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Environmental fate & pathways

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Biodegradation in water

Biodegradability of test chemical 4-methylpiperazin-1-amine is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor.The test chemical 4-methylpiperazin-1-amine showed 0.5 % biodegradation in 28 days by considering BOD as parameter and microorganisms as inoculum therefore it is concluded that this test chemical 4-methylpiperazin-1-amine 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  4-Methylpiperazin-1-amine (CAS No: 6928-85-4).If released in to the environment, 25 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) in water is estimated to be 37.5 days ( 900hrs). 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 moderate to low whereas the half-life period of test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) in sediment is estimated to be 337.625 days (8.1e+003 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.0861 %), indicates that test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) is not persistent in sediment.

Biodegradation in soil

The half-life period of test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) 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, 75% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) in soil is estimated to be 75.125 days (1.8e+003 hrs). Based on this half-life value of test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4), it is concluded that the chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.

Bioaccumulation: aquatic / sediment

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that the test chemical 4-Methylpiperazin-1-amine is not expected to bio accumulate in the aquatic environment.

Adsorption/ desorption:

The Soil Adsorption Coefficient i.e Koc value of 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 32.41 L/kg (log Koc=1.51) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) has a low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Additional information

Biodegradation in water

Various biodegradations studies were performed for test substance 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) to determine its percentage biodegradability in water which are summarized below by using available data for target substance, data from prediction model based estimation and data from its read across substance.

Biodegradability of test chemical 4-methylpiperazin-1-amine is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor.The test chemical 4-methylpiperazin-1-amine showed 0.5 % biodegradation in 28 days by considering BOD as parameter and microorganisms as inoculum therefore it is concluded that this test chemical 4-methylpiperazin-1-amine is not readily biodegradable.

Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017). The biodegradation potential of the test 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) 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-Methylpiperazin-1-amine (CAS No: 6928-85-4) is expected to be not readily biodegradable.

In a supporting weight of evidence study of read across substance piperazine, biodegradation study was conducted by Japan chemicals collaborative knowledge database (J-check, 2017) for 14 days for evaluating the percentage biodegradability of read across substance Piperazine (CAS No: 110-85-0). In this test, concentration of inoculum i.e, sludge used was 30 mg/l and initial concentration of read cross substance used in the study was100 mg/l. The percentage degradation of read cross substance obtained was 1.4% by BOD, 1% by TOC removal and 2.8% by GC in 14 days. Thus, the substance Piperazine (CAS No: 110-85-0) is expected to be not readily biodegradable in water.

In another weight of evidence study for read across chemical 1,4 -diaminobenzene conducted by Japan chemicals collaborative knowledge database (J-check), 2017 biodegradation test was carried out for read across substance 1, 4-diaminobenzene (CAS No: 106-50-3) to determine its percentage biodegradability using an activated sludge inoculum. The test system contained 100 mg/L of read across chemical and activated sludge inoculum at 30 mg/L and by using BOD as parameter to determine the percentage biodegradation.The read across substance 1, 4-diaminobenzene (CAS No: 106-50-3) showed 5% biodegradation by considering BOD parameter in 28 days. Thus, the read cross substance 1, 4-diaminobenzene (CAS No: 106-50-3) can be considered as not readily biodegradable.

On the basis of available data for target substance 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) ( from OECD QSAR tool box v.3.3 ans EPI suite 2017) and for its read across substances Piperazine(CAS No: 110-85-0) and 1,4-diaminobenzene (CAS No: 106-50-3) ( from j check 2017) it can be concluded that the test substance 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) can be expected to be not readily biodegradable in water.

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-Methylpiperazin-1-amine (CAS No: 6928-85-4).If released in to the environment, 25 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) in water is estimated to be 37.5 days ( 900hrs). 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 moderate to low whereas the half-life period of test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) in sediment is estimated to be 337.625 days (8100 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.0861 %), indicates that test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) is not persistent in sediment.

Biodegradation in soil

The half-life period of test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) 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, 75% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) in soil is estimated to be 75.125 days (1.8e+003 hrs). Based on this half-life value of test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4), it is concluded that the chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

Bioaccumulation:

Bioaccumulation in aquatic and sediments:

Various predicted data for the target compound 4-Methylpiperazin-1-amine (CAS No. 6928-85-4) and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

From BCFBAF Program (v3.00) model of EPI suite( Estimation Program Interface, 2017) the estimated bio concentration factor (BCF) for 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) is 3.162 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 ( BCF) at pH range 1-14 of the chemical 4-methylpiperazin-1-amine ( CAS no.6928 -85 -4) estimated to be 1 dimensionless.

Next predicted Bioconcentration factor (BCF) for test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) in aquatic organisms by SciFinder database of American Chemical Society ( ACS, 2017) at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 4-Methylpiperazin-1-amine at pH 1-10 and temperature 25 °C was estimated to be 1 dimensionless.

The Bioconcentration factor (BCF) for test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) was predicted in aquatic organisms by Chemspider- ACD/PhysChem Suite prediction model ( 2017) at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance 4-Methylpiperazin-1-amine at pH 5.5 and pH 7.4 was estimated to be 1 dimensionless. This BCF value suggests that the test chemical 4-Methylpiperazin-1-amine is non bioaccumulative in aquatic organisms.

