Aluminium, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-1H-pyrazole-3-carboxylic acid complex

Endpoint summary

Description of key information

Stability:

Hydrolysis:

Half life of hydrolysis of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)was estimated by using OECD QSAR tool box v3.3 and using five closest read across chemicals with log kow as primary descriptor. The half life of hydrolysis of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) was determined to be 224.78 days .

On the basis of half life of hydrolysis value it is concluded that this test chemical is not hydrolysable.

Biodegradation:

Biodegradation in water

42-days Closed Bottle test following the OECD guideline 301 D to determine the ready biodegradability of the test item aluminum tris(4 -{[3 -carboxy-5 -oxo-1 -(4 -sulfophenyl)-4,5 -dihydro-1H-pyrazol-4 -yl]diazenyl}benzenesulfonate) (CAS No.12225 -21 -7) (Experimental study report, 2018). The study was performed at a temperature of 20°C. The test system included control, test item and reference item. Polyseed were used for this study. 1 polyseed capsule were added in 500 ml D.I water and then stirred for 1 hour for proper mixing and functioning of inoculum. This gave the bacterial count as 107 to 108 CFU/ml. At the regular interval microbial plating was also performed on agar to confirm the vitality and CFU count of microorganism. The concentration of test and reference item (Sodium Benzoate) chosen for both the study was 4 mg/L, while that of inoculum was 32 ml/l. OECD mineral medium was used for the study. 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 %degradation of procedure control (reference item) was also calculated using BOD & ThOD and was determined to be 75.3%. Degradation of Sodium Benzoate exceeds 46.38 % on 7 days & 61.44 % on 14th day. The activity of the inoculum is thus verified and the test can be considered as valid. The BOD42 value of test chemical was observed to be 0.75 mgO2/mg. ThOD was calculated as 2.76 mgO2/mg. Accordingly, the % degradation of the test item after 42 days of incubation at 20 ± 1°C according to Closed Bottle test was determined to be 27.17%. Based on the results, the test item, under the test conditions,was considered to beprimary inherently biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface prediction model was run to predict the half-life in water and sediment for the test compound  aluminum tris(4 -{[3 -carboxy-5 -oxo-1 -(4 -sulfophenyl)-4,5 -dihydro-1H-pyrazol-4 -yl]diazenyl}benzenesulfonate) (CAS No: 12225-21-7). If released in to the environment, 14.7 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) in water is estimated to be 37.5 days (900 hrs). The half-life (37.5 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is low whereas the half-life period of aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) in sediment is estimated to be 337.5 days (8100 hrs). However, at the percentage release of test chemical into sediments is less than 1% (i.e., reported as 0.163%) indicates that test chemical is not persistent in sediments as well.

Biodegradation in soil

The half-life period of aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) (CAS No: 12225 -21 -7) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database. If released into the environment, 85.1 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate), it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.

Bioaccumulation:

Bioaccumulation: aquatic sediments:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for  test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) (CAS No: 12225-21-7) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) is not expected to bio accumulate in the aquatic environment.

Transport and distribution:

Adsorption/desorption:

The adsorption coefficient Koc in soil and in sewage sludge aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) (CAS No. 12225-21-7) was determined by the Reverse Phase High Performance Liquid Chromatographic method. The reference substances were chosen according to estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were 2-nitrophenol, nitrobenzene, 4-nitrobenzamide, N, N-dimethylbenzamide, Nmethylbenzamide and benzamide were chosen having Koc value ranging from 1.239 to 2.4.

The Log Koc value of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) was determined to be 0.7040 dimensionless at 25°C. Based on the value of log Koc it is concluded that this test chemical has negligible sorption to soil and sediments and therefore has rapid migration potential to ground water.

Additional information

Stability:

Hydrolysis:

Results of predicted data study of target chemical tris (4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)and experimental study of its parent compound as read across chemicals are summarized below for hydrolysis endpoint.

 

In first weight of evidence study the half life of hydrolysis of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)was estimated by using OECD QSAR tool box v3.3 and using five closest read across chemicals with log kow as primary descriptor. The half life of hydrolysis of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) was determined to be 224.78 days. On the basis of half life of hydrolysis value it is concluded that this test chemical is not hydrolysable.

