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Diss Factsheets

Environmental fate & pathways

Endpoint summary

Administrative data

Description of key information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was determined to be 4.717 yrs and 172.299 days at pH 7.0 and 8.0 (at 25°C) respectively, indicating that it is stable in water.

Biodegradation in water

The target test substance was investigated for its readily biodegradibilty nature by following OECD 301D guidelines. The test item was exposed to activated sludge from the aeration tank of a domestic waste water treatment plant for 28 days. The activated sludge was collected from SMS Municipal sewage treatment plant (130 MLD STP) in a thoroughly cleansed container. The sampling site for collection of the activated sludge was selected ensuring that no known history of its contamination with the test item within the previous four years considering the history of possible agricultural, industrial or domestic inputs. The sampling depth was 1-2 feet from the aeration tank. The temperature of the activated sludge was measured (38ºC) at the site of collection. Oxygen concentration of the activated sludge sample was 2.9 mg/L. The sample was transported to the test facility within 3 hours from collection and kept it aerobic during transport. Sludge was pre-conditioned by decanting the supernatant of the activated sludge and later washed with sludge by mineral media followed by aerating for 1 day at the 20º Ctest temperature. Aliquot of the final sludge suspension weighed, dried and the ratio of wet sludge to its dry weight determined and concentration of sludge was 0.96 g dry material per litre final test medium. The biodegradation was determined by following the BOD, oxygen consumption of the test item in the incubation vessels during exposure. Sodium benzoate was tested simultaneously under the same conditions as the test item, and functioned as a procedure control.125 mL glass vessels (beakers) were used in the study. The test system includes an inoculum blank control group, a procedure control group, and a test item group a toxicitycontrol group, each maintained in replicates. All test vessels were incubated at BOD incubator at a constant temperature of 20°C. Sampling of all test vessels from each test group concentration were collected for analysis at zero-time (immediately after set-up), 3h, 7th, 14th, 21st, 28th, 35 th and 42nd day during the incubation period. Samples were removed at regular intervals, which were measured for BOD. The theoretical oxygen demand (THOD) was calculated based on the chemical identifier. The procedure control Sodium benzoate was sufficiently degraded to 65.87 % after 14 days, and to 74.85 % after 28 days of incubation, thus confirming the suitability of the used activated sludge inoculum. In the toxicity control containing both, the test item and the procedure control sodium benzoate, 32.28% biodegradation was noted within 14 days and 48.58% biodegradation was determined after 28 days of incubation. Thus, the test item can be assumed to be not inhibitory to the activated sludge microorganisms. Under the test conditions the mean percentage biodegradation of test chemical reached 44.53% after 28 days of incubation based on Oxygen consumption. As the final biodegradation is less than 70% in this test and all validity criteria were met, test chemical can be considered to be potentially inherently biodegradable

Biodegradation in water and sediment

Estimation Programs Interface suite prediction model was run to predict the half-life in water and sediment for the test chemical. If released in to the environment, 21.9% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of test chemical in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 5% (i.e, reported as 3.09%), indicates that test chemical is not persistent in sediment.

Biodegradation in soil

The half-life period of test chemical in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database. If released into the environment, 73.4 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical in soil is estimated to be 30 days (720 hrs). Based on this half-life value of test chemical, it is concluded that the test chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

Bioaccumulation: aquatic / sediment

BCFBAF model (v3.01) of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 205.5 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Adsorption / desorption

The adsorption coefficient Koc in soil and in sewage sludge of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals (Experimental study report, 2017). The solutions of the test substance and reference substances were prepared in appropriate solvents. A test chemical solution was prepared by accurately weighing 4 mg of test chemical and diluted with ACN up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.7. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k. The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to functional similarity with the test substance and calibration graph prepared. The reference substances were Benzoic acid methylester, Xylene, Ethylbenzene, Toluene, Naphthalene having Koc value ranging from 1.8 to 2.75. The Log Koc value of test chemical was determined to be 2.7284 ± 0.001 at 25°C. This log Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

Additional information

Hydrolysis

Predicted data for the test chemical and various supporting weight of evidence studies for its structurally similar and functionally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the HYDROWIN v2.00 program of Estimation Programs Interface, the hydrolysis half-life of test chemical was predicted. The estimated half-life of test chemical was determined to be 4.717 yrs and 172.299 days at pH 7.0 and 8.0 (at 25°C) respectively.

