kg (log Koc=5.3972)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Additional information

Biodegradation:

Biodegradation in water:

Predicted data for target compound 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) and supporting weight of evidence studies for its closest read across chemicals with log Kow as a primary descriptor were reviewed for the biodegradation endpoint which are summarized as below.

Biodegradability of test chemical is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) showed 0.20 % biodegradation in 28 days by BOD parameter and microorganisms as inoculum. This percent biodegradation value is very less so it is concluded that this test chemical is not readily biodegradable.

 

 In another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) BIOWIN v4.10. The biodegradation potential of the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no. 3312 -04 -7) 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 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzeneis expected to be not readily biodegradable.

 

In the supporting weight of evidence study from authoritative database ( j check 2017). The read across chemical 6-chloro-2-N-ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine ( CAS no. 1912-24-9) was subjected to biodegradation test by taking activated sludge as a inoculums at 30 mg/L concentration . Biodegradation was analysed by using two parameters BOD and HPLC. The initial concentration of test chemical was 100 mg/L and study design is of standard type. After 4 weeks( 28 days) chemical 6-chloro-2-N-ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine showed 1% biodegradation by BOD and HPLC parameters. So it is concluded that the read across chemical 6-chloro-2-N-ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine is not readily biodegradable.

 

In another supporting weight of evidence study from same source as stated above biodegradation experiment was carried out for read across chemical (chlorodiphenylmethyl)benzene ( CAS no. 76-83-5) by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD and HPLC parameter. The initial concentration of test chemical was 100 mg/L and study design is of standard type. After 4 weeks (28 days) test chemical showed 0% biodegradation by BOD and HPLC. So it is concluded that read across chemical (chlorodiphenylmethyl)benzene is not readily biodegradable.

 

All the studies stated above showed same results i.e., test chemical is not readily biodegradable. Therefore on the basis of above results for target chemical1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) from ( EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across substances ( from authoritative database) it is concluded that the target chemical1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene is be expected to be not readily biodegradable.

Biodegradation in water 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 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No. 3312 -04 -7). If released in to the environment, 1.56 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of the chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene in water is estimated to be 180 days (4320 hrs). The half-life (180 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 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene in sediment is estimated to be 1620.833 days (38900 hrs). Based on this half-life value, it indicates that the chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene is persistent in sediment as well.

Biodegradation in soil:

The half-life period of1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(CAS No.3312 -04 -7) 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, 62.5% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzenein soil is estimated to be 360 days ( 8640 hrs). Based on this half-life value of1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene, it is concluded that the chemical is persistent in the soil environment and the exposure risk to soil dwelling animals is high.

Bioaccumulation:

Bioaccumulation in aqauatic and sediments:

Different predicted data has been reviwed for bioaccumulation end point of target chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7)

and their results are summarized as below.

First prediction done from BCFBAF Program (v3.00) model of Estimation program Interface (EPI suite), 2017. The estimated bio concentration factor (BCF) for 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) is 3056 L/kg wet-wt .

Next prediction done by using Bio-concentration Factor (v12.1.0.50374) module ofACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).Bio-concentration Factor  at  pH 1-14  of the chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene ( CAS no.3312 -04 -7) estimated to be 8764 dimensionless.

Another predicted data was estimated using Sci Finder database ( American Chemical Society (ACS), 2017).The Bioconcentration factor (BCF) for test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) was predicted in aquatic organisms at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzenewas estimated to be 10700 dimensionless.  

By using 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 substance1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene ( CAS no. 3312 -04 -7)was estimated to be 10200 dimensionless . The predicted BCF result based on the 5 OECD principles.

One more prediction done by using Chemspider-ACD/Phychem suite( 2017) prediction model.The Bioconcentration factor (BCF) for test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene  (CAS No: 3312-04-7) was predicted in aquatic organisms at pH 5.5 and pH 7.4. The Bioconcentration factor (BCF) of test substance1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene at pH 5.5  and 7.4 was estimated to be 4478.24 dimensionless.

On the basis of above results for target chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (from EPI suite, ACD labs, Sci Finder database, CompTox Chemistry Dashboard and ChemSpider, 2017) it can be concluded that the BCF value of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene ranges from 3056 -10700 which exceeds the bioconcentration threshold of 2000, indicating that the chemical1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzeneis expected to bioaccumulate in the food chain.

Transport and Distribution:

Adsorption / desorption:

Some different predicted data for Adsorption/ desorption endpoint of target chemical1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-

has been studied and their results are summarized as below.

In a prediction done using the KOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017.The Soil Adsorption Coefficient i.e Koc value of 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) was estimated as Koc 249600 L/kg (log Koc=5.3972)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has a very strong sorption to soil and sediment.

Another prediction done by using Adsorption Coefficient module (v12.1.0.50374) program of(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).

The Soil Adsorption Coefficient i.e Koc value of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene ( CAS no.3312 -04 -7) was estimated as Koc 23109 (log Koc= 4.3637). This log Koc value indicates that the 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has a strong sorption to soil and sediment.

Next prediction done using Sci Finder database ( American Chemical Society ( ACS) 2017).Soil Adsorption/Mobility study was conducted for the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) to estimate its Koc value at pH 1-10 and temperature 25 °C. The adsorption coefficient i.e Koc value of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene at pH 1-10 and temperature 25 °C was estimated to be 26600 (log koc: 4.424). This Koc value at pH 1-10 and temperature 25 °C indicates that the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has very strong sorption to soil and sediment.

And by using Chemspider - ACD/PhysChem Suite 2017.Soil Adsorption/Mobility study was conducted for the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS No: 3312-04-7) to estimate its Koc value. The adsorption coefficient i.e Koc value of test substance 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene at pH 5.5 and pH 7.4 was estimated to be 14290 (log koc:4.1550). This Koc value at pH 5.5 and pH 7.4 indicates that the test chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene has strong sorption to soil and sediment.

One more 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 substance1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(CAS no.3312 -04 -7) was estimated to be 23800 L/kg (log Koc = 4.3765) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzenehas a stronge sorption to soil and sediment.

By compiling all the results of predicted data stated above (from EPI suite, ACD labs, SciFinder, and ChemSpider database ,2017) for target chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene (CAS no.3312 -04 -7) it can be concluded that the Koc value ranges from 14290.28 to 249600 and log koc ranges from 4.1550 to 5.3972. These log Koc values indicate that the target chemical 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene(CAS no.3312 -04 -7) has strong to very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.