3-aminopropylmethylamine

Endpoint summary

Description of key information

Hydrolysis

In accordance with column 2 of Annex VIII of the REACH regulation, testing for this endpoint is scientifically not necessary and does not need to be conducted since the substance

(3-aminopropyl)(methyl)amine is readily biodegradable.

Biodegradation in water

Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance (3-aminopropyl)(methyl)amine (CAS no. 6291 -84 -5)

(Ingvild Eide-Haugmo et. al; 2012). The study was performed according to OECD Guideline 306 (Biodegradability in Seawater).The test chemical was obtained commercially (Sigma-aldrich or Fluka) with purity of >95%. No further purification was necessary before testing. Seawater was used as a test inoculum for the studycollected from an expected non-polluted location (90 m depth in the Trondheimsfjord, Norway)and filtered (50µm).Seawater was stored in dark conditions for 2-5 days in 10 L tanks at 20 ± 2°C.The aged seawater was aerated for 20 min and fortified with nutrient solutions enhancing bacterial growth. Test solutions were prepared by diluting the compound tested to 2 mg/l. Aged and fortified seawater was used as a test medium for the study. Additional nutrient solutions were added to the test medium.Aniline (diluted to 2 mg/l in the aged and nutrient-fortified seawater) was used as a reference substance for the study. Aged and fortified seawater without any test or reference chemical was used as a blank sample.The solutions were distributed as duplicates in bottles with stoppers,each bottle was completely filled without air bubbles present. The bottles were incubated for upto 28 days at 20 ± 2°C.Bottles in each series with blank, test and reference solutions were removed for measurements at day 0, 5, 15 and 28, during the incubation period. The concentrations of dissolved oxygen (DO) in separate bottles were measured with a probe connected to a dissolved oxygen meter (YSI Instruments, YSI Inc., Yellow Springs, OH). The content of each bottle was discarded after measurement. During each measurement the temperature in one of the blank bottles was recorded with the temperature sensor of the oxygen probe. The BOD values were calculated as the difference in DO between blank solution and the test solutions. BOD was calculated as mg BOD/mg test solution. The final results were given as percentage BOD relative to the theoretical oxygen demand (ThOD) calculated under the assumption that nitrogen is eliminated as ammonia.The percentage degradation of test substance(3-aminopropyl)(methyl)aminewas determined to be70.9% by BOD parameter in 28 days.Thus, based on percentage degradation, (3-aminopropyl)(methyl)amine is considered to be 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 (3-aminopropyl)(methyl)amine (CAS No. 6291 -84 -5). If released in to the environment, 24.7% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (3-amino propyl)(methyl)amine in water is estimated to be 15 days (360 hrs). The half-life (15 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 (3-aminopropyl)(methyl)amine in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.0764%), indicates that (3-aminopropyl)(methyl)amine is not persistent in sediment.

 

Biodegradation in soil

The half-life period of (3-aminopropyl)(methyl)amine (CAS No. 6291 -84 -5) 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, 75.2% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of(3 -aminopropyl) (methyl)amine in soil is estimated to be 30 days (720 hrs). Based on this half-life value of (3-aminopropyl)(methyl)amine, 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: aquatic/sediment

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical (3-aminopropyl)(methyl)amine (CAS No. 6291 -84 -5). The bioconcentration factor (BCF) of (3-aminopropyl)(methyl)amine was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (3-aminopropyl)(methyl)amine is not expected to bioaccumulate in the food chain.

Adsorption/desorption

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical (3-aminopropyl)(methyl) amine (CAS No. 6291 -84 -5). The soil adsorption coefficient i.e Koc value of (3-aminopropyl)(methyl)amine was estimated to be 30.25 L/kg (log Koc=1.4808)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance (3-aminopropyl)(methyl)amine has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Additional information

Hydrolysis

In accordance with column 2 of Annex VIII of the REACH regulation, testing for this endpoint is scientifically not necessary and does not need to be conducted since the substance

(3-aminopropyl)(methyl)amine is readily biodegradable.

