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

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

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:

Prediction done using BCFBAF (v3.01) model

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

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

other: estimation

Water / sediment media type:

natural water: freshwater

Test temperature:

25 deg.C

Reference substance (positive control):

not specified

Key result

Temp.:

25 °C

Type:

BCF

Value:

0.5 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

Validity criteria fulfilled:

not specified

Conclusions:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS No. 84000-82-8) is 0.500 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is non bioaccumulative in food chain.

Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS No.84000 -82 -8) is 0.500 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS No.84000 -82 -8) is 0.500 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

0.5 L/kg ww

Additional information

Bioaccumulation : Aquatic/sediments:

Various predicted data for the target compound1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate ( CAS no. 84000 -82 -8) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below.

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS No.84000 -82 -8) is 0.500 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is non bioaccumulative in food chain.

The above predicted data was supported by experimental result summarized in J-CHECK Japan Chemicals Collaborative Knowledge database, 2017 for functionally similar read across substance Benzyldimethylamine (CAS:103-83-3).

The test material N,N-Dimethylbenzylamine was subjected for evaluation of bio-accumulative potential on Cyprinus carpio fish for 6 weeks with Nominal concentrations 1st Concentration area : 0.5 mg/L, 2nd Concentration area : 0.05 mg/LThe observed BCF value was considered to be in the range of <=6.2– 22 . Thus based on the result it is concluded that the test substanceNominal concentrations 1st Concentration area : 0.5 mg/L, 2nd Concentration area : 0.05 mg/L is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000. Hence,Nominal concentrations 1st Concentration area : 0.5 mg/L, 2nd Concentration area : 0.05 mg/L  was considered to be not bio-accumulative.

The above experimental data was further supported by experimental result summarized in J-CHECK Japan Chemicals Collaborative Knowledge database, 2017 for functionally similar read across substance

The test materialN-Methylacetanilide   was subjected for evaluation of bio-accumulative potential on Cyprinus carpio fish for 6 weeks withNominal concentrations 1st Concentration area: 1 mg/l(w/v), 2nd Concentration area: 0.1 mg/l(w/v)The observed BCF value was considered to be <=1.7 . Thus based on the result it is concluded that the test substanceNominal concentrations 1st Concentration area: 1 mg/l(w/v), 2nd Concentration area: 0.1 mg/l(w/v)is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000. Hence,Nominal concentrations 1st Concentration area: 1 mg/l(w/v), 2nd Concentration area: 0.1 mg/l(w/v)  was considered to be not bio-accumulative.

On the basis of above results for target chemical1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate( EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK &Advisory Board for Environmentally Relevant Existing Substancesand peer reviewed journal), it can be concluded that the test substance1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetatecan be expected to benot bio-accumulative.