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Diss Factsheets

Environmental fate & pathways

Endpoint summary

Administrative data

Description of key information

Biodegradation in water

Biodegradability of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (CAS no. 39577 -43 -0) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 0.76% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine was estimated to be not readily biodegradable in water.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine (CAS No. 39577 -43 -0). If released in to the environment, 6.01% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine 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 moderate to high whereas the half-life period of 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine in sediment is estimated to be 1620.833 days (38900 hrs). Based on this half-life value, it indicates that 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is persistent in sediment.

Biodegradation in soil

The half-life period of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (CAS No. 39577-43 -0) 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, 92.8% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine in soil is estimated to be 360 days (8640 hrs). Based on this half-life value of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine, it is concluded that the chemical is persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to high.

Bioaccumulation: aquatic / sediment

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is 116.4 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is not expected to bioaccumulate in the food chain.

Adsorption / desorption

The Soil Adsorption Coefficient i.e Koc value of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated using EPI suite  KOCWIN (v2.00) program as 2169 L/kg (log Koc=3.33) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Additional information

Biodegradation in water

Various predicted data for the target compound 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (CAS No. 39577-43-0) and various supporting weight of evidence studies for its read across substances were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine(CAS No. 39577-43-0) was estimated.Test substance undergoes 0.76% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine was estimated to be not readily biodegradable in water.

 

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine (CAS No. 39577-43-0) in the presence of mixed populations of environmental microorganisms was estimated.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-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is expected to be not readily biodegradable.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical 9 -(2 -carboxyphenyl)-3,6 -bis(diethylamino) xanthenium chloride (CAS no. 81 -88 -9), biodegradation in water screening test is conducted for 4 weeks (28 days) for evaluating the biodegradability of read across substance 9 -(2 -carboxyphenyl)-3,6 -bis(diethylamino)xanthenium chloride. Concentration of inoculum i.e, sludge was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of read across substance is determined to be 0, 2 and 7% degradation by BOD, TOC removal and UV-Vis parameter in 28 days. Thus, based on percentage degradation, substance 9 -(2 -carboxyphenyl)-3,6 -bis (diethylamino)xanthenium chloride is considered to be not readily biodegradable in nature.

 

For the another read chemical 4,4'-methylenebis(N,N-dimethylaniline) (CAS no. 101-61-1), biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 4,4'-methylenebis(N,N-dimethylaniline) (J-CHECK, 2017). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of read across substance was determined to be 0 and 1% degradation by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 4,4'-methylenebis(N,N-dimethyl aniline) is considered to be not readily biodegradable in nature.

 

On the basis of above results for target chemical1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine(CAS No. 39577-43-0)(from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, 2017), it can be concluded that the test substance 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine can be expected to be not readily biodegradable in nature.

 

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine (CAS No. 39577 -43 -0). If released in to the environment, 6.01% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine 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 moderate to high whereas the half-life period of 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine in sediment is estimated to be 1620.833 days (38900 hrs). Based on this half-life value, it indicates that 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is persistent in sediment.

Biodegradation in soil

The half-life period of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (CAS No. 39577-43 -0) 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, 92.8% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine in soil is estimated to be 360 days (8640 hrs). Based on this half-life value of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine, it is concluded that the chemical is persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to high.

On the basis of available information, the test substance 1 -(3 -chlorophenyl)-4 -(3 -chloropropyl)piperazine can be considered to be not readily biodegradable in nature.

 

Bioaccumulation: aquatic / sediment

Five different predicted results from validated models for bioaccumulation (BCF) endpoint of target chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (Cas no. 39577-43-0) were summarized as follows:

 

First prediction done using BCFBAF (v3.00) model indicate the estimated bio concentration factor (BCF) for 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is 116.4 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is not expected to bio accumulate in the aquatic environment.

From PBT profiler prediction database, the Bioaccumulation factor (BCF) for test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated to be 120 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000. 

Another validated prediction by ACD (Advanced Chemistry Development)/I-Lab; Algorithm Version: v5.0.0.184 using Bio-concentration Factor (v12.1.0.50374) module; 2017 indicate the bio-concentration Factor over the entire pH scale 1-14 of the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine estimated to be in the range 1 to 412 (dimentionless).This value indicates that the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine found to be non-accumulative in aquatic organisms.

Further, an estimation 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) indicate  the bioaccumulation i.e BCF for test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine to be 100 dimensionless. The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine non-bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Last study from Scifinder database indicate the Bioconcentration factor (BCF) for target chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was predicted to be 1-121 at pH range 1-10 and temperature 25 deg.C.Based on the BCF concentration at all range of pH it is concluded that the test chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Thus based on the above information for bioaccumulation endpoint, it can be concluded that the BCF of the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (Cas no. 39577-43-0) is expected to be in the range 1 - 412. This value indicates that the substance is likely to be non Bioaccumulative in aquatic environment as the BCF does not exceed the threshold of 2000.

Adsorption / desorption

Four results including different predicted data from validated models for adsorption (KOC) endpoint of target chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (Cas no. 39577-43-0) were summarized as follows:

First study from prediction by KOCWIN model (v2.00) of EPI suite which indicate the adsorption value of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated as 2169 L/kg (log Koc=3.33) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Above result is supported by ACD (Advanced Chemistry Development)/I-Lab; Algorithm Version: v5.0.0.184 using Adsorption Coefficient module (v12.1.0.50374) module; 2017 which indicate the Koc value of test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 to 2592 (max.value log Koc=3.4) at pH range 1-14. This Koc value indicates that the test substance has moderate sorption to soil and sediment and slow migration potential to groundwater.

Result 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) indicate the adsorption coefficient i.e KOC for test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated to be 830 L/Kg. The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has low mobility in soil compartment.

Scifinder database suggest the soil adsorption coefficient i.e Koc value of test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine  was estimated to be 1-1080 (max. value Log koc-3.03) at pH range 1-10 at temperature 25 deg.C.This Koc value at all range of pH condition indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has moderate sorption to soil and sediment,slow migration potential to groundwater.

Thus all available studies for adsorption endpoint come to conclusion that the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (Cas no. 39577-43-0) is expected to have low mobility in soil and sediment compartment.