Biodegradation in water

Various experimental studies and predicted data for the target compound (3-aminopropyl)(methyl) amine (CAS No. 6291-84-5) were reviewed for the biodegradation end point which are summarized as below:

 

In an experimental key study from peer reviewed journal (Ingvild Eide-Haugmo et. al; 2012), biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance (3-aminopropyl)(methyl)amine (CAS no. 6291 -84 -5). The study was performed according to OECD Guideline 306 (Biodegradability in Seawater).The test chemical was obtained commercially (Sigma-aldrich or Fluka) with purity of >95%. No further purification was necessary before testing. Seawater was used as a test inoculum for the study collected from an expected non-polluted location (90 m depth in the Trondheimsfjord, Norway)and filtered (50µm).Seawater was stored in dark conditions for 2-5 days in 10 L tanks at 20 ± 2°C.The aged seawater was aerated for 20 min and fortified with nutrient solutions enhancing bacterial growth. Test solutions were prepared by diluting the compound tested to 2 mg/l. Aged and fortified seawater was used as a test medium for the study. Additional nutrient solutions were added to the test medium. Aniline (diluted to 2 mg/l in the aged and nutrient-fortified seawater) was used as a reference substance for the study. Aged and fortified seawater without any test or reference chemical was used as a blank sample. The solutions were distributed as duplicates in bottles with stoppers, each bottle was completely filled without air bubbles present. The bottles were incubated for upto 28 days at 20 ± 2°C.Bottles in each series with blank, test and reference solutions were removed for measurements at day 0, 5, 15 and 28, during the incubation period. The concentrations of dissolved oxygen (DO) in separate bottles were measured with a probe connected to a dissolved oxygen meter (YSI Instruments, YSI Inc., Yellow Springs, OH). The content of each bottle was discarded after measurement. During each measurement the temperature in one of the blank bottles was recorded with the temperature sensor of the oxygen probe. The BOD values were calculated as the difference in DO between blank solution and the test solutions. BOD was calculated as mg BOD/mg test solution. The final results were given as percentage BOD relative to the theoretical oxygen demand (ThOD) calculated under the assumption that nitrogen is eliminated as ammonia. The percentage degradation of test substance (3-aminopropyl)(methyl)amine was determined to be70.9% by BOD parameter in 28 days. Thus, based on percentage degradation, (3-aminopropyl)(methyl)amine is considered to be readily biodegradable in nature.  

 

In a supporting study, biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance (3-aminopropyl)(methyl)amine (CAS no. 6291 -84 -5)(Ingvild Eide-Haugmo et. al; 2009). The study was performed according to OECD Guideline 306 (Biodegradability in Seawater). The test chemical was diluted in normal seawater which had been aged for 3-5 days, and essential nutrients for the bacteria in the seawater were added. Seawater without chemical was used for blank samples. Aniline (diluted in sea water) was used as a reference substance for the study. The solutions were distributed as duplicates in bottles with stoppers, and incubated in the dark for 28 days at 20 ± 2°C. A dissolved oxygen meter was used to measure the concentration of dissolved oxygen in solution.At the start of the experiment and after 5, 15 and 28 days bottles in each series with blank, test and reference solutions were removed for measurements. After measurement the bottles were discharged. The biological oxygen demand (BOD) was used as a measure for biodegradation. The BOD values were calculated as the difference in dissolved oxygen between solution with blank and test solutions, and the percentage of the theoretical oxygen demand (ThOD) was calculated. The percentage degradation of test substance (3-aminopropyl)(methyl)amine was determined to be 70% by BOD parameter in 28 days. Thus, based on percentage degradation, (3-aminopropyl) (methyl)amine is considered to be readily biodegradable in nature.

 

Another biodegradation study (from authoritative database J-CHECK, 2017) was conducted for 28 days for evaluating the percentage biodegradability of test substance (3-aminopropyl) (methyl)amine (CAS no. 6291-84-5). 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 test substance (3 -amino propyl)(methyl)amine was determined to be 89, 95 and 100% by BOD(NH3), TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, (3 -amino propyl)(methyl)amine is considered to be readily biodegradable in nature.

 

In a prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound(3-aminopropyl)(methyl) amine(CAS No. 6291-84-5) 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 (3-aminopropyl)(methyl)amine is expected to be readily biodegradable.

 

On the basis of above results for target chemical(3-aminopropyl)(methyl) amine(from peer reviewed journals and authoritative database J-CHECK & EPI suite, 2017), it can be concluded that the test substance (3-aminopropyl)(methyl) amine can be expected to be 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 (3-aminopropyl)(methyl)amine (CAS No. 6291 -84 -5). If released in to the environment, 24.7% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (3-amino propyl)(methyl)amine in water is estimated to be 15 days (360 hrs). The half-life (15 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 (3-aminopropyl)(methyl)amine in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.0764%), indicates that (3-aminopropyl)(methyl)amine is not persistent in sediment.

