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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:
The supporting QMRF report has been attached.
Qualifier:
according to
Guideline:
OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
Principles of method if other than guideline:
The prediction was done by using OECD QSAR tool box v3.3
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (IUPAC name): 2-aminotoluene-4-sulphonic acid
- Molecular formula: C7H9NO3S
- Molecular weight: 187.218 g/mol
- Smiles notation: O=S(=O)(O)c1ccc(c(N)c1)C
- InChl: 1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
- Substance type: Organic
- Physical state: Solid powder (white to pinkish white)
Inoculum or test system:
other: Microorganisms
Duration of test (contact time):
28 d
Parameter followed for biodegradation estimation:
other: BOD
Key result
Parameter:
other: BOD
Value:
0.667
Sampling time:
28 d
Remarks on result:
other: other details not available
Details on results:
The test chemical 2-aminotoluene-4-sulphonic acid undergoes 0.66% biodegradation by considering BOD as parameter in 28 days.

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

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

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 Moderate binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acid moiety OR Anilines (Hindered) by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA binding by OASIS v.1.3 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 weeks - months by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Strong binder, NH2 group OR Strong binder, OH group OR Weak binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 172 Da

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 198 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
The test chemical 2-aminotoluene-4-sulphonic acid undergoes 0.66% 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 2-aminotoluene-4-sulphonic acid is not readily biodegradable.
Executive summary:

Biodegradability of test chemical 2-aminotoluene-4-sulphonic acid (CAS no. 618-03-1) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. The test chemical 2-aminotoluene-4-sulphonic acid undergoes 0.66% 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 2-aminotoluene-4-sulphonic acid is not readily biodegradable.

Description of key information

Biodegradability of test chemical 2-aminotoluene-4-sulphonic acid (CAS no. 618-03-1) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. The test chemical 2-aminotoluene-4-sulphonic acid undergoes 0.66% 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 2-aminotoluene-4-sulphonic acid is not readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed

Additional information

Two different predicted data studies for target chemical 2-aminotoluene-4-sulphonic acid (CAS no. 618-03-1) and experimental studies for its read across chemicals have been conducted to determine biodegradation of test chemical and their results are summarized below.

 

In first predicted data study the biodegradability of test chemical 2-aminotoluene-4-sulphonic acid (CAS no. 618-03-1) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. The test chemical 2-aminotoluene-4-sulphonic acid undergoes 0.66% biodegradation by considering BOD as parameter and microorganisms as inoculums in 28 days. On the basis of this percent biodegradability value it can be concluded that test chemical 2-aminotoluene-4-sulphonic acid is not readily biodegradable.

 

Next predicted data study was done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound 2-aminotoluene-4-sulphonic acid (CAS no. 618 -03 -1) 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 Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 2-aminotoluene-4-sulphonic acid is expected to be not readily biodegradable.

 

Next weight of evidence study was done by using authoritative database ( J check, 2017) in  this study the biodegradation experiment was conducted for 14 days for evaluating the percentage biodegradability of read across chemical substance 2-amino-5-methylbenzene sulfonic acid (CAS no. 88-44-8). The study was performed according to OECD Guide-line 301 C "Ready Biodegradability: Modified MITI Test (I)" under aerobic conditions. Aniline was used as a reference substance for the study. 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. Reference substance undergoes >40% and >60% degradation in 7 and 14 days, respectively. The percentage degradation of read across substance was determined to be 0 and <0% degradation by BOD, O2 consumption, TOC removal, Test mat. analysis and UV-Vis parameter in 14 days. Thus, based on percentage degradation, 2 -amino-5 -methylbenzene sulfonic acid is considered to be not readily biodegradable in nature.

 

Last weight of evidence study was also done from authoritative database (J check, 2017) in this study the Biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance Sulfanilic acid. Concentration of inoculum i.e, sludge used was 100 mg/l and initial test substance conc. used in the study was 30 mg/l. The percentage degradation of read across substance was determined to be 3% by BOD, 4% by TOC removal and 1% by HPLC in 28 days. Thus, the substance Sulfanilic acid is not expected to be readily biodegradable in water.

 

On the basis of all the studies mentioned above it can be concluded that test chemical 2-aminotoluene-4-sulphonic acid (CAS no. 618-03-1) is not readily biodegradable.