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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:
prediction was done using OECD QSAR tool box v.3.3
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of the test material: Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate)
- IUPAC name: dialuminium tris[4-hydroxy-3-[(4-sulphonato-1-naphthyl)azo]naphthalenesulphonate]
- Molecular formula: C20H14N2O7S22/3Al
- Molecular weight: 1423.3254 g/mol
- Substance type: Organic
- Smiles: c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.c1cc2c(ccc(c2cc1)S(=O)(=O)[O-])/N=N/c3c(c4c(c(c3)S(=O)(=O)[O-])cccc4)O.[Al+3].[Al+3]
Oxygen conditions:
aerobic
Parameter followed for biodegradation estimation:
other: BOD
Key result
Parameter:
other: BOD
Value:
1.4
Sampling time:
28 d
Details on results:
The test chemical Butane-1,2,3,4-tetracarboxylic acid showed 1.39 % biodegradation by considering BOD parameter and microorganisms as inoculum 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 ( not "g") )  )  and "h" )  and "i" )  and "j" )  and "k" )  and "l" )  and ("m" and "n" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Naphthalene sulfonic acids, condensates by OECD HPV Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aromatic compound OR Azo compound OR Hydroxy compound OR Phenol OR Sulfonic acid 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 Alcohol, olefinic attach [-OH] OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aromatic Carbon [C] OR Azo [-N=N-] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, sulfur attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] 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 Azo OR Fused carbocyclic aromatic OR Overlapping groups OR Phenol OR Sulfonic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aryl OR Azo OR Fused carbocyclic aromatic OR Naphtalene OR Phenol OR Sulfonic acid by Organic Functional groups ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinoneimines OR AN2 >>  Michael-type addition, quinoid structures >> Quinones OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA intercalation >> Quinones OR Radical OR Radical >> Generation of reactive oxygen species OR Radical >> Generation of reactive oxygen species >> Thiols OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical >> ROS formation after GSH depletion (indirect) OR Radical >> ROS formation after GSH depletion (indirect) >> Quinoneimines OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic attack after nitrenium and/or carbenium ion formation OR SN1 >> Nucleophilic attack after nitrenium and/or carbenium ion formation >> N-Nitroso Compounds OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

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

Domain logical expression index: "i"

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

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 348 Da

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 605 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
The test chemical Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate showed 1.39 % biodegradation by considering BOD parameter and microorganisms as inoculum in 28 days.
Executive summary:

Biodegradability of test chemical Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate) is predicted using OECD QSAR tool box v3.3 using log Kow as primary descriptor. The predicted value for biodegradation of chemical Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate is 1.39 % by considering BOD parameter and microorganism as inoculum in 28 days.

Description of key information

Biodegradability of test chemical Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate) is predicted using OECD QSAR tool box v3.3 using log Kow as primary descriptor. The predicted value for biodegradation of chemical Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate is 1.39 % by considering BOD parameter and microorganisms as inoculum in 28 days.

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed

Additional information

Predicted data for the target compound Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate (CAS No. 84041 -67 -8) and supporting weight of evidence studies for its closest read across substance with log Kow as a primary descriptor were reviewed for the biodegradation end point which are summarized as below:

Biodegradability of test chemical Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate) is predicted using OECD QSAR tool box v3.3 using log Kow as primary descriptor. The predicted value for biodegradation of chemical Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate is 1.39 % by considering BOD parameter and microorganisms as inoculum in 28 days.

In supporting weight of evidence study from seconadary source ( J check, 2017) for read across chemical dipotassium7-hydroxynaphthalene-1, 3-disulfonate (CAS no. 842-18-2) was done by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD parameter. The initial concentration of test chemical was 100 mg/L and study design is of standard type. After 4 weeks test chemical showed 0% biodegradation by BOD parameter.

In another weight of evidence study from similar source as of above for read across chemical 2, 2'-ethene-1,2-diylbis(5-aminobenzenesulfonic acid) ( CAS no. 81-11-8) was done. biodegradation test was carried out by taking sludge as a inoculums at 30 mg/L concentration . Biodegradation was analysed by using two parameters BOD and HPLC. The initial concentration of test chemical was 100 mg/L and study design is of standard type. After 4 weeks( 28 days) test chemical showed 0% and 2 % biodegradation by BOD and HPLC parameters respectively.

On the basis of above results for target chemical Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate (from OECD QSAR tool box v3.3 ) and for its read across substance (from secondary source), it can be concluded that the test substance Dialuminium tris(4-hydroxy-3-((4-sulphonato-1-naphthyl)azo)naphthalenesulphonate can be expected to be not readily biodegradable in nature.