1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data is from computational model developed by USEPA

Justification for type of information:

Data is from computational model developed by USEPA

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

ECOSAR estimates log Kow values using the US EPA's KOWWIN Program for aquatic toxicity.Toxicity of a chemical was measured on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program based upon the octanol /water partition coefficient (Kow). Data from ECOSAR class,neutral organics was used.

The estimation methods in EPI Suite™ have been developed by government, academic, and private sector researchers over many years and represent some of the best techniques currently available. The intended application domain of EPI Suite is organic chemicals, and inorganic as well as organometallic chemicals generally can be considered outside the domain.

GLP compliance:

no

Specific details on test material used for the study:

- Name of test material (IUPAC name): 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Common name: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Molecular formula: C18H21N6.C2H3O2
- Molecular weight: 380.4496 g/mol
- Smiles notation: CC(=O)[O-].Cn1cn[n+](c1/N=N/c2ccc(cc2)N(C)Cc3ccccc3)C
- InChl: 1S/C18H21N6.C2H4O2/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;1-2(3)4/h4-12,14H,13H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
- Substance type: Organic

Test organisms (species):

Daphnia magna

Test type:

not specified

Water media type:

not specified

Total exposure duration:

48 h

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

251.651 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

not specified

Remarks on result:

other: Neutral Organics

Validity criteria fulfilled:

not specified

Conclusions:

On the basis of EPI suite, ECOSAR version 1.1, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 251.651mg/l for test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate in 48 hrs.
Based on this value it can be concluded that the substance is considered to be not toxic to aquatic environment and can be consider as not classified as per the criteria mentioned in CLP regulation.

Executive summary:

Based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted.

On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 251.651 mg/l for test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetatein 48 hrs.

Based on this value it can be concluded that the substance is considered to be not toxic to aquatic environment and can be consider as not classified as per the criteria mentioned in CLP regulation.

Description of key information

Based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted.

On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 251.651 mg/l for test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetatein 48 hrs.

Based on this value it can be concluded that the substance is considered to be not toxic to aquatic environment and can be consider as not classified as per the criteria mentioned in CLP regulation.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

251.651 mg/L

Additional information

Predicted data for target chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS no. 84000-82-4) and experimental data for closest read across chemical with log Kow as primary descriptor have been studied for Short term toxicity to fish endpoint and their results are summarized below.

The first weight of evidence study was done by using Estimation Program Interface (EPI suite 2017), ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 251.651 mg/l for test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate in 48 hrs. Based on this value it can be concluded that the substance is considered to be not toxic to aquatic environment and can be consider as not classified as per the criteria mentioned in CLP regulation.

Next weight of evidence study was done for read across chemical 1-Methylpyrrolidine from authoritative database (Ecotox, 2017) in this study the short term toxicity to Daphnia Magna was determined by exposing it to read across chemical 1-Methylpyrrolidine (CAS no. 120-94-5) and LC 50 value was determined to be 5000 mg/L. By considering LC 50 value it is concluded that test chemical 1-Methylpyrrolidine is considered as not classified according to CLP classification criteria.

 

Similarly another weight of evidence study was done from authoritative database (Ecotox, 2017) in this study the Short term toxicity to aquatic invertebrate Penaeus duorarum was determined by exposing it to read across chemical 7a-ethyl-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole (CAS no. 7747-35-5) and LC50 value was determined to be 138 mg/L on the basis of mortality for 96 hrs. Based on LC 50 value it is concluded that test chemical 7a-ethyl-tetrahydro-1H-[1,3]oxazolo [3,4-c][1,3]oxazole is considered as not classified according to CLP classification criteria.

On the basis of all the studies mentioned above LC50 value of test chemical1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS no. 84000-82-4) for short term toxicity to aquatic invertebrate is in range of 251.651- 298.68 mg/L by this value it is concluded that this test chemical is non toxic to fish and considered as not classified according to CLP classification criteria.