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REACH

Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-)

EC number: 258-272-3 | CAS number: 52953-39-6

Life Cycle description
Uses advised against

Environmental fate & pathways

Biodegradation in water: screening tests

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Reference

Endpoint:: biodegradation in water: ready biodegradability
Type of information:: calculation (if not (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:: Data is from computational model developed by USEPA
Qualifier:: according to guideline
Guideline:: other: Modeling database
Principles of method if other than guideline:: The Biodegradation Probability Program (BIOWIN) estimates the probability for the rapid aerobic biodegradation of an organic chemical in the presence of mixed populations of environmental microorganisms .The model is part of the EpiSuite program of the US-EPA. Estimations are made with BIOWIN version 4.10. Estimates are based upon fragment constants that were developed using multiple linear and non-linear regression analyses. Experimental biodegradation data for the multiple linear and non-linear regressions were obtained from Syracuse Research Corporation's (SRC) data base of evaluated biodegradation data (Howard et. al., 1987). This version (v4.10) designates the models as follows (see also Boethling et al. 2003):
Biowin1 = linear probability model
Biowin2 = nonlinear probability model
Biowin3 = expert survey ultimate biodegradation model
Biowin4 = expert survey primary biodegradation model
Biowin5 = MITI linear model
Biowin6 = MITI nonlinear model
Biowin7 = anaerobic biodegradation model
GLP compliance:: not specified
Specific details on test material used for the study:: - Name of test material: Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-)
- Molecular formula: C36H21CrN8O11S.2H
- Molecular weight: 827.6847 g/mole
- Smiles : [H+].[H+].Cc1c\2c(n(n1)c3ccccc3)O[Cr-2]45(Oc6ccc(cc6/N=N2)[N+](=O)[O-])Oc7ccc8ccccc8c7/N=N/c9c1ccc(cc1c(cc9O4)S(=O)(=O) O5)[N+](=O)[O-]
- Inchl: 1S/C20H13N3O7S.C16H13N5O4.Cr/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;/h1-10,24-25H,(H,28,29,30);2-9,22-23H,1H3;/q;;+3/p-3/b22-21+;18-17+;
- Substance type: Organic
- Physical state: Solid
Oxygen conditions:: other: aerobic (Biowin 1-6) and anaerobic (Biowin 7)
Inoculum or test system:: other: mixed populations of environmental microorganisms
Details on study design:: Using the computer tool BIOWIN v4.10 by US-EPA (EPIWIN) the aerobic as well as the anaerobic biodegradability of the test material can be estimated. The follwoing seven different models are used by the tool: Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI LInear Model, MITI Non-Linear Model and Anaerobic Model (calles Biowin 1-7, respectively). Due to this results the overall prediction of readily biodegradability is done for the desired chemical.

Biowin 1 and 2, are intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium.
Biowin 1 (Linear model)
The fast biodegradation probability for any compound is calculated by summing, for all the fragments present in that compound, the fragment coefficient multiplied by the number of instances of the fragment in the compound (for MW, the value of that parameter is multiplied by its coefficient), and then adding this summation to the equation constant which is 0.7475. The summed values for each fragment coefficient multiplied by the number of instances appear in the "VALUE" column of the linear results screen.

Biowin 2 (Non-linear model)
Calculation of the fast biodegradation probability for any compound begins by summing, for all the fragments present in that compound, the fragment coefficient multiplied by the number of instances of the fragment in the compound (for MW, the value of that parameter is multiplied by its coefficient), then adding this summation to the equation constant which is 3.0087. The summed values for each fragment coefficient multiplied by the number of instances appear in the "VALUE" column of the non-linear results screen. The non-linear fast biodegradation probability is then calculated from the logistic equation as follows, where total = 3.0087 + the summation as described above:

Biowin 3 and 4 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment.

Biowin 5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C. These models use an approach similar to that used to develop Biowin1 and 2. This protocol for determining ready biodegradability is among six officially approved as ready biodegradability test guidelines of the OECD (Organization for Economic Cooperation and Development). A total dataset of 884 chemicals was compiled to derive the fragment probability values that are applied in this MITI Biodegradability method. The dataset consists of 385 chemical that were critically evaluated as "readily degradable" and 499 chemicals that were critically evaluated as "not readily biodegradable".

Biowin 7, the anaerobic biodegradation model, is the most recent. As for the other Biowin models, multiple (linear) regression against molecular fragments was used to develop the model, which predicts probability of rapid degradation in the "serum bottle" anaerobic biodegradation screening test. This endpoint is assumed to be predictive of degradation in a typical anaerobic digester. Biowin7 estimates the probability of fast biodegradation under methanogenic anaerobic conditions; specifically, under the conditions of the "serum bottle" anaerobic biodegradation screening test (Meylan et al. 2007). A total of 169 compounds with serum bottle test data were identified for use in model development.

