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Environmental fate & pathways

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Description of key information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2018) prediction model was used to predict the hydrolysis half-life of test compound Anisoyl chloride (CAS No. 100 -07 -2). The  half-life of Anisoyl chloride was determined to be 16 seconds (at 25ᵒC) respectively, indicating that it is rapidly hydrolysable in water.

Biodegradation in water

Biodegradability of Anisoyl chloride (CAS no. 100 -07 -2) is predicted using QSAR toolbox version 3.3 (2018) with logKow as the primary descriptor. Test substance undergoes 1.18% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Anisoyl chloride was estimated to be not readily biodegradable in water.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2018) prediction model was run to predict the half-life in water and sediment for the test compound Anisoyl chloride (CAS No. 100 -07 -2). If released in to the environment, 39.2% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Anisoyl chloride 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 Anisoyl chloride 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 0.0902%), indicates that Anisoyl chloride is not persistent in sediment.

 

Biodegradation in soil

The half-life period of Anisoyl chloride (CAS No. 100 -07 -2) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2018). If released into the environment, 59.1% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Anisoyl chloride in soil is estimated to be 30 days (720 hrs). Based on this half-life value of Anisoyl chloride, 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.

Bioaccumulation: aquatic / sediment

The bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical Anisoyl chloride (CAS no. 100-07-2) (HSDB and PubChem, 2017). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 1.52 and a regression-derived equation. The estimated BCF (bioaccumulation factor) valueof Anisoyl chloride was determined to be 3 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Anisoyl chloride is considered to be non-accumulative in aquatic organisms.

Adsorption / desorption

Adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical Anisoyl chloride(CAS no. 100-07-2) (HSDB and PubChem, 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 Anisoyl chloride was estimated to be 37 (Log Koc = 1.568). This Koc value indicates that the substance Anisoyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Additional information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2018) prediction model was used to predict the hydrolysis half-life of test compound Anisoyl chloride (CAS No. 100 -07 -2). The  half-life of Anisoyl chloride was determined to be 16 seconds (at 25ᵒC) respectively, indicating that it is rapidly hydrolysable in water.

Biodegradation in water

Various predicted data for the target compound Anisoyl chloride (CAS No. 100-07-2) and supporting weight of evidence studies for its structurally and functionally similar read across substance were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2018) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemicalAnisoyl chloride(CAS No. 100-07-2) was estimated.Test substance undergoes 1.18% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemicalAnisoyl chloridewas estimated to be not readily biodegradable in water.

 

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2018), the biodegradation potential of the test compoundAnisoyl chloride(CAS No. 100-07-2) 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 chemicalAnisoyl chlorideis expected to be not readily biodegradable.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2016 and EnviChem, 2014) for the read across chemical 1-Methoxynaphthalene (CAS no. 2216-69-5),biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 1-Methoxynaphthalene. 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 substance was determined to be 0 and 4% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 1-Methoxynaphthalene is considered to be not readily biodegradable in nature.

 

For the read across chemical 2-Chloro-1,4-dimethoxybenzene (CAS no. 2100-42-7), biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2-Chloro-1,4-dimethoxybenzene (J-CHECK, 2016). 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% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 2-Chloro-1,4-dimethoxybenzene is considered to be not readily biodegradable in nature.

 

On the basis of above results for target chemical Anisoyl chloride (from OECD QSAR toolbox version 3.3 and EPI suite, 2018) and for its read across substance (from authoritative database J-CHECK and Envichem), it can be concluded that the test substance Anisoyl chloride can be expected to be not readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2018) prediction model was run to predict the half-life in water and sediment for the test compound Anisoyl chloride (CAS No. 100 -07 -2). If released in to the environment, 39.2% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Anisoyl chloride 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 Anisoyl chloride 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 0.0902%), indicates that Anisoyl chloride is not persistent in sediment.

 

Biodegradation in soil

The half-life period of Anisoyl chloride (CAS No. 100 -07 -2) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2018). If released into the environment, 59.1% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Anisoyl chloride in soil is estimated to be 30 days (720 hrs). Based on this half-life value of Anisoyl chloride, 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.

On the basis of available information, the test substance Anisoyl chloride can be considered to be not readily biodegradable in nature.

Bioaccumulation: aquatic / sediment

Experimental study and various predicted data for the target compound Anisoyl chloride (CAS No. 100-07-2) and supporting study 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 (HSDB and PubChem, 2017), bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of test chemical Anisoyl chloride (CAS no. 100-07-2). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 1.52 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of Anisoyl chloride was determined to be 3 dimensionless.

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical Anisoyl chloride (CAS No. 100 -07 -2). The bioconcentration factor (BCF) of Anisoyl chloride was estimated to be 4.658 L/kg whole body w.w (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 substance Anisoyl chloride was estimated to be 12.9 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting study from authoritative database (HSDB, 2017) for the read across chemical 1,4-Dimethoxybenzene (CAS no. 150-78-7), bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 1,4-Dimethoxybenzene (CAS no. 105-78-7). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 2.03 and a regression derived equation. The BCF (bioaccumulation factor) value of 1,4 -Dimethoxybenzene was determined to be 20 dimensionless.

 

On the basis of above results for target chemical Anisoyl chloride (from authoritative database HSDB, PubChem, EPI suite and Comptox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the BCF value of test substance Anisoyl chloride ranges from 3 –12.9which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Anisoyl chloride is not expected to bioaccumulate in the food chain.

Adsorption / desorption

Experimental study and various predicted data for the target compound Anisoyl chloride (CAS No. 100-07-2) and supporting study for its structurally similar read across substance were reviewed for the adsorption end point which are summarized as below:

 

In an experimental key study from authoritative database (HSDB and PubChem, 2017), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical Anisoyl chloride(CAS no. 100-07-2). 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 Anisoyl chloride was estimated to be 37 (Log Koc = 1.568). This Koc value indicates that the substance Anisoyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical Anisoyl chloride (CAS No. 100 -07 -2). The soil adsorption coefficient i.e Koc value of Anisoyl chloride was estimated to be 11.11 L/kg (log Koc=1.0458) by means of MCI method (at 25 deg C). This Koc value indicates that the substance Anisoyl chloride has a negligible sorption to soil and sediment and therefore have rapid 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 Anisoyl chloride was estimated to be 110 L/kg (log Koc = 2.041).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance Anisoyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

In a supporting study from authoritative database (HSDB, 2017) for the read across chemical 1,4-Dimethoxybenzene (CAS no. 150-78-7), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 1,4-Dimethoxybenzene (CAS no. 150-78-7). The adsorption coefficient (Koc) value was calculated using an experimental logKow and regression derived equation. The adsorption coefficient (Koc) value of substance 1,4-Dimethoxybenzene was estimated to be 300 (Log Koc = 2.477). This Koc value indicates that the substance 1,4-Dimethoxybenzene has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

On the basis of above overall results for target chemical Anisoyl chloride (from authoritative database HSDB, PubChem, EPI suite and Comptox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance Anisoyl chloride ranges from 11.11–110 indicating that the test chemical Anisoyl chloride has a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.