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Environmental fate & pathways

Endpoint summary

Administrative data

Description of key information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2-phenylethyl 2-hydroxy benzoate (CAS No. 87 -22 -9). The estimated half-life of 2-phenylethyl 2-hydroxybenzoate was estimated to be 4.717 years at pH 7.0 and 172.299 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.

Biodegradation in water

The ready biodegradability of Phenylethyl salicylat (CAS no. 87 -22 -9) was determined by the OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test)

(SSS (Sustainability Support Services) has a letter of access, 2000). Fresh activated sludge from a biological waste water treatment plant treating predominantly domestic sewage was used. The sludge is collected in the morning, washed three times in the mineral medium (by centrifuging at 1000 g for 10 minutes, discarding the supernant and resuspending in mineral medium) and kept aerobic until being used on the same day. Initial test substance concentration used in the study was 100 mg/l. Mineral medium was prepared by mixing 50 ml of solution A and 2000 ml deionised water, adding 5 ml of each of the solutions B, C and D and making up to 5 litres with deionised water. The pH is measured and if necessary adjusted to 7.4 +/- 0.2 with phosphoric acid or potassium hydroxide. The water used during this study is deionised water containing less than 10 mg/l dissolved organic carbon. Suspended solids concentration used in the study was 3.289 g/l. To obtain a concentration of inoculum of 30 mg/l (dry weight) in a 250 ml flask, 2.28 ml of sludge is needed (inoculum). Sodium benzoate (100 mg/l) (purity min. 99.0%) was used as a reference substance for the study. Degradation of sodium benzoate exceeded 40% after 7 days and 65% after 14 days, the activity of the inoculum was thus verified and the test is considered as valid. Phenylethyl salicylate undergoes 93% biodegradation after 28 days in the test conditions. Biodegradation starts on day 3 and reached 80% at the end of the 10-day window (day 3 to 13). The curves obtained with the reference substance alone and with Phenylethyl salicylate plus reference substance show no toxic effect of Phenylethyl salicylate to the micro-organisms at the test concentration (100 mg/l). Thus, Phenylethyl salicylate should be regarded as readily biodegradable according to this test.

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 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). If released in to the environment, 22.1% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 2-phenylethyl 2-hydroxybenzoate in water is estimated to b 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 2-phenylethyl 2-hydroxybenzoate 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 4.02%), indicates that 2-phenylethyl 2-hydroxybenzoate is not persistent in sediment.

 

Biodegradation in soil

The half-life period of 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9) 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, 73% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 2-phenylethyl 2-hydroxybenzoate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of 2-phenylethyl 2-hydroxybenzoate, 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

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The bioconcentration factor (BCF) of 2-phenylethyl 2-hydroxybenzoate was estimated to be 685 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-phenylethyl 2-hydroxybenzoate is not expected to bioaccumulate in the food chain.

Adsorption:desorption

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The soil adsorption coefficient i.e Koc value of 2-phenylethyl 2-hydroxybenzoate was estimated to be 6005 L/kg (log Koc=3.7785)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-phenylethyl 2-hydroxybenzoate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Additional information

Hydrolysis

Predicted data for the target chemical 2-phenylethyl 2-hydroxybenzoate (CAS No. 87-22-9) and supporting weight of evidence studies from authoritative database for its read across substance were reviewed for the hydrolysis end point which are summarized as below:

 

In aprediction done using the HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The estimated half-life of 2-phenylethyl 2-hydroxybenzoate was estimated to be 4.717 years at pH 7.0 and 172.299 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Acetic acid, phenylmethyl ester (CAS no. 140-11-4), the half-life of the read across chemical Acetic acid, phenylmethyl ester was determined using an estimated pseudo-first order hydrolysis rate constant of 0.00000021/sec. The half-life of Acetic acid, phenylmethyl ester was determined to be 38 days at pH 7 and a temperature of 25°C, respectively. Based on the half-life values, it is concluded that the chemical Acetic acid, phenylmethyl ester is not hydrolysable.

