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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.

Additional information

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.