 

Biodegradation in soil

The half-life period of (3-aminopropyl)(methyl)amine (CAS No. 6291 -84 -5) 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, 75.2% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of(3 -aminopropyl) (methyl)amine in soil is estimated to be 30 days (720 hrs). Based on this half-life value of (3-aminopropyl)(methyl)amine, 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.

On the basis of available information, the test substance (3 -aminopropyl)(methyl) amine can be considered to be readily biodegradable in nature.

Bioaccumulation: aquatic/sediment

Various predicted data for the target compound (3-aminopropyl)(methyl) amine(CAS No. 6291-84-5) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical (3-aminopropyl)(methyl)amine (CAS No. 6291 -84 -5). The bioconcentration factor (BCF) of (3-aminopropyl)(methyl)amine was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF over the entire pH scale (pH 0 -14) of the test substance (3-aminopropyl)(methyl)amine (CAS no. 6291 -84 -5) was estimated to be approx. 1.

 

Bioconcentration Factor (BCF) of test chemical (3-aminopropyl)(methyl)amine was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance (3-aminopropyl)(methyl)amine was estimated to be 1 at both pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical (3-aminopropyl)(methyl)amine (CAS No. 6291 -84 -5). The bioconcentration factor (BCF) of (3-aminopropyl)(methyl)amine was estimated to be 1 (at 25 deg C).

 

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 (3-aminopropyl)(methyl)amine was estimated to be 1.72 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance (3-aminopropyl)(methyl)amine is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Butyl methyl amine (CAS no.110-68-9), bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Butyl methyl amine. The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.33 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of Butyl methyl amine was determined to be 2 dimensionless.

For the read across chemical Butan-1-amine (CAS no.109-73-9),bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Butan-1 –amine (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a log Kow of 0.97 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of Butan-1-amine was determined to be 3 dimensionless.

 

On the basis of above results for target chemical (3-aminopropyl)(methyl) amine(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the BCF value of test substance(3-aminopropyl)(methyl) amineranges from 1 – 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical(3-aminopropyl)(methyl) amineis not expected to bioaccumulate in the food chain.

Adsorption/desorption

Various predicted data for the target compound (3-aminopropyl)(methyl) amine (CAS No. 6291-84-5) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical (3-aminopropyl)(methyl) amine (CAS No. 6291 -84 -5). The soil adsorption coefficient i.e Koc value of (3-aminopropyl)(methyl)amine was estimated to be 30.25 L/kg (log Koc=1.4808)  by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance (3-aminopropyl)(methyl)amine (CAS no. 6291 -84 -5) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 1.17, 5.46, 8.37, 8.84 and 8.89 at pH range 0-9, 10, 11, 12, 13 and 14 (log Koc value ranges from 0 to 0.9 ± 1.0) respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance (3-aminopropyl)(methyl)amine (CAS no. 6291 -84 -5) was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of substance (3-aminopropyl)(methyl)amine was estimated to be 1 (Log Koc = 0) at pH 5.5 and 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical(3-aminopropyl)(methyl)amine (CAS No. 6291 -84 -5)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of (3-aminopropyl)(methyl)amine was estimated to be 1 (log Koc = 0) (at 25 deg C).

 

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 (3-aminopropyl)(methyl)amine was estimated to be 11.6 L/kg (log Koc = 1.064).The predicted KOC result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 2-methylaminoethanol (CAS no.109-83-1), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 2-methylaminoethanol. The adsorption coefficient (Koc) value was calculated using a log Kow of -0.94 and a regression derived equation. The adsorption coefficient (Koc) value of substance 2-methylaminoethanol was estimated to be 7.3 (Log Koc = 0.863).

 

For the read across chemical Butan-1-amine (CAS no.109-73-9),adsorption study was conducted in Podzol soil for determining the adsorption coefficient (Koc) value of read across chemical Butan-1 -amine. The adsorption coefficient (Koc) value of substance Butan-1 -amine was determined to be 15 (Log Koc = 1.176).

 

On the basis of above overall results for target chemical (3-aminopropyl)(methyl) amine(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance(3-aminopropyl)(methyl) amineranges from 1 –30.25indicating that the test chemical(3-aminopropyl)(methyl) aminehas a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.