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Environmental fate & pathways

Biodegradation in water: screening tests

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Reference
Endpoint:
biodegradation in water: ready biodegradability
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.
Reference:
Composition 1
Qualifier:
according to
Guideline:
OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
Principles of method if other than guideline:
The data is predicted using the OECD QSAR toolbox version 3.4 with logKow as the primary descriptor.
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (as cited in study report): 3,5-diaminobenzoic acid
- Molecular formula (if other than submission substance): C7H5NO4
- Molecular weight (if other than submission substance): 167.1195 g/mol
- Smiles notation (if other than submission substance): c1(cc(ccc1)[N+](=O)[O-])C(=O)O
- InChI: 1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
- Substance type: Organic
- Physical state: Solid
Oxygen conditions:
aerobic
Inoculum or test system:
other: Microorganisms
Duration of test (contact time):
28 d
Parameter followed for biodegradation estimation:
CO2 evolution
Key result
Parameter:
% degradation (CO2 evolution)
Value:
33.25
Sampling time:
28 d
Remarks on result:
other: Other details not known
Details on results:
Test substance undergoes 33.25% degradation by CO2 evolution parameter in 28 days.

The prediction was based on dataset comprised from the following descriptors: "CO2 evolution"
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aminoaniline, meta AND Aniline AND Aryl AND Carboxylic acid by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aminoaniline, meta AND Carboxylic acid AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acid, aromatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Amine AND Aromatic compound AND Carbonic acid derivative AND Carboxylic acid AND Carboxylic acid derivative AND Primary amine AND Primary aromatic amine by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as SN2 OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters  by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 84.7 Da

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 309 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
The test chemical 3,5-Diaminobenzoic acid was estimated to be not readily biodegradable in water.
Executive summary:

Biodegradability of 3,5-Diaminobenzoic acid is predicted using QSAR toolbox version 3.4 (2017). Test substance undergoes 33.25% degradation by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, the test chemical 3,5-Diaminobenzoic acid was estimated to be not readily biodegradable in water.

Description of key information

Biodegradability of 3,5-Diaminobenzoic acid is predicted using QSAR toolbox version 3.4 (2017). Test substance undergoes 33.25% degradation by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, the test chemical 3,5-Diaminobenzoic acid was estimated to be not readily biodegradable in water.

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed

Additional information

Various predicted data for the target compound 3,5-Diaminobenzoic acid (CAS No. 535-87-5) and the study for its read across substance were reviewed for the biodegradation end point which are summarized as below:

 

Biodegradability of 3,5-Diaminobenzoic acid (CAS no. 535-87-5) is predicted using QSAR toolbox version 3.4 (2017). Test substance undergoes 33.25% degradation by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, the test chemical 3,5-Diaminobenzoic acid was estimated to be not readily biodegradable in water.

 

Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound 3,5-Diaminobenzoic acid (CAS no. 535 -87 -5) 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 3,5-Diaminobenzoic acid is expected to be not readily biodegradable.

 

In a weight of evidence study of read across substance m-phenylenediamine (CAS no. 108 -45 -2) which is having a percentage similarity of 50-60% with the target chemical 3,5-Diaminobenzoic acid (J-CHECK, 2016), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance m-phenylenediamine (CAS no. 108 -45 -2). 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 read across substance was determined 2, 0 and 0% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, m-phenylenediamine is considered to be not readily biodegradable in nature.

 

Another weight of evidence study (HSDB, 2016) of biodegradation was conducted for 30 days for evaluating the percentage biodegradability of read across substance 3,5-Dichloroaniline (CAS no. 626 -43 -7) which is having a percentage similarity of 50-60% with the target chemical 3,5-Diaminobenzoic acid. The study was performed according to OECD Guideline 301 D (Ready Biodegradability: Closed Bottle Test). Activated sludge was used as a test inoculum. The percentage degradation of read across substance was determined to be 0% by BOD parameter in 30 days. Thus, based on percentage degradation, 3,5 -Dichloroaniline is considered to be not readily biodegradable in nature.

 

In an additional weight of evidence study (J-CHECK, 2016), biodegradation was conducted for 28 days for evaluating the percentage biodegradability of read across substance 4-Aminoazobenzene (CAS no. 60 -09 -3). 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 read across substance was determined 0% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 4 -Aminoazobenzene is considered to be not readily biodegradable in nature.

 

On the basis of above results for target and read across substance, it can be concluded that the test substance3,5-Diaminobenzoic acidcan be expected to be not readily biodegradable in nature.