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Biodegradation in water: screening tests

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Reference
Endpoint:
biodegradation in water: screening tests
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:
Data is predicted using OECD QSAR toolbox version 3.3 and QMRF report has been attached
Qualifier:
according to
Guideline:
other: estimated data
Principles of method if other than guideline:
Prediction was done by using OECD QSAR toolbox v3.3
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
Parameter followed for biodegradation estimation:
other: BOD
Key result
Parameter:
other: BOD
Value:
0.92
Sampling time:
28 d
Remarks on result:
other: no other details

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

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aliphatic Amines by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Not calculated by Biodeg BioHC half-life (Biowin) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as weeks - months by Biodeg primary (Biowin 4) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 1) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as months and longer by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 214 Da

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 443 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
Biodegradability of test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS no.84000-82-8) was estimated by
using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate undergoes 0.92% biodegradation by considering BOD as parameter and microrganisms as inoculum in 28 days. On the basis of this percent biodegradability value it can be concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is not readily biodegradable.
Executive summary:

Biodegradability of test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS no.84000-82-8) was estimated by

using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate undergoes 0.92% biodegradation by considering BOD as parameter and microrganisms as inoculum in 28 days. On the basis of this percent biodegradability value it can be concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is not readily biodegradable.

Description of key information

Biodegradability of test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS no.84000-82-8) was estimated by

using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate undergoes 0.92% biodegradation by considering BOD as parameter and microrganisms as inoculum in 28 days. On the basis of this percent biodegradability value it can be concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is not readily biodegradable.

Key value for chemical safety assessment

Additional information

Biodegradation in water :

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 biodegradation end point which are summarized as below:

 

Biodegradability of test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS no.84000-82-8) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate undergoes 0.92% biodegradation by considering BOD as parameter and microrganisms as inoculum in 28 days. On the basis of this percent biodegradability value it can be concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is not readily biodegradable.

In another prediction by Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound   1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate(CAS no.84000 -82 -8) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical  1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is expected to be not readily biodegradable.

The above estimated results were supported by experimental result summarized in Advisory Board for Environmentally Relevant Existing Substances (BUA), Vol. 221, Pg. no. 42, 2000 for structurally and functionally read across substance N-benzyl-N-ethylaniline (CAS: 92-59-1).

Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance N-benzyl-N-ethylaniline (CAS no.92-59-1).The percentage degradation of test substance N-benzyl-N-ethylaniline was determined to be 0% by BOD parameter in 28 days. Thus, based on percentage degradation, N-benzyl-N-ethylaniline is considered to be not readily biodegradable in nature.

The above experimental data was further supported by experimental result summarized in Japan chemicals collaborative knowledge database (J-check), 2017 for structurally and functionally similar read across substance N, N-dimethylaniline (121-69-7).

Biodegradation study was conducted for 14 days for evaluating the percentage biodegradability of test substance N, N-dimethylaniline (CAS no. 121-69-7). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test substance N, N-dimethylaniline was determined to be1.9, 12.3 and 0% by BOD, TOC removal and GC parameter in 14 days. Thus, based on percentage degradation, N, N-dimethylaniline is considered to be not readily biodegradable in nature.

On the basis of above results for target chemical1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate(from OECD QSAR toolbox version 3.3 and 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 be not readily biodegradable in nature.