N,N-dimethylglycinium chloride

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Endpoint:

biodegradation in water: screening tests

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))

Principles of method if other than guideline:

The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.

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

Oxygen conditions:

aerobic

Inoculum or test system:

other: Microorganisms

Details on inoculum:

No data available

Duration of test (contact time):

28 d

Based on:

not specified

Parameter followed for biodegradation estimation:

other: BOD

Details on study design:

No data available

Key result

Parameter:

other: BOD

Value:

76

Sampling time:

28 d

Remarks on result:

other: Other details not known

Details on results:

Test substance undergoes 76 % degradation by BOD in 28 days.

The prediction was based on dataset comprised from the following descriptors: BOD
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((((((("a" or "b" or "c" or "d" or "e" )  and "f" )  and "g" )  and "h" )  and "i" )  and "j" )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and "o" )  and ("p" and ( not "q") )  )  and ("r" and "s" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aliphatic Amines AND Not categorized by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aliphatic Amine, tertiary OR Carboxylic acid OR No functional group found by Organic Functional groups ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Amine, tertiary OR Carboxylic acid OR No functional group found OR Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] OR Alcohol, olefinic attach [-OH] OR Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Amino, aliphatic attach [-N<] OR Carbonyl, aliphatic attach [-C(=O)-] OR Miscellaneous sulfide (=S) or oxide (=O) OR No functional group found OR Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Amine OR Carbonic acid derivative OR Carboxylic acid OR Carboxylic acid derivative OR No functional group found OR Tertiary aliphatic amine OR Tertiary amine by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not calculated by Biodeg BioHC half-life (Biowin) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 6) ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as days - weeks by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (pH 6.5-7.4) ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Acidic [90,100] AND Basic [80,90) AND No pKb value by Ionization at pH = 9

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acidic [0,10) OR Basic [0,10) OR Basic [90,100] OR No pKa value by Ionization at pH = 9

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Highly reactive (GSH) OR Highly reactive (GSH) >> Furamates (MA) by Protein binding potency

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Halogens AND Non-Metals by Groups of elements

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Alkali Earth by Groups of elements

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 45.9 Da

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 146 Da

Validity criteria fulfilled:

not specified

Interpretation of results:

readily biodegradable

Conclusions:

The test chemical 2-(dimethylamino)acetic acid hydrochloride was estimated to be readily biodegradable in water.

Executive summary:

Biodegradability of 2-(dimethylamino)acetic acid hydrochloride (CAS no. 2491 -06 -7) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 76 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-(dimethylamino)acetic acid hydrochloride was estimated to be readily biodegradable in water.

Description of key information

Biodegradability of 2-(dimethylamino)acetic acid hydrochloride (CAS no. 2491 -06 -7) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 76 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-(dimethylamino)acetic acid hydrochloride was estimated to be readily biodegradable in water.

Key value for chemical safety assessment

Biodegradation in water:

readily biodegradable

Additional information

Biodegradation in water:

Various predicted data for the target compound 2-(dimethylamino)acetic acid hydrochloride (CAS No. 2491-06-7) and supporting weight of evidence studies for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:

In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical 2-(dimethylamino) acetic acid hydrochloride was estimated. Biodegradability of 2-(dimethylamino) acetic acid hydrochloride (CAS no. 2491 -06 -7) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 76 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-(dimethylamino)acetic acid hydrochloride was estimated to be readily biodegradable in water.

 

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound   2-(dimethylamino)acetic acid hydrochloride (CAS no. 2491 -06 -7) 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 the test chemical 2-(dimethylamino)acetic acid hydrochloride is expected to be readily biodegradable.

 

In a supporting weight of evidence study from peer reviewed journal for RA CAS acetic acid (64-19-7) The test chemical acetic acid was tested for % biodegradation for 7 days at 30 mgC/l concentration by analyzing the decrease of DOC taking benzoic acid as a reference (standard) compound using inoculum obtained from synthetic sewage at concentration of 100 mgC/l using JIS BOD₅inorganic medium for 7 days in anaerobic condition 99% biodegradation ratio was obtained. So it is concluded that this test compound is readily biodegradable.

 

In a supporting weight of evidence study from authoritative databases for RA CAS 144-62-7 (acide oxalique), Biodegradation study was conducted for 14 days for evaluating the percentage biodegradability of test substance acide oxalique (CAS no. 144-62-7). 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 was determined to 37, 100 and 100% by BOD, TOC, and HPLC parameter in 14 days. Thus, based on percentage degradation, acide oxalique is considered to be readily biodegradable in water.

 

On the basis of above results for target chemical 2-(dimethylamino)acetic acid hydrochloride (CAS No. 2491-06-7) (from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance authoritative from database J-CHECK, and peer reviewed journal it can be concluded that the test substance 2-(dimethylamino)acetic acid hydrochloride can be expected to be readily biodegradable in nature.