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Short-term toxicity to aquatic invertebrates

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Reference
Endpoint:
short-term toxicity to aquatic invertebrates
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:
other: as mentioned below
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: C2 H6 Br N.Br H
- Molecular weight: 204.892 g/mol
- Smiles notation: C(C[NH3+])Br.[BrH-]
- Inchl : 1S/C2H6BrN.BrH/c3-1-2-4;/h1-2,4H2;1H
- Substance type: Organic
- Physical state: Solid
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Hardness:
No data available
Test temperature:
No data available
pH:
No data available
Dissolved oxygen:
No data available
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
85.54 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((("a" or "b" or "c" )  and "d" )  and "e" )  and ("f" and ( not "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 Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acid moiety OR Acrylamides OR Aldehydes (Mono) OR Aliphatic Amines OR Amides OR Benzyl Alcohols OR Esters OR Esters (phosphate) OR Inorganic Compound OR Ketone alcohols OR Phenol Amines OR Phenols OR Polynitrobenzenes OR Surfactants-Cationic OR Triazines, Aliphatic OR Vinyl/Allyl Alcohols OR Vinyl/Allyl Halides OR Vinyl/Allyl Ketones by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.44

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.2

Validity criteria fulfilled:
not specified
Conclusions:
EC50 value was estimated to be 85.54mg/L on the basis of intoxication for Daphnia magna for 48 hrs duration.
Based on this value it can be concluded that the 2-bromoethanaminium bromide (CAS No.2576-47-8) was considered to be toxic to aquatic invertebrates and can be classified in aquatic chronic 3 as per the CLP regulations.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 2-bromoethanaminium bromide (CAS No.2576-47-8). EC50 value was estimated to be 85.54mg/L on the basis of intoxication for Daphnia magna for 48 hrs duration.

Based on this value it can be concluded that the 2-bromoethanaminium bromide (CAS No.2576-47-8) was considered to be toxic to aquatic invertebrates and can be classified in aquatic chronic 3 as per the CLP regulations.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 2-bromoethanaminium bromide (CAS No.2576-47-8). EC50 value was estimated to be 85.54mg/L on the basis of intoxication for Daphnia magna for 48 hrs duration.

Based on this value it can be concluded that the 2-bromoethanaminium bromide (CAS No.2576-47-8) was considered to be toxic to aquatic invertebrates and can be classified in aquatic chronic 3 as per the CLP regulations.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Effect concentration:
85.54 mg/L

Additional information

Short term toxicity to aquatic invertebrates was summarised with 3 weight of evidence for 2-bromoethanaminium bromide (CAS No.2576-47-8) with one predicted QSAR report for target and supporting studies for read-across substances 2-chloro-N, N, N-trimethylethanaminium chloride (999-81-5) and 2-(2-chloroethyl) phosphonic acid (16672-87-0):

 

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 2-bromoethanaminium bromide (CAS No.2576-47-8). EC50 value was estimated to be 85.54mg/L on the basis of intoxication for Daphnia magna for 48 hrs duration.

Based on this value it can be concluded that the 2-bromoethanaminium bromide (CAS No.2576-47-8) was considered to be toxic to aquatic invertebrates and can be classified in aquatic chronic 3 as per the CLP regulations.

 

Short term toxicity to aquatic invertebrates was performed in read across 2-chloro-N, N, N-trimethylethanaminium chloride (999-81-5) (ECOTOX database, 2017) for 5 Daphnia with age of 6-24 hr old. Concentrations ranges from 14.9-19.2 mg/l were treated for 48 hrs on the basis of effect intoxication. After the 48 hrs, the EC 50 value for 2-chloro-N, N, N-trimethylethanaminium chloride (999-81-5) for daphnia magna was determined to be 16.7 mg/l on the basis of intoxication. Based on the value, 2-chloro-N, N, N-trimethylethanaminium chloride was considered to be toxic to aquatic invertebrates and can be classified in aquatic chronic 3 category as per the CLP regulations.

Another read across supporting weight of evidence of short term toxicity to aquatic invertebrates was performed in 5 Daphnia for read across (2-chloroethyl)phosphonic acid (16672-87-0) (ECOTOX database,2017)Concentrations ranges from 17 -58 mg/l were treated for 48 hrs on the basis of effect intoxication.

After the 48 hrs, the EC 50 value for (2-chloroethyl)phosphonic acid (16672-87-0) for daphnia magna was determined to be 31.7 mg/l on the basis of intoxication.Based on the value, (2-chloroethyl) phosphonic acid was considered to be toxic to aquatic invertebrates and can be classified in aquatic chronic 3 category as per the CLP regulations.

 

On the basis of results for toxicity to aquatic invertebrates from target prediction and read across chemical results which were likely to be toxic to aquatic invertebrates at environmentally relevant concentrations also supported the target substances hence, from all weight of evidences it can be considered that 2-bromoethanaminium bromide (CAS No.2576-47-8) can be toxic and can be classified in aquatic chronic 3 category as per the criteria of CLP regulation