1,4-divinylbenzene

Endpoint summary

Description of key information

Hydrolysis

On the basis of the experimental studies of the structurally and functionally similar read across chemical and applying the weight of evidence approach, the hydrolysis half-life value of the test chemical 1,4-Bis(ethenyl)benzene can be expected to be > 5 days at pH 4, 7 and 9 & at a temperature of 50⁰C or 37-50, 39-59 and 49-52 days at pH 4, 7 and 9 at 25°C, respectively.Thus, based on this half-life value, it can be concluded that the test chemical 1,4-Bis(ethenyl)benzene is not hydrolysable.

Biodegradation in water

Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance1,4-Bis(ethenyl)benzene (CAS no. 105-06-6) (from authoritative database (J-CHECK, 2018) and secondary source). Activated sludge was used as a test inoculums for the study. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test substance 1,4-Bis(ethenyl)benzene was determined to be 0 and 3% by BOD and GC parameter in 28 days. Thus, based on percentage degradation, 1,4-Bis(ethenyl)benzene is considered to be not readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (2018) prediction model was run to predict the half-life in water and sediment for the test compound 1,4-Bis(ethenyl)benzene (CAS No. 105 -06 -6). If released in to the environment, 18.4% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 1,4-Bis(ethenyl)benzene 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 1,4-Bis(ethenyl)benzene in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.852%), indicates that 1,4-Bis(ethenyl)benzene is not persistent in sediment.

 

Biodegradation in soil

The half-life period of 1,4-Bis(ethenyl)benzene (CAS No. 105 -06 -6) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (2018). If released into the environment, 80.2% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 1,4-Bis(ethenyl)benzene in soil is estimated to be 30 days (720  hrs). Based on this half-life value of 1,4-Bis(ethenyl)benzene, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low / high.

Bioaccumulation: aquatic / sediment

Bioaccumulation study was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of 1,4-Bis(ethenyl)benzene (CAS no. 105-06-6) (from authoritative database (J-CHECK, 2018) and secondary source). The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively.Cyprinus carpio was used as a test organism for the study. Test chemical was prepared inHCO-40.Test chemical nominal conc. used for the study was 0.025mg/land 0.0025 mg/l, respectively. Analytical method involve therecovery ratio:Test water: 94.6 %, Fish: 86.4 %, - Limit of detection: Test water: 1st concentration area; 1.2 ng/mL, 2nd concentration area; 0.12 ng/mL, Fish: 18 ng/g.Range finding study involve theLC50(48h) 3.45 mg/lonRice fish (Oryzias latipes).The bioconcentration factor (BCF value) of substance 1,4-Bis(ethenyl)benzene on Cyprinus carpio was determined to be in the range of 206-402 L/Kg at a conc. of 0.025 mg/l and 229-385 L/Kg at a conc. of 0.0025 mg/l, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 1,4-Bis(ethenyl)benzene is not expected to bioaccumulate in the food chain.

Adsorption / desorption

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical 1,4-Bis(ethenyl)benzene (CAS No. 105 -06 -6). The soil adsorption coefficient i.e Koc value of 1,4-Bis(ethenyl)benzene was estimated to be 1365 L/kg (log Koc=3.1352) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,4-Bis(ethenyl)benzene has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

Additional information

Hydrolysis

Data available for the structurally and functionally similar read across chemicals has been reviewed to determine the half-life of the test chemical 1,4-Bis(ethenyl)benzene. The studies are as mentioned below:

 

The half-life of the test chemical was determined at different pH range. The study was performed according to OECD Guideline 111 (Hydrolysis as a Function of pH) at a temperature of 50°C and pH of 4, 7 and 9, respectively. No hydrolysis was noted at any of the three levels of pH tested and thus was reported to be hydrolytically stable at pH 4, 7 and 9, respectively at a temperature of 50⁰C for 5 days. The half-life value of test chemical was determined to be > 5 days at pH 4, 7 and 9, respectively & at a temperature of 50⁰C. Thus based on this, test chemical is considered to be not hydrolysable.

