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

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to fish

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:

Data is from computational model developed by USEPA

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

ECOSAR v1.00

GLP compliance:

not specified

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

- 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

Vehicle:

not specified

Test organisms (species):

other: Fish

Test type:

static

Water media type:

freshwater

Total exposure duration:

96 h

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

113.56 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Remarks on result:

other: other details not available

Validity criteria fulfilled:

not specified

Conclusions:

The LC 50 value for short term toxicity to aquatic fish was predicted to be 113.560 mg/l for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate in 96 hrs. Based on this value it can be concluded that the substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is considered to be non toxic to aquatic environment and considered to be not classified category as per the criteria mentioned in CLP regulation.

Executive summary:

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, to determine the LC 50 value for short term toxicity to aquatic fish.

On the basis of this program, the LC 50 value for short term toxicity to aquatic fish was predicted to be 113.560 mg/L for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate in 96 hrs. Based on this value it can be concluded that the substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is considered to be non toxic to aquatic environment and can be classified in non classified category as per the criteria mentioned in CLP regulation.

Description of key information

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, to determine the LC 50 value for short term toxicity to aquatic fish.

On the basis of this program, the LC 50 value for short term toxicity to aquatic fish was predicted to be 113.560 mg/L for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate in 96 hrs. Based on this value it can be concluded that the substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is considered to be non toxic to aquatic environment and can be classified in non classified category as per the criteria mentioned in CLP regulation.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

113.56 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 structurally similar read across chemical have been studied for Short term toxicity to fish endpoint and their results are summarized below.

In first weight of evidence study the prediction 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, to determine the LC 50 value for short term toxicity to aquatic fish. On the basis of this program, the LC 50 value for short term toxicity to aquatic fish was predicted to be 113.560 mg/L for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate in 96 hrs.

Third weight of evidence study was done from Terrestrial and Aquatic Environmental Toxicology, Global Science books, 2010 in this study for determination of short term toxicity of structurally similar read across chemical (5RS)-2-[(1EZ)-1-[(2E)-3-chloroallyloxyimino]propyl]-5-[(2RS)-2-(ethylthio)propyl]-3-hydroxycyclohex-2-en-1-one an experiment was performed on fish Tilapia guineensis which is obtained from fresh water body at Itedo Zion Village in the Lekki area of Lagos State, Nigeria then this fish were acclimatized in natural habitat water at 28°C and fed on a normal fish meal diet obtained from a local fisherman for 10 days. Stock solution of concentration 20 g/L of test chemical was prepared and then it is diluted to obtained different concentrations test chemical. Concentration of test solution made for the study were 100, 200, 400, 800 and 1,600 mg/L then 20 fish in group of 5 were placed in test solution of different concentration as mentioned above. Physiochemical parameters were checked for each test solution at starting and ending of test. Temperature of test solution at starting and ending of test was 27oC and pH at starting of test was 7.2 and at ending of test was 6.8. Then samples were analysed at different time interval 24 hrs, 48 hrs and 96 hrs for LC50 value on the basis of mortality.LC 50 values of read across chemical (5RS)-2-[(1EZ)-1-[(2E)-3-chloroallyloxyimino]propyl]-5-[(2RS)-2-(ethylthio)propyl]-3-hydroxycyclohex-2-en-1-one was d observed to be 328.8, 175.6 and 140.6 mg/L when read across chemical (5RS)-2-[(1EZ)-1-[(2E)-3-chloroallyloxyimino]propyl]-5-[(2RS)-2-(ethylthio)propyl]-3-hydroxycyclohex-2-en-1-one was exposed to fishTilapia guineensis fish for 24 hrs, 48 hrs and 96 hrs respectively. On the basis of these LC50 values it is concluded that read across chemical is non toxic to aquatic organisms and can be considered to be not classified according to CLP classification criteria.

Last weight of evidence study was done from authoritative database in this study the Short term toxicity to fish Danio rerio was determined by exposing it to read across chemical (5RS)-2-[(1EZ)-1-[(2E)-3-chloroallyloxyimino]propyl]-5-[(2RS)-2-(ethylthio)propyl]-3-hydroxycyclohex-2-en-1-one (CAS no. 99129-21-2). LC 50 value was determined to be 133 mg/L in 96 hrs. Since LC 50 value is greater than 100 mg/L  read across chemical (5RS)-2-[(1EZ)-1-[(2E)-3-chloroallyloxyimino]propyl]-5-[(2RS)-2-(ethylthio)propyl]-3-hydroxycyclohex-2-en-1-one 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 fish is in range of 113.560 -361.91 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.