 

Next study was experimental study done from authoritative database (HSDB, 2017) for read across chemical trisodium 5-hydroxy-1-(4-sulphophenyl)-4-(4-sulphophenylazo)pyrazole-3-carboxylate (CAS no. 1934 -21 -0) In this study the read across chemical is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions On the basis of this it is concluded that this read across chemical is not hydrolysable.

 

Last study was also experimental study done from same source as mentioned above (HSDB, 2017) for another read across chemical Disodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (CAS no. 2783 -94 -0). In this study the read across chemical is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions On the basis of this it is concluded that this read across chemical is not hydrolysable.

On the basis of all the studies mentioned above it is concluded that half life of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) was 224.78 days. By considering half life value it is concluded that this test chemical is not hydrolysable and other both experimental studies of read across chemical also support it.

Biodegradation:

Biodegradation in water

42-days Closed Bottle test following the OECD guideline 301 D to determine the ready biodegradability of the test item aluminum tris(4 -{[3 -carboxy-5 -oxo-1 -(4 -sulfophenyl)-4,5 -dihydro-1H-pyrazol-4 -yl]diazenyl}benzenesulfonate) (CAS No.12225 -21 -7) (Experimental study report, 2018). The study was performed at a temperature of 20°C. The test system included control, test item and reference item. Polyseed were used for this study. 1 polyseed capsule were added in 500 ml D.I water and then stirred for 1 hour for proper mixing and functioning of inoculum. This gave the bacterial count as 107 to 108 CFU/ml. At the regular interval microbial plating was also performed on agar to confirm the vitality and CFU count of microorganism. The concentration of test and reference item (Sodium Benzoate) chosen for both the study was 4 mg/L, while that of inoculum was 32 ml/l. OECD mineral medium was used for the study. 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 %degradation of procedure control (reference item) was also calculated using BOD & ThOD and was determined to be 75.3%. Degradation of Sodium Benzoate exceeds 46.38 % on 7 days & 61.44 % on 14th day. The activity of the inoculum is thus verified and the test can be considered as valid. The BOD42 value of test chemical was observed to be 0.75 mgO2/mg. ThOD was calculated as 2.76 mgO2/mg. Accordingly, the % degradation of the test item after 42 days of incubation at 20 ± 1°C according to Closed Bottle test was determined to be 27.17%. Based on the results, the test item, under the test conditions,was considered to beprimary inherently biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface prediction model was run to predict the half-life in water and sediment for the test compound  aluminum tris(4 -{[3 -carboxy-5 -oxo-1 -(4 -sulfophenyl)-4,5 -dihydro-1H-pyrazol-4 -yl]diazenyl}benzenesulfonate) (CAS No: 12225-21-7). If released in to the environment, 14.7 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) in water is estimated to be 37.5 days (900 hrs). The half-life (37.5 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is low whereas the half-life period of aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) in sediment is estimated to be 337.5 days (8100 hrs). However, at the percentage release of test chemical into sediments is less than 1% (i.e., reported as 0.163%) indicates that test chemical is not persistent in sediments as well.

Biodegradation in soil

The half-life period of aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) (CAS No: 12225 -21 -7) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database. If released into the environment, 85.1 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate), it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.

On the basis of available information, the test substance aluminum tris(4 -{[3 -carboxy-5 -oxo-1 -(4 -sulfophenyl)-4,5 -dihydro-1H-pyrazol-4 -yl]diazenyl}benzenesulfonate) can be considered to be inherently biodegradable in nature.

Bioaccumulation:

Bioaccumulation: aquatic sediments:

Results of predicted data study for target compound aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) (CAS No: 12225-21-7) and experimental study for its parent compound as read across chemical are summarized below for bioaccumulation in water and sediment endpoint.

 

In a key study prediction was done from BCFBAF Program (v3.00) model of Estimation Program interface Interface (EPI suite, 2017) in this study the estimated bio concentration factor (BCF) for  test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)(CAS No: 12225-21-7) was 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) is not expected to bio accumulate in the aquatic environment.

