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Environmental fate & pathways

Endpoint summary

Administrative data

Description of key information

Biodegradation:

Biodegradation in water:

Biodegradbility of test chemical sodium 2-phenylacetate (CAS no. 114 -70 -5) is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical sodium 2-phenylacetate showed 1 % biodegradation by considering BOD as a parameter and microorganism as a inoculumin 28 days. By this value of percent biodegradability this chemical sodium 2- phenylacetate is considered as not readily biodegradable.

Biodegradation in water and sediment:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound sodium 2-phenylacetate (CAS No: 114 -70 -5) .If released in to the environment, 26.6 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of the chemical sodium 2-phenylacetate 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 low whereas the half-life period of sodium 2-phenylacetate 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 0.0816 %), indicates that test chemical sodium 2-phenylacetate is not persistent in sediment.

Biodegradation in soil:

The half-life period ofsodium 2-phenylacetate(CAS No: 114 -70 --5) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 72.2 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemicalsodium 2-phenylacetatein soil is estimated to be 30 days (720 hrs). Based on this half-life value of test chemicalsodium 2-phenylacetate, 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:

Bioaccumulation in aquatic and Sediments:

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 sodium 2-phenylacetate (CAS no.114 -70 -5) was estimated to be 3.65 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance sodium 2-phenylacetate is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000.

Transport and distribution:

Adsorption / Desorption :

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 substancesodium 2 -phenylacetate(CAS no.114-70-5) was estimated to be40.5L/kg (log Koc =1.6074) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substanceSodium 2 -phenylacetatehas a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Additional information

Biodegradation:

Biodegradation in water:

Predicted data for target compound sodium 2-phenylacetate (CAS no. 114 -70 -5) and supporting weight of evidence studies for its closest read across chemicals with log Kow as a primary descriptor were reviewed for the biodegradation endpoint which are summarized as below.

Biodegradability of test chemical sodium 2-phenylacetate (CAS no. 114 -70 -5) is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical sodium 2-phenylacetate showed 1 % biodegradation by considering BOD as a parameter and microorganism as a inoculums in 28 days. By this value of percent biodegradability this chemical sodium 2- phenylacetate is considered as not readily biodegradable.

 

Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to predict the biodegradation potential of the test chemical sodium 2-phenylacetate (CAS No: 114 -70 -5) 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 sodium 2-phenylacetate is not readily biodegradable.

 

In the Supporting weight of evidence study from authoritative database (J Check, 2017) of read across chemical Sodium 2-(naphthalen-1-yl) acetic acid (CAS no. 86-87-3) biodegradation test was carried out by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by BOD, TOC and HPLC parameter. The initial concentration of read across chemical was 100 mg/L and study design is of standard type. After 2 weeks (14 days) test chemical 2-(naphthalen-1-yl) acetic acid showed 0% biodegradation BOD parameter, 5 % biodegradation by TOC parameter and 1 % biodegradation by HPLC parameter in 14 days. So it is concluded that this read across chemical is not readily biodegradable.

 

In another supporting weight of evidence study from same source as mentioned above of read across chemical Benzylbenzene (CAS no. 101-81-5) biodegradation test was carried out by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD and GC parameters. The initial concentration of read cross chemical was 100 mg/L and study design is of improved type for a volatile substance. After 2 weeks (14 days) read across chemical showed 0% biodegradation by both BOD and GC parameter so it is concluded that this read across chemical is not readily biodegradable

 

On the basis of above results for target chemical sodium 2-phenylacetate (CAS no. 114 -70 -5) from (EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across substances (from authoritative database J Check) the target chemical sodium 2-phenylacetate can be expected to be not readily biodegradable.

Biodegradation in water and sediment:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound sodium 2-phenylacetate (CAS No: 114 -70 -5) .If released in to the environment, 26.6 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of the chemical sodium 2-phenylacetate 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 low whereas the half-life period of sodium 2-phenylacetate 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 0.0816 %), indicates that test chemical sodium 2-phenylacetate is not persistent in sediment.

Biodegradation in soil:

The half-life period ofsodium 2-phenylacetate(CAS No: 114 -70 --5) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 72.2 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemicalsodium 2-phenylacetatein soil is estimated to be 30 days (720 hrs). Based on this half-life value of test chemicalsodium 2-phenylacetate, 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:

Bioaccumulation in aquatic and Sediments:

Predicted data for the target compound sodium 2-phenylacetate (CAS No: 114-70-5) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done 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 sodium 2-phenylacetate (CAS no.114 -70 -5) was estimated to be 3.65 dimensionless. The predicted BCF result is based on the 5 OECD principles.

 

In the supporting weight of evidence study from HSDB ( Hazardous Substance Data Bank, 2017).The BCF value of read across chemical 2-phenylacetic acid (CAS no. 103-82-2) was estimated was 3 dimensionless by using log Kow of 1.41 and regression derived equation.

 

In another supporting weight of evidence study from same source as mentioned above (HSDB) The BCF value for read across chemical benzyl acetate (CAS 140-11-4) estimated was 18 dimensionless by using a log Kow of 1.96 and a regression derived equation.

 

On the basis of above results for target chemical sodium 2-phenylacetate (CompTox Chemistry Dashboard, 2017) and for its read across substance from authoritative database HSDB, it can be concluded that the BCF value of test substance sodium 2-phenylacetate ranges from 3 to 18 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical sodium 2-phenylacetate is not expected to bioaccumulate in the food chain.

Transport and distribution:

Adsorption / Desorption :

Various predicted data for the target compound of sodium 2-phenylacetate (CAS No: 114-70-5) and its supporting weight of evidence study for it’s read cross substance were reviewed for the adsorption end point which are summarized as below:

In a prediction done 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 sodium 2 –phenylacetate (CAS no.114-70-5) was estimated to be 40.5 L/kg (log Koc =1.6074). The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Sodium 2 –phenylacetate 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 (Hazardous Substance Data Bank, 2017) the Koc values for read across chemical 2 phenylacetic acid (CAS no. 103-82-2) obtained were 31, 26 and 28 dimensionless and log Koc are 1.49, 1.41 and 1.44 in three different types of soil namely podzol, alfisol and sediment from lake constance respectively. These log Koc values suggests that 2 phenylacetic acid is expected to have negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

On the basis of above overall results for target chemical sodium 2-phenylacetate (CAS No: 114-70-5) (from Comptox Chemistry Dashboard, 2017), it can be concluded that the Koc value of test substance sodium 2-phenylacetate ranges from 26 to 40.5 and log Koc ranges from 1.41 to 1.60 indicating that the test chemical sodium 2-phenylacetate has negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to groundwater.