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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.3.4
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of the test material: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- IUPAC name: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- Molecular formula: C10H9NO7S2
- Molecular weight: 319.3131 g/mol
- Substance type: Organic
- Smiles: c1c2cc(c(cc2c(cc1S(=O)(=O)O)O)N)S(=O)(=O)O
- Physical state: Solid (Light grey, to, Off-white) powder
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:
0.367
Sampling time:
28 d
Remarks on result:
other: other details not available
Details on results:
The test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid showed 0.366 % 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 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" or "b" or "c" or "d" )  and ("e" and ( not "f") )  )  and "g" )  and "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 Non-covalent interaction AND Non-covalent interaction >> DNA intercalation AND Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines AND Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines by DNA binding by OASIS v.1.4

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Michael-type addition to quinoid structures  AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Anilines by Protein binding by OASIS v1.4

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Non-covalent interaction AND Non-covalent interaction >> DNA intercalation AND Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines AND Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines by DNA binding by OASIS v.1.4

Domain logical expression index: "f"

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 and Trihydroxybenzenes OR No alert found OR Non-covalent interaction >> DNA intercalation >> Amino Anthraquinones OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Non-covalent interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Amino Anthraquinones OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation (indirect) >> p-Aminobiphenyl Analogs OR Radical >> Radical mechanism via ROS formation (indirect) >> Polynitroarenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones and Trihydroxybenzenes 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 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Amino Anthraquinones OR SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >> p-Aminobiphenyl Analogs OR SN1 >> Nucleophilic attack after nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Polynitroarenes OR SN2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.4

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 Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Primary aromatic amine,hydroxyl amine and its derived esters (Genotox) OR Structural alert for genotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 341 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
The test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid showed 0.366 % biodegradation by considering BOD as parameter and microorganisms as inoculums in 28 days. By this value of percent biodegradation the test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid is considered to be not readily biodegradable.
Executive summary:

Biodegradability of test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid is predicted using OECD QSAR tool box v.3.4 using log kow as primary descriptor. The test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid showed 0.366 % biodegradation by considering BOD as parameter and microorganisms as inoculums in 28 days. By this value of percent biodegradation the test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid is considered to be not readily biodegradable.

Description of key information

Biodegradability of test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid is predicted using OECD QSAR tool box v.3.4 using log kow as primary descriptor. The test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid showed 0.366 % biodegradation by considering BOD as parameter and microorganisms as inoculums in 28 days. By this value of percent biodegradation the test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid is considered to be not readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed

Additional information

Predicted data for the target compound 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS No.90-40-4) 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 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid is predicted using OECD QSAR tool box v.3.4 using log kow as primary descriptor. The test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid showed 0.366 % biodegradation by considering BOD as parameter and microorganisms as inoculums in 28 days. By this value of percent biodegradation the test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid is considered to be not readily biodegradable.

Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to predict the biodegradation potential of the test chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS No: 90-40-4) 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 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid is not readily biodegradable.

In the supporting weight of evidence study from authoritative database (J check, 2017) of read across chemical dipotassium7-hydroxynaphthalene-1, 3-disulfonate (CAS no. 842-18-2) was subjected to biodegradation test by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD parameter. The initial concentration of read across chemical was 100 mg/L and study design is of standard type. After 4 weeks read cross chemical showed 0% biodegradation by BOD parameter so it is concluded that it is not readily biodegradable.

In another supporting weight of evidence study from authoritative database (J check, 2017) the read across chemical Sodium 5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate (CAS no. 5460-09-3) was subjected to biodegradation test by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by using O2 consumption (BOD), TOC removal and test material analysis by UV vis parameter. The initial concentration of read across chemical was 100 mg/L and study design is of standard type. After 2 weeks (14 days) read across chemical Sodium 5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate showed 0% biodegradation by O2 consumption (BOD) parameter, 5 % biodegradation by TOC removal parameter and less than 0 % biodegradation by test material analysis by UV Vis parameter in 14 days. So it is concluded that this read across chemical is not readily biodegradable.

 

On the basis of above results for target chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS No: 90-40-4) from ( EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across substances ( from authoritative database) the target chemical 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid can be expected to be not readily biodegradable.

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