Another study was supporting experimental study for parent compound of target chemical as read across chemical from authoritative database ( Jcheck, 2017) in this study the Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical trisodium 5-hydroxy-1-(4-sulphophenyl)-4-(4-sulphophenylazo)pyrazole-3-carboxylate (CAS no 1934-21-0) on test organism Cyprinus carpio. Recovery ratio of Test water was at 1st concentration area: 91.7 % and at 2nd concentration area: 83 .0%, Fish: 90.6 %, and Limit of detection in Fish was 0.17 mg/L

Nominal concentrations used was 1st Concentration area: 0.6 mg/L (w/v), 2nd Concentration area: 0.06 mg/L (w/v) and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) ≥ 1000 ppm(w/v). The lipid content of fish was 2.8 %.

 

Thus according to static Fish test the BCF value for read across chemical trisodium 5-hydroxy-1-(4-sulphophenyl)-4-(4-sulphophenylazo)pyrazole-3-carboxylate was observed to be ≤0.29 L/kg at dose concentration 0.6 mg/L and ≤ 3 L/kg at dose concentration 0.06 mg/L on test organism Cyprinus carpio during 6 weeks period.These BCF values indicate that the read across substance trisodium 5-hydroxy-1-(4-sulphophenyl)-4-(4-sulphophenylazo)pyrazole-3-carboxylate is not bioaccumulative in fish and food chain as these values are far less than 2000 criteria.

 

On the basis of both the studies mentioned above it is concluded that test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)(CAS No: 12225-21-7) is non bioaccumulative in nature.

Transport and Distribution:

Adsorption/desorption:

Experimental studies for target chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) (CAS No. 12225-21-7) and for its parent compound as read across chemical are summarized below for adsorption endpoint.

In a key study the adsorption coefficient Koc in soil and in sewage sludge for target chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) (CAS No. 12225-21-7) was determined by the Reverse Phase High Performance Liquid Chromatographic method. The reference substances were chosen according to estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were 2-nitrophenol, nitrobenzene, 4-nitrobenzamide, N, N-dimethylbenzamide, Nmethylbenzamide and benzamide were chosen having Koc value ranging from 1.239 to 2.4.

The Log Koc value of test chemical aluminum tris (4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) was determined to be 0.7040 dimensionless at 25°C. Based on the value of log Koc it is concluded that this test chemical has negligible sorption to soil and sediments and therefore has rapid migration potential to ground water.

 

Next study was supporting study done from U.P.B. Science Bulletin (Series B, Vol. 78, Iss. 1, 2016 P.137-148 ) in this study the Soil adsorption test was conducted for read across chemical tartrazine by using sorption floatation method. Initial concentration of read across chemical was 5-500 mg/L with pH range of 7-9 at temperature 20 deg C were selected to study tartrazine removal efficiency. The removal efficiency of chemical tartrazine was determined to be 9% using soil as adsorbent in sorption floatation technique.

 

Last study was also supporting study done from Afinidad 66, no. 544 (2009) for read across chemical in this studytThe capacity of a Romanian soil to retain Acid Yellow 23 from aqueous solution by sorption has been investigated.

The experiments were performed by using a natural soil sampled from the depth of 0-15 cm in the industrial area of the city of Iasi during the summer time (July 2008) that was previously dried and further screened to achieve soil particles size of above 2 mm, equilibration being carried-out with solution of CaCl2. For the equilibrium study, 50 ml Acid Yellow 23 of different concentrations were mixed with a dose of 12 g/L soil, the mixture being subjected to stirring at the room temperature as long it was needed to reach the equilibrium. The Freundlich, Langmuir and linear isotherm models were applied to describe the process and the parameters of these equations were calculated.

The sorption equilibrium revealed that the soil with particles higher than 2 mm may uptake 0.25 mg/g.

The sorption process is best represented by the Langmuir isotherm. The results reveal that the sorption of Acid Yellow 23 onto particles of soils follows a pseudo second order kinetics, suggesting that the chemisorption is the rate controlling mechanism.

The organic carbon normalized sorption coefficient Koc = 151.46 L/Kg. The very low value of Koc shows that the dye tend to remain in solution indicating also its very high mobility, since it is considered that sorption coefficients less than 500 indicate a considerable potential for losses through leaching. The low value of the organic carbon normalized sorption coefficient Koc suggests a high potential of leaching that could result in contamination of the groundwater.

By considering key study mentioned avove it is concluded that test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) (CAS No. 12225-21-7) negligible sorption to soil and sediments and therefore has rapid migration potential to ground water and other both the studies corroborate this result.