 

In a supporting weight of evidence study, hydrolysis study was carried out for determining the half-life of the test chemical (Spencer M. Steinberg and Francis Lena, 1995). Stock solutions of test chemical (0.1 g/ml) was prepared in acetonitrile. A small portion of the test chemical stock solution (50 µl) was injected into 100ml of the pH buffer. Concentration of the test chemical used during the study was 50 mg/l. The 100 ml buffer solutions were then divided into 6-10 screw cap vials. The vials were placed in a constant temperature aluminium block or in an oven at 30°-120°C. Vials were removed at various times and immediately frozen to stop hydrolysis. The ratios of acid to ester, in the heated samples, were determined using High Performance Liquid Chromatography (HPLC). The HPLC system consisted of a Milton-Roy minipump, a Reodyne 7410 injector with a 20µL sample loop. 5µ C18 analytical column (25 x 0.46 cm) used was purchased from Alltech Associates. The mobile phase consisted of a 50:50 mixture of acetonitrile and water, with 0.10% (V/V) H3PO4 added to control the eluant pH. Kratos Spectroflow Model 747 ultraviolet/visible detector was used as a detector. The column flow rate was maintained at 1 ml/min. The column effluent was monitored at 210 or 254 nm and the peak areas were recorded with a Hewlett-Packard 3390 integrator. Phosphate buffer (conc. 0.2 M, 0.05M, 01 M and 0.2 M, pH 5, 6 & 7) was used in the study. Buffer pHs were adjusted by addition of NaOH or HCI, and their ionic strengths were adjusted to 0.5 M using NaCl. The pseudo first order rate constants for hydrolysis of test chemical are 0.32± 0.01 h -1, 0.32±0.02 h -1 and 0.36±0.03h -l, for the 0.2, 0.1 and 0.05 M buffers respectively. The half-life value of test chemical was determined to be 1.8 years at pH 8 and at a temperature 10°C.

 

In an another study from authoritative database (2018), the half-life of the test chemical was determined using an estimated pseudo-first order hydrolysis rate constant of 0.00000021/sec. The half-life of test chemical was determined to be 38 days at pH 7 and a temperature of 25°C, respectively.

 

For the test chemical, the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the test chemical. The second order hydrolysis rate constant of test chemical was determined to be 0.16L/mol-sec with a corresponding half-lives of 1.4 yrs and 51 days at pH 7 and 8, respectively.

 

On the basis of above results for test chemical, it can be concluded that the test chemical was hydrolytically stable.

Biodegradation in water

Experiment study of the test chemical and various supporting weight of evidence studies for its structurally and functionally similar read across chemicals were reviewed for the biodegradation in water end point which are summarized as below:

 

