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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:
The prediction was done by using OECD QSAR tool box v3.4
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material: Trisodium [2-[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)] cuprate(3-)
- IUPAC name: Trisodium [2-[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cuprate(3-)
- Molecular formula: C24H11Cl3CuN7O9S2.3Na
- Molecular weight: 822.41 g/mole
- Smiles :Clc4c(nc(nc4Cl)Cl)Nc5cc(cc7c5O[Cu]63N7=NC(c2ccccc2)N=N6c1c(cc(cc1)S(=O)(=O)O[Na])C(=O)O3)S(=O)(=O)O[Na]
- Substance type: Organic
- Physical state: Solid
Oxygen conditions:
not specified
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:
0.783
Sampling time:
28 d
Remarks on result:
other: other details not available
Details on results:
Percent biodegradation of test chemical Trisodium [2-[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cuprate(3-) (CAS no. 70161-20-5) was estimated to be 0.7833 % 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" )  and "d" )  and "e" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and ("n" and ( not "o") )  )  and ("p" and ( not "q") )  )  and "r" )  and ("s" and "t" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SNAr AND SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds AND SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.4

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SNAr AND SNAr >> Nucleophilic aromatic substitution AND SNAr >> Nucleophilic aromatic substitution >> Halo-pyrimidines by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 6) 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 No pKa value AND No pKb value by Ionization at pH = 1

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Basic [0,10) by Ionization at pH = 1

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl halide AND Carboxylic acid AND Fused carbocyclic aromatic AND Fused saturated heterocycles AND Fused unsaturated heterocycles AND N-Alkyldiazene AND Phenol AND Pyrimidine AND Sulfonic acid AND Unsaturated heterocyclic fragment by Organic Functional groups

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Alkene by Organic Functional groups

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl halide AND Carboxylic acid AND Fused carbocyclic aromatic AND Fused saturated heterocycles AND Fused unsaturated heterocycles AND N-Alkyldiazene AND Phenol AND Pyrimidine AND Sulfonic acid AND Unsaturated heterocyclic fragment by Organic Functional groups

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Alkyl arenes by Organic Functional groups

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl halide AND Carboxylic acid AND Fused carbocyclic aromatic AND Fused saturated heterocycles AND Fused unsaturated heterocycles AND N-Alkyldiazene AND Phenol AND Pyrimidine AND Sulfonic acid AND Unsaturated heterocyclic fragment by Organic Functional groups

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Alkyl halide by Organic Functional groups

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl halide AND Carboxylic acid AND Fused carbocyclic aromatic AND Fused saturated heterocycles AND Fused unsaturated heterocycles AND N-Alkyldiazene AND Phenol AND Pyrimidine AND Sulfonic acid AND Unsaturated heterocyclic fragment by Organic Functional groups

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Nitrile OR Nitrobenzene by Organic Functional groups

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl halide AND Carboxylic acid AND Fused carbocyclic aromatic AND Fused saturated heterocycles AND Fused unsaturated heterocycles AND N-Alkyldiazene AND Phenol AND Pyrimidine AND Sulfonic acid AND Unsaturated heterocyclic fragment by Organic Functional groups

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Tetralin by Organic Functional groups

Domain logical expression index: "r"

Similarity boundary:Target: OS(=O)(=O)c1ccc2c(c1)C(=O)O{-}.[Cu]{2+}13N2=NC(c2ccccc2)N=N1c1cc(S(O)(=O)=O)cc(Nc2c(Cl)c(Cl)nc(Cl)n2)c1O{-}.3
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of BCF which is >= 0.349 log(L/kg wet)

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of BCF which is <= 0.971 log(L/kg wet)

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
Percent biodegradation of test chemical Trisodium [2-[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cuprate(3-) (CAS no. 70161-20-5) was estimated to be 0.7833 % by considering BOD as parameter and microorganisms as inoculum in 28 days. Based on this percent biodegradability value it is concluded that this test chemical is not readily biodegradable.
Executive summary:

Biodegradability of test chemical Trisodium [2-[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cuprate(3-) (CAS no.70161 -20 -5) was estimated by using OECD QSAR tool box v3.4 considering five closest read across chemicals with log kow as primary descriptor. Percent biodegradation of test chemical Trisodium [2-[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cuprate(3-) (CAS no. 70161-20-5) was estimated to be 0.7833 % by considering BOD as parameter and microorganisms as inoculum in 28 days. Based on this percent biodegradability value it is concluded that this test chemical is not readily biodegradable.

