2-bromoethylammonium bromide

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to fish

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 203 (Fish, Acute Toxicity Test)

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.4 with log kow as the primary discriptors.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): 2-bromoethanaminium bromide
- Molecular formula (if other than submission substance): C2H6BrN.BrH
- Molecular weight (if other than submission substance): 204.892 g/mol
- Smiles notation (if other than submission substance): C(C[NH3+])Br.[BrH-]
- InChI: 1S/C2H6BrN.BrH/c3-1-2-4;/h1-2,4H2;1H
- Substance type: Organic
- Physical state: solid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Danio rerio (previous name: Brachydanio rerio)

Test type:

static

Water media type:

freshwater

Total exposure duration:

96 h

Hardness:

No data

Test temperature:

26 deg.C

pH:

6.9-7.1

Dissolved oxygen:

No data

Salinity:

No data

Conductivity:

No data

Nominal and measured concentrations:

No data

Details on test conditions:

No data

Reference substance (positive control):

not specified

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

67.49 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Sublethal observations / clinical signs:

The prediction was based on dataset comprised from the following descriptors: LC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((("a" or "b" or "c" )  and ("d" and ( not "e") )  )  and "f" )  and "g" )  and ("h" and "i" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aliphatic Amines by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> Episulfonium Ion Formation AND SN2 >> Episulfonium Ion Formation >> Mustards by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> Nucleophilic substitution at sp3 carbon atom AND SN2 >> Nucleophilic substitution at sp3 carbon atom >> Alkyl halides  by Protein binding by OASIS v1.4

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Carbamoylation after isocyanate formation OR AN2 >> Carbamoylation after isocyanate formation >> N-Hydroxylamines OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR Radical OR Radical >> Generation of ROS by glutathione depletion (indirect) OR Radical >> Generation of ROS by glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> N-Hydroxylamines OR Radical >> Radical mechanism via ROS formation (indirect) >> Thiols OR SN1 OR SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >> N-Hydroxylamines OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> N-Hydroxylamines OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal Dihaloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives by DNA binding by OASIS v.1.4

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= -13.7

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.25

Validity criteria fulfilled:

not specified

Conclusions:

The Lethal concentration (LC50) value for 2-bromoethanaminium bromide on Danio rerio (previous name: Brachydanio rerio) in a 96 hrs. study was estimated to be 67.49 mg/L on the basis of effects on mortality in static freshwater.

Executive summary:

The toxic effects of the test compound 2-bromoethanaminium bromide (CAS no. 2576-47-8) were predicted using QSAR toolbox version 3.4. The prediction was based on the effects of the test compound on Danio rerio (previous name: Brachydanio rerio) in a static fresh water system during a 96 hour exposure. The lethal concentration (LC50) for the test compound 2-bromoethanaminium bromide (CAS no. 2576-47-8) was estimated to be 67.49 mg/l on the basis of mortality effect. Thus, based on this value, test chemical compound 2-bromoethanaminium bromide was considered to be toxic to fish and can be classified in aquatic chronic 3 as per the CLP regulations.

Description of key information

The toxic effects of the test compound 2-bromoethanaminium bromide (CAS no. 2576-47-8) were predicted using QSAR toolbox version 3.4. The prediction was based on the effects of the test compound on Danio rerio (previous name: Brachydanio rerio) in a static fresh water system during a 96 hour exposure. The lethal concentration (LC50) for the test compound 2-bromoethanaminium bromide (CAS no. 2576-47-8) was estimated to be 67.49 mg/l on the basis of mortality effect. Thus, based on this value, test chemical compound 2-bromoethanaminium bromide was considered to be toxic to fish and can be classified in aquatic chronic 3 as per the CLP regulations.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

67.49 mg/L

Additional information

Two studies including predicted report from reliable prediction toolbox and experimental data from authorative database for short term fish toxicity study of chemical 2-bromoethanaminium bromide (Cas no. 2576-47-8) with relevant read across which is close to target using log kow as the primary descriptor were summarizes as follows:

First report indicates the toxic effects of the test compound 2-bromoethanaminium bromide (CAS no. 2576-47-8) were predicted using QSAR toolbox version 3.4. The prediction was based on the effects of the test compound on Danio rerio (previous name: Brachydanio rerio) in a static fresh water system during a 96 hour exposure. The lethal concentration (LC50) for the test compound 2-bromoethanaminium bromide (CAS no. 2576-47-8) was estimated to be 67.49 mg/l on the basis of mortality effect. Thus, based on this value, test chemical compound 2-bromoethanaminium bromide was considered to be toxic to fish and can be classified in aquatic chronic 3 as per the CLP regulations.

Above aquatic classification support by another experimental evidence of read across Oxytetracycline hydrochloride (Cas no. 2058-46-0) which suggest in Acute fish toxicity data the Lethal concentration (LC50) determine of test substance Oxytetracycline hydrochloride for exposure period of 96 hrs. on the basis of mortality effects. Test organism was used as Morone saxatilis (Striped Bass)in static freshwater with test temp.21.1deg.C and dissolved oxygen > 4 mg/l.In acute fish toxicity study the Lethal concentration to 50% of test organisms(LC50) on the basis of mortality effect was observed to be 75 mg/l for exposure period of 96 hrs.

Thus based on the basis of available Lethal concentration to 50% of test organisms (LC50) it is concluded that the test chemical 2-bromoethanaminium bromide (Cas no. 2576-47-8) toxic to fish and can be classified in aquatic chronic 3 as per the CLP regulations.