The target test substance was investigated for its readily biodegradibilty nature by following OECD 301D guidelines. The test item was exposed to activated sludge from the aeration tank of a domestic waste water treatment plant for 28 days. The activated sludge was collected from SMS Municipal sewage treatment plant (130 MLD STP) in a thoroughly cleansed container. The sampling site for collection of the activated sludge was selected ensuring that no known history of its contamination with the test item within the previous four years considering the history of possible agricultural, industrial or domestic inputs. The sampling depth was 1-2 feet from the aeration tank. The temperature of the activated sludge was measured (38ºC) at the site of collection. Oxygen concentration of the activated sludge sample was 2.9 mg/L. The sample was transported to the test facility within 3 hours from collection and kept it aerobic during transport. Sludge was pre-conditioned by decanting the supernatant of the activated sludge and later washed with sludge by mineral media followed by aerating for 1 day at the 20º Ctest temperature. Aliquot of the final sludge suspension weighed, dried and the ratio of wet sludge to its dry weight determined and concentration of sludge was 0.96 g dry material per litre final test medium. The biodegradation was determined by following the BOD, oxygen consumption of the test item in the incubation vessels during exposure. Sodium benzoate was tested simultaneously under the same conditions as the test item, and functioned as a procedure control.125 mL glass vessels (beakers) were used in the study. The test system includes an inoculum blank control group, a procedure control group, and a test item group a toxicitycontrol group, each maintained in replicates. All test vessels were incubated at BOD incubator at a constant temperature of 20°C. Sampling of all test vessels from each test group concentration were collected for analysis at zero-time (immediately after set-up), 3h, 7th, 14th, 21st, 28th, 35 th and 42nd day during the incubation period. Samples were removed at regular intervals, which were measured for BOD. The theoretical oxygen demand (THOD) was calculated based on the chemical identifier. The procedure control Sodium benzoate was sufficiently degraded to 65.87 % after 14 days, and to 74.85 % after 28 days of incubation, thus confirming the suitability of the used activated sludge inoculum. In the toxicity control containing both, the test item and the procedure control sodium benzoate, 32.28% biodegradation was noted within 14 days and 48.58% biodegradation was determined after 28 days of incubation. Thus, the test item can be assumed to be not inhibitory to the activated sludge microorganisms. Under the test conditions the mean percentage biodegradation of test chemical reached 44.53% after 28 days of incubation based on Oxygen consumption. As the final biodegradation is less than 70% in this test and all validity criteria were met, test chemical can be considered to be potentially inherently biodegradable

In an experimental key study from study report (2018), biodegradation study was conducted for 35-days following the OECD guideline 301 D for determining the ready biodegradability of the test chemical. The study was performed at a temperature of 20°C under aerobic conditions. Aerobic conditions was provided by means of mineral media which is aerated for 20 hours prior to start of the experiment. The test system included control, test chemical and reference substance. Polyseed capsule (mixed culture) was used as a test inoculum for the study. Test inoculum polyseed capsule was composed of blend of specialized microbial cultures and food grade gelatin made by International Laboratory Supply (InterLab), LTD. No pretreatment / preconditioning was given to the test inoculum as the polyseed capsule requires only one hour of stirring to activate it. 1 Polyseed capsule was added in 500 mL DI water and then stirred for 1 hour for proper mixing and functioning of inoculum & settled for 15 minutes to eliminate the bran. Decanted polyseed solution was used as mixed inoculum. Thus, concentration of test inoculum used for the study was 32 ml/l which corresponds to 10E7 to 10E8 CFU/ml. The concentration of test and reference substance (Sodium Benzoate) chosen for both the study was 4 mg/L. OECD mineral medium was used for the study. ThOD (Theoretical oxygen demand) of test and reference chemical was determined by calculation. % degradation was calculated using the values of BOD and ThOD for test chemical and reference substance. The % degradation of procedure control (reference substance) was also calculated using BOD & ThOD and was determined to be 73.49 %. Degradation of Sodium Benzoate exceeds 39.15 % on 7 days & 70.48 % on 14th day. The activity of the inoculum is thus verified and the test can be considered as valid. The BOD35 value of test chemical was observed to be 1.17 mgO2/mg. ThOD was calculated as 2.47 mgO2/mg. Accordingly, the % degradation of the test chemical after 35 days of incubation at 20 ± 1°C according to Closed Bottle test was determined to be 47.36 %. Based on the results, the test chemical under the test conditions, was considered to be inherently biodegradable in nature.