Description of key information

Biodegradability of test chemical Trisodium [2-[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cuprate(3-) (CAS no.70161 -20 -5) was estimated by using OECD QSAR tool box v3.4 considering five closest read across chemicals with log kow as primary descriptor. Percent biodegradation of test chemical Trisodium [2-[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cuprate(3-) (CAS no. 70161-20-5) was estimated to be 0.7833 % by considering BOD as parameter and microorganisms as inoculum in 28 days. Based on this percent biodegradability value it is concluded that this test chemical is not readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed

Additional information

Predicted data study for target chemical Trisodium [2-[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cuprate(3-) (CAS no.70161 -20 -5) and two experimental studies for read across chemicals have been conducted and their results are summarized below for biodegradation endpoint.

 

In first weight of evidence study the biodegradability of test chemical Trisodium [2-[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cuprate(3-) (CAS no.70161 -20 -5) was estimated by using OECD QSAR tool box v3.4 considering five closest read across chemicals with log kow as primary descriptor. Percent biodegradation of test chemical Trisodium [2-[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cuprate(3-) (CAS no. 70161-20-5) was estimated to be 0.7833 % by considering BOD as parameter and microorganisms as inoculum in 28 days. Based on this percent biodegradability value it is concluded that this test chemical is not readily biodegradable.

 

Another experimental weight of evidence study was done from Unique Ecotox Research Laboratory ( 2016) in this study the 28-days Manometric respirometry test was used by following the OECD guideline 301 F to determine the ready biodegradability of the read across chemical aluminium, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-1H-indole-5-sulfonic acid complex (CAS No. 16521 -38 -3). The test system included control, test item and reference item. The concentration of read across chemical and reference item (Sodium Benzoate) chosen for the study was and 30 mg/l, while that of inoculum was 10ml/l. ThOD (Theoretical oxygen demand) of read across chemical and reference item was determined by calculation. % Degradation was calculated using the values of BOD and ThOD for read across chemical item and reference item. The BOD28 value of aluminium, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-1H-indole-5-sulfonic acid complex was observed to be 0.067 mgO2/mg. ThOD was calculated as 1.460 mgO2/mg. Accordingly, the % degradation of the read across chemical after 28 days of incubation at 20 ± 1°C according to manometric respirometry test was determined to be -4.566 %. Based on the results, the read across chemical, under the test conditions, was considered to be not readily biodegradable at 20 ± 1°C over a period of 28 days.

 

Last weight of evidence study was done by from authoritative database (J check, 2017) in this study the Biodegradation experiment was carried out of read across chemical 2-Chloro-4-ethylamine-6-isopropylamine-1,3,5-triazine (CAS no. 1912-24-9) by taking activated sludge as inoculums at 30 mg/L concentration . The initial concentration of read across chemical taken was 100 mg/L. Biodegradation was analyzed by using two parameters namely BOD and HPLC. The study design was of standard type. Percent biodegradation of read across chemical2-Chloro-4-ethylamine-6-isopropylamine-1,3,5-triazine was observed to be 1.0 % by both BOD and HPLC parameters in 28 days. Therefore it is concluded that read across chemical 2-Chloro-4-ethylamine-6-isopropylamine-1,3,5-triazine is not readily biodegradable.

 

On the basis of all the studies mentioned above it can be concluded that test chemical Trisodium [2-[[α-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cuprate(3-) (CAS no.70161 -20 -5) is not readily biodegradable.