 

For the another read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester (CAS no. 85-68-7), the half-life and base catalyzed second order hydrolysis rate constant wa determined using a structure estimation method of the read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester. The second order hydrolysis rate constant of 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester 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. Based on the half-life values, it is concluded that the chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester is not hydrolysable.

 

On the basis of the above results for target chemical 2-phenylethyl 2-hydroxybenzoate (fromEPI Suite, 2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the target chemical 2-phenylethyl 2-hydroxybenzoate is not hydrolysable.

Biodegradation in water

Experimental key study for the target compound 2-phenylethyl 2-hydroxybenzoate (CAS No. 87-22-9) and supporting study for its read across substance were reviewed for the biodegradation end point which are summarized as below:

 

The ready biodegradability of test chemical Phenylethyl salicylat (CAS no. 87 -22 -9) was determined by the OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test) at Givuadan Roure SA Ecotoxicological Laboratory, Switzerland (SSS (Sustainability Support Services) has a letter of access, 2000). Fresh activated sludge from a biological waste water treatment plant treating predominantly domestic sewage was used. The sludge is collected in the morning, washed three times in the mineral medium (by centrifuging at 1000 g for 10 minutes, discarding the supernant and resuspending in mineral medium) and kept aerobic until being used on the same day. Initial test substance concentration used in the study was 100 mg/l. Mineral medium was prepared by mixing 50 ml of solution A and 2000 ml deionised water, adding 5 ml of each of the solutions B, C and D and making up to 5 litres with deionised water. The pH is measured and if necessary adjusted to 7.4 +/- 0.2 with phosphoric acid or potassium hydroxide. The water used during this study is deionised water containing less than 10 mg/l dissolved organic carbon. Suspended solids concentration used in the study was 3.289 g/l. To obtain a concentration of inoculum of 30 mg/l (dry weight) in a 250 ml flask, 2.28 ml of sludge is needed (inoculum). Sodium benzoate (100 mg/l) (purity min. 99.0%) was used as a reference substance for the study. Degradation of sodium benzoate exceeded 40% after 7 days and 65% after 14 days, the activity of the inoculum was thus verified and the test is considered as valid. Phenylethyl salicylate undergoes 93% biodegradation after 28 days in the test conditions. Biodegradation starts on day 3 and reached 80% at the end of the 10-day window (day 3 to 13). The curves obtained with the reference substance alone and with Phenylethyl salicylate plus reference substance show no toxic effect of Phenylethyl salicylate to the micro-organisms at the test concentration (100 mg/l). Thus, Phenylethyl salicylate should be regarded as readily biodegradable according to this test.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, HSDB 2017 and Envichem, 2014) for the read across chemical Acetic acid, phenylmethyl ester (CAS no. 140-11-4), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance Acetic acid, phenylmethyl ester. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)).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 read across substance Acetic acid, phenylmethyl ester was determined to be 95, 98 and 100% by BOD, TOC removal and GC parameter in 28 days. The test substance was partially hydrolyzed in water to form Benzyl alcohol and acetic acid. Thus, based on percentage degradation, Acetic acid, phenylmethyl ester is considered to be readily biodegradable in nature.

On the basis of above results for target chemical 2 -phenylethyl 2 -hydroxybenzoate (from experimental study report, 2000) and for its read across substance (from authoritative database J-CHECK, HSDB and Envichem), it can be concluded that the test substance 2 -phenylethyl 2 -hydroxybenzoate can be expected to be readily biodegradable in nature.

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 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). If released in to the environment, 22.1% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 2-phenylethyl 2-hydroxybenzoate in water is estimated to b 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 2-phenylethyl 2-hydroxybenzoate 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 4.02%), indicates that 2-phenylethyl 2-hydroxybenzoate is not persistent in sediment.

 

Biodegradation in soil

The half-life period of 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9) 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, 73% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 2-phenylethyl 2-hydroxybenzoate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of 2-phenylethyl 2-hydroxybenzoate, 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 substance2-phenylethyl 2-hydroxybenzoate can be considered to be readily biodegradable in nature.

