Anisyl formate

Endpoint summary

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 (4-methoxyphenyl) methyl formate (CAS No. 122 -91 -8). The estimated half-life of (4-methoxyphenyl)methyl formate was estimated to be 1.616 days at pH 7.0 and 3.878 hrs at pH 8.0 (at 25 deg C), indicating that it is moderate to slow hydrolysable.

Biodegradation in water

Biodegradability of (4 -methoxyphenyl)methyl formate (CAS no. 122 -91 -8) is predicted using QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 75% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical (4 -methoxyphenyl)methyl formate was estimated to be readily biodegradable in water.

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 (4-methoxyphenyl)methyl formate (CAS No. 122 -91 -8). If released in to the environment, 30.9% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (4-methoxyphenyl) methyl formate 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 (4-methoxyphenyl)methyl formate 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 0.118%), indicates that (4-methoxyphenyl)methyl formate is not persistent in sediment.

Biodegradation in soil

The half-life period of (4-methoxyphenyl)methyl formate (CAS No. 122 -91 -8) 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, 68% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of (4-methoxyphenyl)methyl formate in soil is estimated to be 30 days (720  hrs). Based on this half-life value of (4-methoxyphenyl)methyl formate, 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 (4-methoxyphenyl)methyl formate (CAS No. 122 -91 -8). The bioconcentration factor (BCF) of (4-methoxyphenyl)methyl formate was estimated to be 5.398 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (4-methoxyphenyl)methyl formate 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 (4-methoxyphenyl) methyl formate (CAS No. 122 -91 -8). The soil adsorption coefficient i.e Koc value of (4-methoxyphenyl)methyl formate was estimated to be 47.92 L/kg (log Koc=1.6805)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance (4-methoxyphenyl)methyl formate 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, 2017) prediction model was used to predict the hydrolysis half-life of test compound (4-methoxyphenyl) methyl formate (CAS No. 122 -91 -8). The estimated half-life of (4-methoxyphenyl)methyl formate was estimated to be 1.616 days at pH 7.0 and 3.878 hrs at pH 8.0 (at 25 deg C), indicating that it is moderate to slow hydrolysable.

Biodegradation in water

Various predicted data for the target compound(4-methoxyphenyl)methyl formate(CAS No. 122-91-8) and supporting weight of evidence studies for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical(4-methoxyphenyl)methyl formate(CAS No. 122-91-8) was estimated.Test substance undergoes 75% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical (4 -methoxyphenyl)methyl formate was estimated to be readily biodegradable in water.

 

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound(4-methoxyphenyl)methyl formate(CAS No. 122-91-8) 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 (4-methoxyphenyl)methyl formate is expected to be readily biodegradable.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical 1,2-dimethoxybenzene (CAS no. 91-16-7), biodegradation experiment was conducted for 14 days for evaluating the percentage biodegradability of read across substance 1,2-dimethoxybenzene. 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 1,2 -dimethoxybenzene was determined to be 95, 96 and 100% degradation by BOD, TOC removal and HPLC parameter in 14 days. Thus, based on percentage degradation, 1,2-dimethoxybenzene is considered to be readily biodegradable in nature.

 

Another biodegradation study was conducted for evaluating the percentage biodegradability of read across substance Ethoxybenzene (CAS no. 103-73-1) using an electrolytic respirometer (HSDB, 2017). The percentage degradation of substance ethoxybenzene was determined to be 52 -69% by BOD parameter after a lag of 6.25 days.  Thus, based on percentage degradation, ethoxybenzene is considered to be readily biodegradable in nature.

 

In a supporting weight of evidence study from peer reviewed journal (DEAN P. O'GRADY et. al, 1985) for read across substanceDiethyl phthalate (CAS no. 84-66-2), biodegradation experiment was conducted for evaluating the percentage biodegradability of read across substance Diethyl phthalate. The study was performed according to Semicontinuous activated sludge test (SCAS test) followed by a 19 day OECD Guideline 301 A (Ready Biodegradability: DOC Die Away Test), respectively. Acclimated activated sludge was used as a test inoculum. After the sludge was acclimated to the synthetic sewage feed and the dissolved organic carbon removal efficiency remained at >70%, test substance Diethyl phthalate and diethylene glycol feeding began, and then the draw-and fill procedure was maintained over a 3 -week period. Test chemical Diethyl phthalate was added to a single unit, using an acetone stock solution (<200 µl of acetone added) to provide a concentration of 1 mg/liter during week 1 and 3 mg/liter during weeks 2 and 3. After the 3 -week draw-and-fill period, the suspended solids in each of the two SCAS units were adjusted to 1,000 mg per unit (500 mg/liter). During the 3 -week draw-and-fill phase, 24 -h SCAS Diethyl phthalate biodegradation was determined once each week in the middle of the week by analyzing a 50 -ml aliquot from each unit after feeding of test chemical and synthetic sewage and after a 23 -h aeration period. Aeration was maintained and samples were taken on days 0, 1, 2, 3, 4, 5, 9, 12, 15, and 19 or until >90% degradation was observed on two consecutive sampling days. The extraction and analysis of chemical Diethyl phthalate was carried out. The difference in concentration for the two aliquots was reported as percent biodegradation. At the beginning of week 3, the single unit was split into two units and the 24-h biodegradation in each unit was determined in the middle of the week. Dissolved organic carbon was measured in all units including the diethylene glycol control. Standard addition of Diethyl phthalate to 50-ml portions of sludge and extraction and analysis demonstrated that the percent recoveries were high (mostly >90%). Diethyl phthalate was appeared to biodegrade fairly rapidly during the draw-and-fill phase of the experiment. The percentage degradation of substance Diethyl phthalate was determined to be greater than 94.8% by DOC removal parameter after a period of 24 hrs. Thus, based on percentage degradation, Diethyl phthalate is considered to be readily biodegradable in nature.