 

Another biodegradation study was conducted for 28-days in accordance with the OECD guideline 301 D for determining the ready biodegradability of the test chemical (Study report, 2018). The study was performed at a temperature of 20°C under aerobic conditions and using the same procedure alongwith the test conditions as mentioned in the above study. The concentration of test and reference substance (Sodium Benzoate) chosen for both the study was 4 mg/L. OECD mineral medium was used for the study. ThOD (Theoretical oxygen demand) of test and reference chemical was determined by calculation. % degradation was calculated using the values of BOD and ThOD for test chemical and reference substance. The % degradation of procedure control (reference substance) was also calculated using BOD & ThOD and was determined to be 79.51%. Degradation of Sodium Benzoate exceeds 64.46% on 7 days & 75.30% on 14th day. The activity of the inoculum is thus verified and the test can be considered as valid. The BOD28 value of test chemical was observed to be 1.22 mgO2/mg. ThOD was calculated as 2.47 mgO2/mg. Accordingly, the % degradation of the test chemical after 28 days of incubation at 20 ± 1°C according to Closed Bottle test was determined to be 49.39%. Based on the results, the test chemical under the test conditions, was considered to be inherently biodegradable in nature.

 

In a supporting weight of evidence study from peer reviewed journal (A.M. Api et. al., 2016), Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test chemical. The study was performed in accordance with the OECD Guideline 301 D (Ready Biodegradability: Closed Bottle Test) under aerobic conditions. The percentage degradation of test chemical was determined to be 49% in 28 days. Thus, based on percentage degradation, test chemical was considered to be inherently biodegradable in water.

 

On the basis of above results of the test chemical, it can be concluded that the test chemical was considered to be inherently biodegradable in water.

Biodegradation in water and sediment

Estimation Programs Interface suite prediction model was run to predict the half-life in water and sediment for the test chemical. If released in to the environment, 21.9% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of test chemical in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 5% (i.e, reported as 3.09%), indicates that test chemical is not persistent in sediment.

Biodegradation in soil

The half-life period of test chemical in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database. If released into the environment, 73.4 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical in soil is estimated to be 30 days (720 hrs). Based on this half-life value of test chemical, it is concluded that the test chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

On the basis of available information, the test chemical was considered to be inherently biodegradable in water.

Bioaccumulation: aquatic / sediment

Various predicted data for the test chemical and supporting weight of evidence study for its structurally similar and functionally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the BCFBAF Programof Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical.The bioconcentration factor (BCF) of test chemical was estimated to be 205.5 L/kg whole body w.w (at 25 deg C).

 

Using Bio-concentration Factor (v12.1.0.50374) module (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2018)), bio-concentration Factor over the entire pH scale (pH 1 -14) of the test chemical was estimated to be 947.

 

Bioconcentration Factor (BCF) of test chemical was estimated using Chemspider database (2018).The bioconcentration factor of test chemical was estimated to be 573.05 at both pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 775 (at 25 deg C).

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the bioaccumulation i.e BCF for test chemical was estimated to be 8.23 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database, the bioaccumulation study in aquatic organisms was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a water solubility of 59 mg/l and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 62 dimensionless.

 

For the test chemical, the bioaccumulation study in aquatic organism was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using an estimated logKow of 3.06 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 46 dimensionless.

 

On the basis of above results for test chemical, it can be concluded that the BCF value of test chemical was evaluated to be ranges from 3.06 to 947, respectivelywhich does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Adsorption / desorption

The adsorption coefficient Koc in soil and in sewage sludge of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals (Experimental study report, 2017). The solutions of the test substance and reference substances were prepared in appropriate solvents. A test chemical solution was prepared by accurately weighing 4 mg of test chemical and diluted with ACN up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.7. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k. The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to functional similarity with the test substance and calibration graph prepared. The reference substances were Benzoic acid methylester, Xylene, Ethylbenzene, Toluene, Naphthalene having Koc value ranging from 1.8 to 2.75. The Log Koc value of test chemical was determined to be 2.7284 ± 0.001 at 25°C. This log Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.