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REACH

Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt

EC number: 240-006-2 | CAS number: 15876-40-1

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 the test chemical: Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt
- Molecular formula: C27H32N2O6S2.1/3Al
- Molecular weight: 1658.0277 g/mol
- Smiles Notation: CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+] (CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].[Al+3]
- InChI: 1S/3C27H32N2O6S2.Al/c3*1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34) 35;/h3*9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;;;+3/p-3
- 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
Duration of test (contact time):: 2.021 mo
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:: other: Half-life
Value:: 50
Sampling time:: 2.021 mo
Remarks on result:: other: not readily biodegradable as estimated by BIOWIN model
Details on results:: Biowin1 (Linear Model Prediction) : -0.1655: Does Not Biodegrade Fast
Biowin2 (Non-Linear Model Prediction): 0.0001: Does Not Biodegrade Fast
Biowin3 (Ultimate Biodegradation Timeframe): 2.0207: Months
Biowin4 (Primary Biodegradation Timeframe): 2.8142: Weeks
Biowin5 (MITI Linear Model Prediction) : -0.6825: Does Not Biodegrade Fast
Biowin6 (MITI Non-Linear Model Prediction): 0.0001: Does Not Biodegrade Fast
Biowin7 (Anaerobic Model Prediction):-2.6066: Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO
Validity criteria fulfilled:: not specified
Interpretation of results:: not readily biodegradable
Conclusions:: The biodegradability of the substance Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt was calculated using seven different Biowin 1-7 models of the BIOWIN v4.10 software. The results indicate that the test chemical Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt 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 Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt (CAS no. 15876 -40 -1) 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 Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt 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 Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt (CAS no. 15876 -40 -1) 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 Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium saltis 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 study for target chemical Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt (CAS no. 15876 -40 -1) and its various experimental studies for its read across chemicals are summarized below for biodegradation in water endpoint.

Predicted data study was done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt (CAS no. 15876 -40 -1) 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 Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium saltis expected to be not readily biodegradable.

In a supporting weight of evidence study 28-days Manometric respirometry test was performed by using OECD guideline 301 F to determine the ready biodegradability of the read across item disodium 3- [(2,4 -dimethyl-5 -sulphonatophenyl)azo]-4 -hydroxynaphthalene-1 -sulphonate, CAS No. 4548 -53 -2 this study was taken from UERL laboratory report (2016). The test system included control, read across item and reference item. The concentration of read across 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 read across and reference item was determined by calculation. % Degradation was calculated using the values of BOD and ThOD for read across item and reference item. The BOD28 value of disodium 3-[(2,4-dimethyl-5- sulphonatophenyl)azo]-4-hydroxynaphthalene-1-sulphonate, CAS No. 4548-53-2 was observed to be mgO2 sup>/mg. ThOD was calculated as 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 12.807 %.Based on the results, the read across item, under the test conditions, was considered to be not readily biodegradable at 20± 1°C over a period of 28 days.

In another supporting weight of evidence study 28-days Manometric respirometry test was conducted by using OECD guideline 301 F to determine the ready biodegradability of the read across item Hydrogen [4-[4-(diethylamino)-2', 4'-disulphonatobenzhydrylidene] cyclohexa-2, 5-dien-1-ylidene] diethylammonium, sodium salt (CAS No. 129-17-9) from same source as mentioned above (UERL, 2016).. The concentration of read across and reference item (Sodium Benzoate) chosen for both the study was 100mg/L, while that of inoculum was 10ml/l. The BOD28 value of read across chemical Hydrogen [4-[4-(diethylamino)-2', 4'-disulphonatobenzhydrylidene] cyclohexa-2, 5-dien-1-ylidene] diethylammonium, sodium salt (CAS No. 129-17-9) was observed to be 0.0335 mgO2/mg. ThOD was calculated as 1.892 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 1.77%. Based on the results, the read across, under the test conditions, it is concluded that this read across chemical is non-biodegradable at 20 ± 1°C over a period of 28 days.

