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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
Guideline:
OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
Principles of method if other than guideline:
Prediction was done using OECD QSAR tool box v.3.3
GLP compliance:
no
Specific details on test material used for the study:
Name of the test chemical: sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate
Molecular Formula: C12H10N3NaO5S
Molecular Weight: 331.283 g/mol
Smiles Notation: c1cc(ccc1N)Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
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:
other: BOD
Key result
Parameter:
other: BOD
Value:
0
Sampling time:
28 d
Remarks on result:
other: other details not available
Details on results:
The test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate showed 0.0 % biodegradability by considering BOD parameter in 28 days.

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" or "c" or "d" or "e" )  and "f" )  and "g" )  and "h" )  and "i" )  and "j" )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and ( not "p") )  )  and "q" )  and ("r" and "s" )  )

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 Amine OR Anion OR Aromatic compound OR Cation OR Nitro compound OR Primary amine OR Primary aromatic amine OR Secondary amine OR Secondary aromatic amine OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aromatic Carbon [C] OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitro, aromatic attach [-NO2] OR Nitrogen, two or tree olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Suflur {v+4} or {v+6} OR Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aryl OR Nitrobenzene OR Overlapping groups OR Precursors quinoid compounds OR Sulfonic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aniline OR Aryl OR Nitrobenzene OR Precursors quinoid compounds OR Sulfonic acid by Organic Functional groups ONLY

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 6) ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic nitro AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as No alert found OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation >> Aromatic azo by DNA binding by OECD

Domain logical expression index: "m"

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

Domain logical expression index: "n"

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

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Group 15 - Phosphorus P by Chemical elements

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 245 Da

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 415 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
The test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate showed 0.0 % biodegradation in aerobic condition in 28 days by considering BOD as parameter and microorganisms as inoculum. By this percent biodegradation value it is concluded that the test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate is not readily biodegradable.
Executive summary:

Biodegradability of test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS no. 14846 -08 -3) is predicted using OECD QSAR tool box v.3.3 using log Kow s primary descriptor. The test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate showed 0.0 % biodegradation in aerobic condition in 28 days by considering BOD as parameter and microorganisms as inoculum. By this percent biodegradation value it is concluded that the test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate is not readily biodegradable.

Description of key information

Biodegradability of test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS no. 14846 -08 -3) is predicted using OECD QSAR tool box v.3.3 using log Kow s primary descriptor. The test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate showed 0.0 % biodegradation in aerobic condition in 28 days by considering BOD as parameter and microorganisms as inoculum. By this percent biodegradation value it is concluded that the test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate is not readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed

Additional information

Predicted data for target compound sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS no. 14846 -08 -3) and supporting weight of evidence studies one for its read across chemical 4-aminobenzene-1-sulfonic acid (CAS no. 121-57-3)) and another for its closest read across chemical Bis 3,3'-sulfonyldianiline (CAS no. 599-61-1) with log Kow as a primary descriptor were reviewed for the biodegradation endpoint which are summarized as below.

 

Biodegradability of test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS no. 14846 -08 -3) is predicted using OECD QSAR tool box v.3.3 using log Kow primary descriptor. The test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate showed 0.0 % biodegradation in aerobic condition in 28 days by considering BOD as parameter and microorganisms as inoculum. By this percent biodegradation value it is concluded that the test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate is not readily biodegradable.

 

Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate biodegradation potential of the test chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846 -08 -3) 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 sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate is not readily biodegradable.

 

In a supporting weight of evidence study (D. Brown and B. Hamburger, 1987) the anaerobic biodegradation experiment was performed for read across chemical 4-aminobenzene-1-sulfonic acid (CAS no. 121-57-3) at 35oC and initial concentration of chemical taken was 100mg/L for 77 days. By DOC analysis 0 % degradation was observed in 77 days. So it is concluded that this read across chemical is not readily biodegradable.

 

In another supporting weight of evidence study from authoritative database (J checK, 2017) read across chemical 3,3'-sulfonyldianiline (CAS no. 599-61-1) was subjected to biodegradation test by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by using BOD, TOC and HPLC parameter. The initial concentration of read across chemical was 100 mg/L and study design is of standard type. After 4 weeks (28 days) read across chemical 3, 3'-sulfonyldianiline showed 0% biodegradation by BOD and TOC parameter and 1% biodegradation by HPLC parameter. So it is concluded that chemical 3, 3'-sulfonyldianiline is not readily biodegradable.

On the basis of above results for target chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS no. 14846 -08 -3) from ( EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across substances ( from Chemosphere journal V.16 and authoritative database) the target chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS no. 14846 -08 -3) can be expected to be not readily biodegradable.