Out of seven different Biowin models, Biowin model 3 and 4 will help in estimating biodgeradability of the test chemical which was described as below-

Ultimate Biodegradation Timeframe and Primary Biodegradation Timeframe (Biowin 3 and 4)
These two models estimate the time required for "complete" ultimate and primary biodegradation. Primary biodegradation is the transformation of a parent compound to an initial metabolite. Ultimate biodegradation is the transformation of a parent compound to carbon dioxide and water, mineral oxides of any other elements present in the test compound, and new cell material. Then the rating was given to each model, which indicates the time required to achieve ultimate and primary biodegradation in a typical or "evaluative" aquatic environment. The ratings for each compound were averaged to obtain a single value for modeling. The ultimate or primary rating of a compound is calculated by summing, for all the fragments present in that compound.
: Key result
Parameter:: probability of ready biodegradability (QSAR/QSPR)
Remarks on result:: other: not readily biodegradable as estimated by BIOWIN model
Details on results:: Biowin1 (Linear Model Prediction) : Does not Biodegrade Fast: 0.0521
Biowin2 (Non-Linear Model Prediction): Does not Biodegrade Fast: 0.0000
Biowin3 (Ultimate Biodegradation Timeframe): Recalcitarant: 0.7143
Biowin4 (Primary Biodegradation Timeframe): weeks-months:2.4829
Biowin5 (MITI Linear Model Prediction) : Does not Biodegrade Fast:-1.6648
Biowin6 (MITI Non-Linear Model Prediction): Does not Biodegrade Fast: 0.0000
Biowin7 (Anaerobic Model Prediction): Does not Biodegrade Fast: -1.4730
Ready Biodegradability Prediction: NO
Validity criteria fulfilled:: not specified
Interpretation of results:: not readily biodegradable
Conclusions:: The biodegradability of the test chemical Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was calculated using seven different Biowin 1-7 models of the BIOWIN v4.10 software. The results indicate that the test chemical Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) is expected to be not readily biodegradable.
Executive summary:: Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) (CAS no. 52953 -39 -6) 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 Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) is expected to be not readily biodegradable.

Description of key information

Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) (CAS no. 52953 -39 -6) 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 Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) is expected to be not readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:: under test conditions no biodegradation observed

Additional information

Predicted data studies for target chemical Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) (CAS no. 52953 -39 -6) and two experimental studies for its read across chemicals have been conducted and their results are summarized below.

In first weight of evidence study Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) (CAS no. 52953 -39 -6) 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 Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) is expected to be not readily biodegradable.

In another weight of evidence study the biodegradability of test chemical Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7- nitronaphthalene-1-sulphonato(3-)]chromate(2-) (CAS no. 52953-39-6) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemical log Kow as primary descriptor. Percent biodegradation of the test chemical Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl- 3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7 -nitronaphthalene-1-sulphonato(3-)]chromate(2-)was estimated to be 1.14 % by considering BOD as parameter and Microorganism as inoculum in 28 days. On the basis of percent degradability value it can be concluded that test chemical Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo] -5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-)is not readily biodegradable.

Next weight of evidence study was done from Fresenius' Z. Anal. Chem. journal 319: 433-4; 1984 in this study an experiment was conducted to determine biodegradability of read across chemical Sodium 3-hydroxy-4-[(2-hydroxynaphthyl)azo]-7-nitronaphthalene-1-sulphonate by analyzing its ThOD, BOD, COD, TOC and BOD5/TOC ratio. The COD measurement was performed by the potassium dichromate reflux method based on Japanese Industrial Standards. In the BOD measurement, a sample solution was taken into a container. Then JIS-BOD testing solutions, i.e. 3 ml of A solution and 1 ml of B, C, D solutions were added to the sample solution, respectively. Then 5 ml of the supernatant of the municipal sewage activated sludge was added to the Sample solution and diluted to 300 ml with water. Immediately, the BOD-time curve was recorded at 20oCusing an Ohkura OM-200I type coulometer. The TOC measurement was carried out by a Yanagimoto TOC-ILW. The ThOD, COD, BOD, TOC and BOD5/TOC ratio determined be 1.24, 0.83, 0.143, 0.33, and 0.43 respectively. on the basis of BOD5/TOC ratio value it is concluded that read across chemical Sodium3-hydroxy-4-[(2-hydroxynaphthyl)azo]-7-nitronaphthalene-1-sulphonate A shows high resistance to aerobic degradation it means it is not readily biodegradable in aerobic condition.

Last weight of evidence study was done from IUCLID dataset (2000) in this study the Biodegradability of read across chemical (4Z)-4-[(1-hydroxynaphthalen-2-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid (CAS no.1787-61-7) was determined by using OECD Guide–line 301 A (old version) "Ready Biodegradability: Modified AFNOR Test". The test chemical (4Z)-4-[(1-hydroxynaphthalen-2-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid undergoes 4.6% biodegradation by using activated sludge domesticated nonadapted inoculums and by considering DOC as parameter , test material concentration used was 40 mg/L in 28 days. On the basis of percent biodegradability it is concluded that this read across chemical (4Z)-4-[(1-hydroxynaphthalen-2-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid is not readily biodegradable.

On the basis of all the studies mentioned above it can be concluded that target chemical Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) (CAS no. 52953 -39 -6) is not readily biodegradable.

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