Further in next weight of evidence study the Biodegradation experiment was carried out for 48 days for evaluating the percentage biodegradation of the read across chemical 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt (CAS no. 2611-82-7) using modified OECD Guideline 302B (from Chemosphere jouranal, 1986). Activated sludge was used as a test inoculum. The sources of the activated sludge were treatment plants conveniently located to the laboratories carrying out the test. These treatment plants received communal and/or industrial wastewater. Concentration of inoculum i.e, activated sludge used was 0.5 g/l and initial read across substance conc. used in the study was 100 mg/l. Analytical methods involve the measurement of extinction at absorption maximum 412 nm and DOC (dissolved organic carbon).The percentage degradation of read across substance 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt was determined to be 5% by DOC removal. Based on the limit values for classification of Static Test – the read across chemical was classified in CATEGORY ‘D’. Thus, the read across substance 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-((4-sulfo-1-naphthalenyl)azo)-, trisodium salt is considered to be not readily biodegradable in nature.

Similarly, in last weight of evidence study the Biodegradation experiment was conducted under aerobic conditions for evaluating the percentage biodegradability of test substance trisodium (4E)-3-oxo-4-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-3,4-dihydronaphthalene-2,7-disulfonate (CAS no. 915 -67 -3) ( from the journal of Toxicological Sciences, 1978). Activated sludge was used as a test inoculum obtained from the municipal sewage treatment plant, Nakahama, Osaka. The return sludge was acclimated to the synthetic sewage for a week or longer, and it was used for the aerobic and anaerobic decomposition experiments. Synthetic sewage was prepared by dissolving Glucose, peptone and potassium dihydrogen phosphate, 30g each, in 1 liter water and the pH was adjusted to pH 7.0 with sodium hydroxide. Concentration of inoculum used for the study was 3000 mg/L. Percentage degradation of read across chemical was determined by measuring the absorbance (test material analysis), oxygen uptake and BOD parameter. For the aerobic decomposition of dyes with sludge, 250 ml of 0.03 M dye solution was added to 750 ml of sludge (MLSS ca, 3,000 ppm), and bubbled with air sufficiently at 20°C. 5ml sample was taken out once a day. After sampling 5ml of synthetic sewage was added to the mixture then each sample was filtered through filter paper and diluted twenty times prior to the spectrophotometric measurement at the absorption maximum within the visible range. The decrease of dyes concentration was expressed in terms of percent to the initial absorption whereas measurement oxygen uptake by sludge involve 2.0 ml of sludge, 0.2 ml of 1,000 ppm dye solution, and O.2 ml of 20% potassium hydroxide were pipetted into the vessel, the side arm and central well, respectively. The sludge and the dye solution were mixed and the vessel was shaken at 25oC. The oxygen uptake was measured. The oxygen uptake by sludge alone was subtracted from the by dye addition. For determining the BOD values, read across chemical solutions (10, 20 and 40 ppm) were prepared with the seeded dilution water and kept at 20°C. The dissolved oxygen contents were then measured by using a dissolved oxygen meter. The percentage degradation of read across chemical trisodium (4E)-3-oxo-4-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-3,4-dihydronaphthalene-2,7-disulfonate was determined to be 20% in 10 days by using the test material analysis parameter. From the oxygen uptake by Warburg’s manometer, the low activity of the sludge to dye was obtained and by using the dissolved oxygen meter, the dissolved oxygen contents on the 5th day were essentially the same to initial ones. Thus, based on percentage degradation, the read across chemical trisodium (4E)-3-oxo-4-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-3,4-dihydronaphthalene-2,7-disulfonate was considered to be not readily biodegradable in nature.

Thus based on the results of all the studies mentioned above it is concluded that the test chemical Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt (CAS no. 15876 -40 -1) can be considered to be not readily biodegradable in water.

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