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-Methylpiperazin-1-amine was estimated to be 2.42 dimensionless . The predicted BCF value is based on the 5 OECD principles.

In a supporting weight of evidence study for Environmental Bioconcentration factor

of read across chemical Piperazine (CAS No: 110-85-0) was performed in orange-red killifish (Oryzias latipes). In this test, Orange-red killifish (Oryzias latipes) were exposed to 1 and 0.1 ppm of read across chemical over an 8-week period. BCF values less than 0.3 to 0.9 and less than 3.9 were measured at concentrations 1 and 0.1 ppm, respectively. According to a classification scheme, these BCF values suggest the potential for bioconcentration of read across chemical Piperazine (CAS No: 110-85-0) in aquatic organisms is low.

In another weight of evidence study for read across chemical 1, 4-diaminobenzene (CAS No: 106-50-3) was obtained from authoritative HSDB database. An estimated BCF of 0.3 dimensionless was calculated for 1, 4-diaminobenzene, using a log Kow of -0.3 and a regression-derived equation. According to a classification scheme, this BCF suggests the potential for bioconcentration of read cross chemical 1, 4-diaminobenzene in aquatic organisms is low.

On the basis of above results for target chemical 4-Methylpiperazin-1-amine (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From HSDB) it can be concluded that the BCF value of test substance 4-Methylpiperazin-1-amine ranges from 1-3.162 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-Methylpiperazin-1-amine is expected to be non-bioaccumulative in the food chain.

Transport and distribution:

Adsorption/ desorption:

Various predicted data for the target compound of 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) 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-Methylpiperazin-1-amine (CAS No: 6928-85-4) was estimated using EPI suite KOCWIN Program (v2.00) program of Estimation Program Interface ( EPI suite) as Koc 32.41 L/kg (log Koc=1.51) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4-Methylpiperazin-1-amine has a low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Another prediction done to estimate the Soil Adsorption Coefficient i.e Koc value of test substance 4-methylpiperazin-1-amine by using Adsorption Coefficient module (v12.1.0.50374) program of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) at different pH. The estimated Koc value is 1 dimensionless (log Koc= 0) at pH range 0-9, Koc 3.02 dimensionless ( log koc=0.5) at pH 10, Koc range from 4.01 to 4.16 dimensionless( log koc =0.6) at pH 11-14. By considering log Koc values at pH 6, 7 and 8 indicate that the 4-methylpiperazin-1-amine has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Next prediction done by using SciFinder database of American Chemical Society (ACS, 2017) to estimate Soil Adsorption coefficient of the test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) at pH 1-10 and temperature 25 °C. The adsorption coefficient i.e Koc value of test substance 4-Methylpiperazin-1-amine estimated was 1 (log Koc= 0) and 3.9 dimensionless (log Koc =0.59) at pH 1-9 and at pH 10 respectively at temperature 25 °C. These Koc values indicate that the test chemical 4-Methylpiperazin-1-amine has negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Soil Adsorption/Mobility study was conducted for the test chemical 4-Methylpiperazin-1-amine (CAS No: 6928-85-4) to estimate its Koc value by using the Chemspider - ACD/PhysChem Suite 2017 at pH 5.5 and pH 7.4 .The adsorption coefficient i.e Koc value of test substance 4-Methylpiperazin-1-amine at pH 5.5 and pH 7.4 was estimated to be 1. This Koc value at pH 5.5 and pH 7.4 indicates that the test chemical 4-Methylpiperazin-1-amine has negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

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 -methylpiperazin-1 -amine (CAS no. 6928 -85 -4) was estimated to be 73.3 L/kg (log Koc = 1.86) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 4 -methylpiperazin-1 -amine has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

In a supporting weight of evidence Soil Adsorption/Mobility study was conducted for the read across chemical Piperazine (CAS No: 110-85-0) to estimate its Koc value using a log Kow of -1.50 and a regression-derived equation from authoritative database HSDB ( Hazardous Substance Data Bank, 2017) The adsorption coefficient i.e Koc value of read across substance Piperazine was estimated to be 3.6 (log Koc: 0.55). According to a classification scheme, this log Koc value suggests that Piperazine has negligible sorption to soil and sediment, and therefore have rapid migration potential to ground water.

Another supporting weight of evidence Soil Adsorption/ Mobility study was carried out for the read across chemical 1,4-diaminobenzene (CAS No: 106-50-3) by using a log Kow of -0.3 and a regression-derived equation from same source as mentioned above HSDB. The Koc value estimated was 16 (log Koc=1.20). Based on a recommended classification scheme, log Koc value indicates that 1,4 -diaminobenzene has negligible sorption to soil and sediment, and therefore have rapid migration potential to ground water.

On the basis of above results for target chemical 4-Methylpiperazin-1-amine(from EPI suite, ACD labs, Sci Finder database, Comptox chemistry dashboard and Chemspider 2017) and for its read across chemicals (From authoritative database HSDB) it can be concluded that the log Koc value of test substance 4-Methylpiperazin-1-amine ranges from 0 to 1.86 indicating that the chemical 4-Methylpiperazin-1-amine has negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.