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Environmental fate & pathways

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:
accepted calculation method
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:
The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of the test material (IUPAC name): disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-)
- Molecular formula: C32H19Cu2N7Na2O14S4
- Molecular weight: 1026.87 g/mol
- Smiles: c1(S(=O)(=O)[O-])c(\N=N\c2cc(ccc2[O-])S(=O)(=O)N)c([O-])c2ccc(Nc3cc4cc(c(\N=N\c5c(ccc(c5)S(=O)(=O)N)[O-])c(c4cc3)[O-])S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Cu+2].[Cu+2]
- Inchl: 1S/C32H25N7O14S4.2Cu.2Na/c33-54(44,45)19-3-7-25(40)23(13-19)36-38-29-27(56(48,49)50)11-15-9-17(1-5-21(15)31(29)42)35-18-2-6-22-16(10-18)12-28(57(51,52)53)30(32(22)43)39-37-24-14-20(55(34,46)47)4-8-26(24)41;;;;/h1-14,35,40-43H,(H2,33,44,45)(H2,34,46,47)(H,48,49,50)(H,51,52,53);;;;/q;2*+2;2*+1/p-6/b38-36+,39-37+;;;;
- Substance type: Organic
Oxygen conditions:
aerobic
Inoculum or test system:
other: Micro-organisms
Duration of test (contact time):
28 d
Based on:
not specified
Parameter followed for biodegradation estimation:
other: BOD
Key result
Parameter:
other: BOD
Value:
0.8
Sampling time:
28 d
Remarks on result:
other: Other details not known
Details on results:
Test substance undergoes 0.8% degradation by BOD 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 "f" )  and "g" )  and "h" )  and ("i" and "j" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Amine OR Anion OR Aromatic compound OR Azo compound OR Cation OR Secondary amine OR Secondary aromatic amine OR Sulfonamide OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "b"

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 Azo [-N=N-] OR Miscellaneous metal [Ni, Cu, Zr, Be] OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfamide, aromatic attach [-SO2-N] OR Sulfonate, aromatic attach [-SO2-O] OR Sulfonyl amide, aromatic attach [-S(=O)N-] OR Sulfur, nitrogen attach [-S-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aromatic amine OR Aryl OR Azo OR Fused carbocyclic aromatic OR Overlapping groups OR Phenol OR Sulfonamide OR Sulfonic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

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

Domain logical expression index: "e"

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

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 405 Da

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 1.35E003 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
under test conditions no biodegradation observed
Conclusions:
The test chemical disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) was estimated to be not readily biodegradable in water.
Executive summary:

Biodegradability of disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) (CAS no. 6798 -03 -4) is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 0.8% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) was estimated to be not readily biodegradable in water.

Description of key information

Biodegradability of disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) (CAS no. 6798 -03 -4) is predicted using QSAR toolbox version 3.3 (2018) with logKow as the primary descriptor. Test substance undergoes 0.8% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) 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

Predicted data for the target compound disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2 -) (CAS No. 6798-03-4) and various supporting weight of evidence studies for its structurally and functionally similar read across substance were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2018) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) (CAS No. 6798-03-4) was estimated.Test substance undergoes 0.8% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) was estimated to be not readily biodegradable in water.

 

In a supporting weight of evidence study from experimental study report (Sustainability Support Services (Europe) AB, report no. 2519-30-4/01/2016/RBD, 2016) for the read across chemical Tetrasodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate (CAS no. 2519-30-4),28-days Manometric respirometry test following the OECD guideline 301F to determine the ready biodegradability of the read across item tetrasodium 1 -acetamido-2 -hydroxy-3 -(4 -((4 -sulphonato phenylazo)-7 -sulphonato-1 -naphthylazo))naphthalene-4,6 -disulphonate, CAS No. 2519 -30 -4. The test system included control, test item and reference item. The concentration of test and reference item ( Sodium Benzoate) chosen for both the study was 30 mg/L, while that of inoculum was 10 ml/l. ThOD (Theoretical oxygen demand) of test and reference item was determined by calculation. % Degradation was calculated using the values of BOD and ThOD for test item and reference item. The BOD28 value of tetrasodium 1 -acetamido-2 -hydroxy-3 -(4 -((4 -sulphonatophenylazo)-7 -sulphonato-1 -naphthylazo))naphthalene-4,6 -disulphonate, CAS No. 2519 -30-4 was observed to be 0.050mgO2sup>/mg. ThOD was calculated as 1.088 mgO2/mg. Accordingly, the % degradation of the test item after 28 days of incubation at 20 ± 1°C according to manometric respirometry test was determined to be 4.596%.Based on the results, the test item, under the test conditions, was considered to be not readily biodegradable at 20 ± 1°C over a period of 28 days.

 

For the read across chemical Disodium 5-amino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate (CAS no. 3567-66-6), 28-days Manometric respirometry testfollowing the OECD guideline 301Fto determine the ready biodegradability of the test item disodium 5 -amino-4 -hydroxy-3 -(phenylazo)naphthalene-2,7 -disulphonate, CAS No. 3567 -66 -6. The test system included control, test item and reference item. The concentration of test and reference item ( Sodium Benzoate) chosen for both the study was 30 mg/L, while that of inoculum was 10 ml/l. ThOD (Theoretical oxygen demand) of test and reference item was determined by calculation. % Degradation was calculated using the values of BOD and ThOD for test item and reference item. The BOD28 value of disodium 5 -amino-4 -hydroxy-3 -(phenylazo)naphthalene-2,7 -disulphonate, CAS No. 3567-66-6 was observed to be 0.022 mgO2sup>/mg. ThOD was calculated as 1.267 mgO2/mg. Accordingly, the % degradation of the read across item after 28 days of incubation at 20 ± 1°C according to manometric respirometry test was determined to be 1.754 %.Based on the results, the test item, under the test conditions, was considered to be not readily biodegradable at 20 ± 1°C over a period of 28 days.

 

On the basis of above results for target chemical disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) (from OECD QSAR toolbox version 3.3, 2018) and for its read across substance (from UERL study report), it can be concluded that the test substance disodium [μ-[[7,7'-iminobis[4-hydroxy-3-[[2-hydroxy-5-sulphamoylphenyl]azo]naphthalene-2-sulphonato]](6-)]]dicuprate(2-) can be expected to be not readily biodegradable in nature.