4-chloro-1-methylpiperidinium chloride

Endpoint summary

Description of key information

Biodegrdation:

Biodegradation in water:

Biodegrdability of test chemical 4-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) is predicted using OECD QSAR tool box v.3.3using log Kow as primary descriptor. The test chemical 4-chloro-1-methylpiperidinium chloride showed only 1 % biodegradation by BOD parameter and microorganisms as inoculum in 28 days. Since percentage of biodegradation is very less this chemical is considered as not readily biodeegradable.

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 4-chloro-1-methylpiperidinium chloride(CAS No: 5382 -23 -0) .If released in to the environment, 25.5% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of the chemical 4-chloro-1-methylpiperidinium chloride in water is estimated to be 37.5 days (900 hrs). The half-life ( 37.5 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is low whereas the half-life period of 4-chloro-1-methylpiperidinium chloride in sediment is estimated to be 337.5 days (8100 hrs).  However, as the percentage release of test chemical into the sediment is less than 1 % (i.e, reported as 0.154 %), indicates that test chemical 4-chloro-1-methylpiperidinium chloride is not persistent in sediment as well.

Biodegradation in soil:

The half-life period of 4-chloro-1-methylpiperidinium chloride (CAS No: 5382 -23 -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, 74.2 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 4-chloro-1-methylpiperidinium chloride in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of test chemical 4-chloro-1-methylpiperidinium chloride, 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 in Aquatic/ sediments:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) is 5.123 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 4-chloro-1-methylpiperidinium chloride 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-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) was estimated using EPI suite KOCWIN Program (v2.00) as 86.32 L/kg(log Koc= 1.9361)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4-chloro-1-methylpiperidinium chloride has low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Additional information

Biodegradation:

Biodegradation in water:

Predicted data for the target compound methyl chemical 4-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) and supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which are summarized as below:

Biodegradability of test chemical 4-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) is predicted using OECD QSAR tool box v.3.3using log Kow as primary descriptor. The test chemical 4-chloro-1-methylpiperidinium chloride showed only 1 % biodegradation by BOD parameter and microorganisms as inoculum in 28 days. Since percentage of biodegradation is very less this chemical is considered as not readily biodegradable.

In another prediction done using Estimation Programs Interface Suite (EPI suite, 2017) the biodegradation potential of the test chemical 4-chloro-1-methylpiperidinium chloride (CAS No: 5382 -23 -0) 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 chemical4-chloro-1-methylpiperidinium chloride is not readily biodegradable.

In a supporting weight of evidence study from authoritative database of read across chemical chlorocyclohexane (CAS no. 542-18-7) biodegradation test was carried out by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD parameter. The initial concentration of read across chemical was 100 mg/L and study design is of standard type. The percent biodegradation of read across chemical determined was 0% by BOD parameter in 14 days so it is concluded that this read across chemical is not readily biodegradable.

In another supporting weight of evidence study from authoritative database (J Check) of read across chemical 1-methyl-diethylenediamine (CAS no. 109-01-3) biodegradation test was conducted by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using O2 Consumption, DOC removal and test material analysis by HPLC parameters. The initial concentration of read across chemical was 100 mg/L. The percent biodegradation of read across chemical determined was 0% by all three parameter mentioned above in 28 days so it is concluded that read across chemical 1-methyl-diethylenediamine is not readily biodegradable.

On the basis of above results for target chemical 4-chloro-1-methylpiperidinium chloride (CAS No: 5382 -23 -0) from (EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across chemicals ( from authoritative database) the target chemical 4-chloro-1-methylpiperidinium chloride can 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 4-chloro-1-methylpiperidinium chloride(CAS No: 5382 -23 -0) .If released in to the environment, 25.5% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of the chemical 4-chloro-1-methylpiperidinium chloride in water is estimated to be 37.5 days (900 hrs). The half-life ( 37.5 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is low whereas the half-life period of 4-chloro-1-methylpiperidinium chloride in sediment is estimated to be 337.5 days (8100 hrs).  However, as the percentage release of test chemical into the sediment is less than 1 % (i.e, reported as 0.154 %), indicates that test chemical 4-chloro-1-methylpiperidinium chloride is not persistent in sediment as well.

Biodegradation in soil:

The half-life period of 4-chloro-1-methylpiperidinium chloride (CAS No: 5382 -23 -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, 74.2 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 4-chloro-1-methylpiperidinium chloride in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of test chemical 4-chloro-1-methylpiperidinium chloride, 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 in Aquatic/ sediments:

Various predicted data for the target compound 4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) and supporting weight of evidence study of 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-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) is 5.123 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.

Another predicted study was conducted using Bio-concentration Factor (v12.1.0.50374) module of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).Bio-concentration Factor of the chemical 4-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) estimated was in range 1.0-5.14 dimensionless at pH 1-14.

Last prediction was 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-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) was estimated to be 12.2 dimensionless it is based on the 5 OECD principles.

In a supporting weight of evidence study from authoritative database (J Check) for read across chemical Chlorocyclohexane (CAS no 542-18-7) BCF value was obtained by conducting Bioaccumulation test for 8 weeks of read across substance chlorocyclohexane on test organism Cyprinus carpio. The vehicle used in this study was HCO-40, Concentration of vehicle: 1st Concentration area: 600 ppb(w/v), 2nd Concentration area: 60 ppb(w/v). And Nominal concentrations used in the study as - 1st Concentration area: 0.2 mg/L, 2nd Concentration area: 0.02 mg/L and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) 23.5 ppm(v/v). Thus according to static Fish Test the BCF value for chlorocyclohexane was observed to be 75-240 L/kg at dose concentration 0.2 mg/L and 140-297 L/kg at dose concentration 0.02 mg/L on test organism Cyprinus carpio during 8 weeks period. These BCF values indicate that the read across substance chlorocyclohexane is not bioaccumulative in fish and food chain.

On the basis of above results for target chemical 4-chloro-1-methylpiperidinium chloride (CAS no. 5382 -23 -0) (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-chloro-1-methylpiperidinium chloride ranges from 1 to 12.2 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-chloro-1-methylpiperidinium chloride is expected to be non-bioaccumulative in the food chain.

Transport and distribution:

Adsorption /desorption:

Different studies have been conducted to predict the adsorption coefficient of target chemical4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) and their results are summarized.

First study was conducted to estimate Soil Adsorption Coefficient i.e Koc value of 4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) by using EPI suite (Estimation Program Interface, 2017) KOCWIN Program (v2.00) as 86.32 L/kg (log Koc= 1.9361) by means of MCI method at 25 deg.C.

Another study was conducted to estimate Soil Adsorption Coefficient i.e Koc value of test substance 4-chloro-1-methylpiperidinium chloride using Adsorption Coefficient module (v12.1.0.50374) program of of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). The estimated Koc value was in range of 1.54-104 dimensionless (log Koc=0.18-2.01) at pH range 6-9 this log koc value range indicates that the test chemical 4-chloro-1-methylpiperidinium chloride has negligible to low sorption to soil and sediments and therefore have rapid migration potential to ground water.

 

Last prediction was 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-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) was estimated to be 73.8 L/kg (log Koc = 1.86) .The predicted Koc result based on the 5 OECD principles.

By compiling all the results of above mentioned studies for target chemical 4-chloro-1-methylpiperidinium chloride (CAS No: 5382-23-0) all Koc value falls in range of 1.54-104 (log Koc range = 0.18-2.01) which indicates that the target chemical 4-chloro-1-methylpiperidinium chloride has negligible to low sorption to soil and sediments and therefore have rapid migration potential to ground water.