 

The half-life of the test chemical was determined at different pH range. The study was performed according to OECD Guideline 111 (Hydrolysis as a Function of pH). A preliminary test was conducted with fortified samples in pH 4, 7 and 9 buffer solutions over a five–day period at 50 +/- 1°C.The definitive test was conducted with fortified samples in pH 4, 7 and 9 buffer solutions maintained at 15 and 25°C.Samples were subjected to seven sampling intervals over a 30-day period. Samples incubated at 15°C were collected on Day 0. Thereafter samples were collected on Days 2, 3, 10, 25 and 30. Samples incubated at 25°C were collected at Days 0, 2, 3, 10, 17 and 30. Duplicate samples were analyzed at each interval for the 25 degree test, while single samples were analyzed from the 15 degrees C test. Each of the constituents of test chemical were analyzed to determine the test substance concentration in the samples.The half-life value of test chemical at temperature of 15°C was not known, but was reported to be hydrolytically stable at pH 4, 7 and 9, respectively at a temperature of 15 whereas at temperature of 25°C, the half-life value of test chemical was determined to be ranges from 37-50, 39-59 and 49-52 days at pH 4, 7 and 9, respectively. Thus based on this, test chemical is considered to be not hydrolysable.

 

On the basis of the experimental studies of the structurally and functionally similar read across chemical and applying the weight of evidence approach, the hydrolysis half-life value of the test chemical 1,4-Bis(ethenyl)benzene can be expected to be > 5 days at pH 4, 7 and 9 & at a temperature of 50⁰C or 37-50, 39-59 and 49-52 days at pH 4, 7 and 9 at 25°C, respectively. Thus, based on this half-life value, it can be concluded that the test chemical 1,4-Bis(ethenyl)benzene is not hydrolysable.

Biodegradation in water

Experimental study and predicted data for the target compound 1,4-Bis(ethenyl)benzene(CAS No. 105-06-6) and various supporting studies for its structurally similar read across substance were reviewed for the biodegradation end point which are summarized as below:

 

In an experimental key study from authoritative database (J-CHECK, 2018) and secondary source, biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of test substance1,4-Bis(ethenyl)benzene (CAS no. 105-06-6). Activated sludge was used as a test inoculums for the study. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test substance 1,4-Bis(ethenyl)benzene was determined to be 0 and 3% by BOD and GC parameter in 28 days. Thus, based on percentage degradation, 1,4-Bis(ethenyl)benzene is considered to be not readily biodegradable in nature.

 

In a prediction using the Estimation Programs Interface Suite (2018), the biodegradation potential of the test compound 1,4-Bis(ethenyl)benzene (CAS no. 105 -06 -6) in the presence of mixed populations of environmental microorganisms was estimated. 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 1,4-Bis(ethenyl)benzene is expected to be not readily biodegradable.

 

For the test chemical from authoritative databases (2018),biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I) under aerobic conditions. Activated sludge was used as a test inoculums for the study. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test substance was determined to be 0, 1 and 4% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, test chemical is considered to be not readily biodegradable in nature.

 

In a supporting study from authoritative databases (J-CHECK, 2018 and EnviChem, 2014) for the test item,biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of test substance. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I). Activated sludge was used as a test inoculums for the study. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test substance was determined to be 2 and 0% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, test chemical is considered to be not readily biodegradable in nature.

On the basis of above results for target chemical1,4-Bis(ethenyl)benzene(from authoritative database, secondary source and modelling database, 2017), it can be concluded that the test substance 11,4-Bis(ethenyl)benzenecan be expected to be not readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (2018) prediction model was run to predict the half-life in water and sediment for the test compound 1,4-Bis(ethenyl)benzene (CAS No. 105 -06 -6). If released in to the environment, 18.4% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 1,4-Bis(ethenyl)benzene 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 1,4-Bis(ethenyl)benzene in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.852%), indicates that 1,4-Bis(ethenyl)benzene is not persistent in sediment.

 

Biodegradation in soil

The half-life period of 1,4-Bis(ethenyl)benzene (CAS No. 105 -06 -6) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (2018). If released into the environment, 80.2% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 1,4-Bis(ethenyl)benzene in soil is estimated to be 30 days (720  hrs). Based on this half-life value of 1,4-Bis(ethenyl)benzene, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low / high.

On the basis of available information, the test substance 1,4-Bis(ethenyl)benzene can be considered to be not readily biodegradable in nature.

Bioaccumulation: aquatic / sediment

Experimental study and various predicted data for the target compound1,4-Bis(ethenyl)benzene (CAS No. 105-06-6) and various supporting studies for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In an experimental key study from authoritative database (J-CHECK, 2018) and secondary source,bioaccumulation experiment was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of 1,4-Bis(ethenyl)benzene (CAS no. 105-06-6). The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical was prepared inHCO-40.Test chemical nominal conc. used for the study was 0.025mg/land 0.0025 mg/l, respectively. Analytical method involve the recovery ratio:Test water: 94.6 %, Fish: 86.4 %, - Limit of detection: Test water: 1st concentration area; 1.2 ng/mL, 2nd concentration area; 0.12 ng/mL, Fish: 18 ng/g.Range finding study involve theLC50(48h) 3.45 mg/l on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of substance1,4-Bis(ethenyl)benzene on Cyprinus carpio was determined to be in the range of 206-402 L/Kg at a conc. of 0.025 mg/l and 229-385 L/Kg at a conc. of 0.0025 mg/l, respectively.