Bioaccumulation: aquatic/sediment

Various predicted data for the target compound 2-phenylethyl 2-hydroxybenzoate (CAS No. 87-22-9) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The bioconcentration factor (BCF) of 2-phenylethyl 2-hydroxybenzoate was estimated to be 685 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF of the test substance 2-phenylethyl 2-hydroxybenzoate (CAS no. 87 -22 -9) was estimated to be 1013, 1012, 1005, 936, 558, 111, 13.0, 1.95 and approx, 1 at pH range 0-4, 5, 6, 7, 8, 9, 10, 11 and 12-14, respectively.

 

Bioconcentration Factor (BCF) of test chemical 2-phenylethyl 2-hydroxybenzoate was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 2-phenyl ethyl 2-hydroxybenzoate was estimated to be 1466.90 and 1220.58 at pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical (2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The bioconcentration factor (BCF) of 2-phenylethyl 2-hydroxybenzoate was estimated to be 1560, 1540, 1440, 857, 171 and 19.9 at pH range 1-5, 6, 7, 8, 9 and 10, respectively (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 2-phenylethyl 2-hydroxybenzoate was estimated to be 16.6 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-phenylethyl 2-hydroxybenzoate is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Acetic acid, phenylmethyl ester (CAS no.140-11-4), the bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Acetic acid, phenylmethyl. The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.96 and a regression derived equation. The BCF (bioaccumulation factor) value of Acetic acid, phenylmethyl was determined to be 18 dimensionless.

 

For the read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester (CAS no. 85-68-7), bioaccumulation study was conducted in test organism bluegill sunfish for determining the BCF (bioaccumulation factor) value of read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester. Bluegill sunfish (Lepomis macrochirus) was used as a test organism. The study was performed for a period of 21 days using radiolabeled C14 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester as a test chemical. The measured BCF (bioaccumulation factor) of read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester in Bluegill sunfish (Lepomis macrochirus) was determined to be 663 and 772 dimensionless, respectively.

 

On the basis of above results for target chemical 2-phenylethyl 2-hydroxybenzoate(from EPI suite, ACD labs,ChemSpider, SciFinder database 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 2-phenylethyl 2-hydroxy benzoate ranges from 1 –1560 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-phenylethyl 2-hydroxybenzoate is not expected to bioaccumulate in the food chain.

Adsorption:desorption

Various predicted data for the target compound 2-phenylethyl 2-hydroxybenzoate (CAS No. 87-22-9) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using the KOCWIN Program (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The soil adsorption coefficient i.e Koc value of 2-phenylethyl 2-hydroxybenzoate was estimated to be 6005 L/kg (log Koc=3.7785)  by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance 2-phenylethyl 2-hydroxybenzoate was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 4931, 4930, 4927, 4891, 4559, 2716, 541, 63.1, 9.52, 4.09, 3.55 and 3.50 at pH range 0-3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 and 14 respectively (log Koc ranges from 0.5 ± 1.0 to 3.7 ± 1.0)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 2-phenylethyl 2-hydroxybenzoate (CAS no. 87 -22 -9) was estimated. The adsorption coefficient (Koc) value of test substance 2-phenylethyl 2-hydroxybenzoate was estimated to be 6423.77 (Log Koc = 3.807) at pH 5.5 and 5345.11 (Log Koc = 3.727) at pH 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 2-phenylethyl 2-hydroxybenzoate was estimated to be 6710, 6700, 6650, 6200, 3690, 736 and 85.8 at pH range 1-4, 5, 6, 7, 8, 9 and 10, respectively (at 25 deg C) (log Koc ranges from 1.933 to 3.826).

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester (CAS no. 85-68-7), adsorption experiment was conducted for determining the adsorption coefficient (Koc) value of read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester. The adsorption coefficient (Koc) value of substance 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester was determined to be 9931.1 dimensionless (log Koc = 3.997).

 

On the basis of above overall results for target chemical 2-phenylethyl 2-hydroxybenzoate (from EPI suite, ACD labs,ChemSpider and SciFinder database,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance 2-phenylethyl 2-hydroxybenzoateranges from 3.50–6710 indicating that the test chemical 2-phenylethyl 2-hydroxybenzoate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.