N,N-dimethylglycinium chloride

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Estimated data generated using the EPI Suite program developed by the USEPA.

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using BCFBAF (v3.01) model

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material : 2-(dimethylamino)acetic acid hydrochloride; N,N-dimethylglycinium chloride
- Molecular formula : C4H10ClNO2
- Molecular weight : 139.581 g/mol
- Smiles notation : OC(=O)CN(C)C.Cl
- InChl : 1S/C4H9NO2.ClH/c1-5(2)3-4(6)7;/h3H2,1-2H3,(H,6,7);1H
- Substance type: Organic
- Physical state: Solid

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Justification for method:

other: No data available

Test type:

static

Water / sediment media type:

natural water: freshwater

Test temperature:

25 deg.C

Reference substance (positive control):

not specified

Temp.:

25 °C

Type:

BCF

Value:

3.162 L/kg

Basis:

whole body w.w.

Calculation basis:

other: Estimated

Remarks on result:

other: Other details not known

BCFBAF Program (v3.01) Results:

==============================

SMILES : OC(=O)CN(CL)(H)(C)C

CHEM : Glycine, N,N-dimethyl-, hydrochloride

MOL FOR: C4 H10 CL1 N1 O2

MOL WT : 139.58

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.00855 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -3.47

Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of 2-(dimethylamino)acetic acid hydrochloride was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-(dimethylamino)acetic acid hydrochloride is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-(dimethylamino)acetic acid hydrochloride (CAS No. 2491 -06 -7). The bioconcentration factor (BCF) of 2-(dimethylamino)acetic acid hydrochloride was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-(dimethylamino)acetic acid hydrochloride is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-(dimethylamino)acetic acid hydrochloride (CAS No. 2491 -06 -7). The bioconcentration factor (BCF) of 2-(dimethylamino)acetic acid hydrochloride was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-(dimethylamino)acetic acid hydrochloride is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

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 2-(dimethylamino)acetic acid hydrochloride (CAS No. 2491 -06 -7). The bioconcentration factor (BCF) of 2-(dimethylamino)acetic acid hydrochloride was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-(dimethylamino)acetic acid hydrochloride is not expected to bioaccumulate in the food chain.

 

In another predicted report 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 2-(dimethylamino)acetic acid hydrochloride was estimated to be 4.15 dimensionless. The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-(dimethylamino)acetic acid hydrochloride is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical bioaccumulation experiment was conducted. Bioaccumulation study was conducted for estimating the Bioaccumulation value (BCF) of test chemical 3-(N',N' dimethylhydrazinecarbonyl) propanoic acid (CAS no. 1596 -84 -5). The Bioaccumulation value (BCF) value was calculated using a log Kow of -1.5 and structure estimation method based on regression-derived equation. Bioaccumulation value (BCF) of 3-(N',N'-dimethylhydrazinecarbonyl)propanoic acid was estimated to be 3 which does not exceed the bio concentration threshold of 2000, indicating that the chemical 3-(N',N'-dimethylhydrazine carbonyl)propanoic acid is not expected to bioaccumulate in the food chain.

 

On the basis of available information, the test 2-(dimethylamino)acetic acid hydrochloride (CAS No. 2491-06-7) can be considered to be nonbioaccumulative in nature.