 

In a prediction done using the BCFBAF Program of Estimation Programs Interface (2018) was used to predict the bioconcentration factor (BCF) of test chemical 1,4-Bis(ethenyl)benzene (CAS No. 105 -06 -6). The bioconcentration factor (BCF) of 1,4-Bis(ethenyl)benzene was estimated to be 148.7 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by usingBio-concentration Factor module Bio-concentration Factor of the test substance 1,4-Bis(ethenyl)benzene (CAS no. 105 -06 -6) was estimated to be 154 at pH range 1-14, respectively.

 

For the test chemical,bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (from authoritative database HSDB and PubChem, 2017). The bioaccumulation factor (BCF) value was calculated using a logKow of 3.54 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 100 dimensionless.

 

In a supporting study from secondary source (2017) for the test item,bioaccumulation experiment was conducted on test organism Lepomis macrochirus (Bluegill Sunfish) for 30 days for evaluating the bioconcentration factor (BCF value) of test chemical. Lepomis macrochirus (Bluegill Sunfish) was used as a test organism for the study. Test chemical nominal conc. used for the study was 0. 25mg/l. Study consisted of four continuous periods: 30–day aging, 8–day equilibration, 30–day uptake, and 14–day depuration. A dynamic bioconcentration study exposing bluegill sunfish to 14C–test substance concentration of 0.25 mg/l in constant flow–through water. During a 30-day uptake period, tissue contents of 14C-test chemical ranged from 24-64 micrograms/g for whole fish, 6-23 micrograms/g for fillet, and 25-79 micrograms/g for viscera. 14C- test chemical accumulation in the fish reached a steady- state after about day 3 of uptake. The bioconcentration factor (BCF value) of substance on Lepomis macrochirus was determined to be in the range of 110 dimensionless based on a two-compartment kinetic model. at a conc. of 0. 25 mg/l, respectively.

 

On the basis of above results for target chemical1,4-Bis(ethenyl)benzene (from authoritative and modelling databases,2018), it can be concluded that the BCF value of test substance 1,4-Bis(ethenyl)benzene ranges from 148.7 –402 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 1,4-Bis(ethenyl)benzene is not expected to bioaccumulate in the food chain.

Adsorption / desorption

Various predicted data for the target compound 1,4-Bis(ethenyl)benzene (CAS No. 105-06-6) and supporting weight of evidence study for its structurally similar read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Programof Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical 1,4-Bis(ethenyl)benzene (CAS No. 105 -06 -6). The soil adsorption coefficient i.e Koc value of 1,4-Bis(ethenyl)benzene was estimated to be 1365 L/kg (log Koc=3.1352) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,4-Bis(ethenyl)benzene has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance 1,4-Bis(ethenyl)benzene was estimated using Adsorption Coefficient module program as Koc 1281 at pH range 1-14, respectively (logKoc = 3.1 ± 1.0, respectively) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)).The logKoc value indicates that the substance 1,4-Bis(ethenyl)benzene has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemical1,4-Bis(ethenyl)benzene (CAS No. 105 -06 -6)was estimated using the SciFinder database (2017).The soil adsorption coefficient i.e Koc value of 1,4-Bis(ethenyl)benzene was estimated to be 1860 (logKoc = 3.269), respectively (at 25 deg C). This Koc value indicates that the substance 1,4-Bis(ethenyl)benzene has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

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 adsorption coefficient i.e KOC for test substance 1,4-Bis(ethenyl)benzene was estimated to be 1230 L/kg (log Koc = 3.089).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 1,4-Bis(ethenyl)benzene has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

In a supporting weight of evidence study from authoritative database (HSDB and PubChem, 2017) for the test item,adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance was estimated to be 840 (Log Koc = 2.92). This Koc value indicates that the test substance has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

For the test chemical,adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical (HSDB, 2017). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance was estimated to be 840 (Log Koc = 2.92). This Koc value indicates that the test substance has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

On the basis of above overall results for target chemical 1,4-Bis(ethenyl)benzene (from modelling databases,2017), it can be concluded that the Koc value of test substance 1,4-Bis(ethenyl)benzene was estimated to be ranges from 1230 to 1860, indicating that the test chemical 1,4-Bis(ethenyl)benzene has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.