 

For the same read across substanceDiethyl phthalate (CAS no. 84-66-2) from secondary source (High Production Volume (HPV) Challenge Program, 2017), biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance Diethyl phthalate. The study was performed according to OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test) under aerobic conditions at a temperature of 22⁰C and pH of 7.0-7.2, respectively. Domestic sewage, soil and mineral medium was used as a test inoculum. Inoculum was aged for 2 weeks prior to test initiation. Initial test substance conc. used in the study was 20 mg/l. A glucose (at 20 mg/l) and blank was also tested during the study. 2L Erlenmeyer flasks were used as test vessels. The test chemical was added to flasks containing medium and inoculum. The flask were incubated and shaken in the dark for 28 days. Three replicates for CO2 evaluation and 4 replicates for primary degradation were tested. The CO2 production was captured in barium hydroxide solution. Primary biodegradation was determined at the beginning, middle and end by GC FID of entire contents of one replicate. A glucose and blank were also tested. The pH at initiation was 7.0 to 7.2. Test flasks were shaken at a rate of 120 rpm at 22 +/2 deg C. Primary degradation is expressed as the loss of initial test substance and Ultimate biodegradation is expressed as the percentage of ThC02 in each flask. The percentage degradation of substance Diethyl phthalate was determined to be 94.6% by theoretical CO2 evolution parameter in 28 days. Thus, based on percentage degradation, Diethyl phthalate is considered to be readily biodegradable in nature.

 

On the basis of above results for target chemical(4-methoxyphenyl)methyl formate(from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, HSDB, peer reviewed journals and secondary source), it can be concluded that the test substance(4-methoxyphenyl)methyl formatecan 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 (4-methoxyphenyl)methyl formate (CAS No. 122 -91 -8). If released in to the environment, 30.9% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (4-methoxyphenyl) methyl formate 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 (4-methoxyphenyl)methyl formate 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 0.118%), indicates that (4-methoxyphenyl)methyl formate is not persistent in sediment.

Biodegradation in soil

The half-life period of (4-methoxyphenyl)methyl formate (CAS No. 122 -91 -8) 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, 68% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of (4-methoxyphenyl)methyl formate in soil is estimated to be 30 days (720  hrs). Based on this half-life value of (4-methoxyphenyl)methyl formate, 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 (4 -methoxyphenyl)methyl formate can be considered to be readily biodegradable in nature.

Bioaccumulation: aquatic/sediment

Various predicted data for the target compound (4-methoxyphenyl)methyl formate (CAS No. 122-91-8) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) the bioconcentration factor (BCF) of (4-methoxyphenyl)methyl formate was estimated to be 5.398 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) module ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF over the entire pH scale (pH 0 -14) of the test substance (4-methoxyphenyl)methyl formate (CAS no. 122 -91 -8) was estimated to be 7.57.

 

Bioconcentration Factor (BCF) of test chemical (4-methoxyphenyl)methyl formate was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance (4-methoxyphenyl)methyl formate was estimated to be 9.57 at both 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 (4-methoxyphenyl)methyl formate (CAS No. 122 -91 -8). The bioconcentration factor (BCF) of (4-methoxyphenyl)methyl formate was estimated to be 5.27 (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 (4-methoxyphenyl)methyl formate was estimated to be 2.16 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance (4-methoxyphenyl)methyl formate is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1,4-Dimethoxybenzene (CAS no.150-78-7), the experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 1,4-Dimethoxybenzene. 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, which does not exceeds the bioconcentration threshold of 2000, indicating that the chemical 1,4 -Dimethoxybenzene is considered to be non-bioaccumulative in aquatic organisms.

 

On the basis of above results for target chemical(4-methoxyphenyl)methyl formate(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database HSDB, 2107) it can be concluded that the BCF value of test substance (4-methoxyphenyl)methyl formate ranges from 2.16 – 9.57 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (4-methoxyphenyl)methyl formate is not expected to bioaccumulate in the food chain.

Adsorption: desorption

Various predicted data for the target compound (4-methoxyphenyl)methyl formate(CAS No. 122-91-8) 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 theKOCWIN 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 (4-methoxyphenyl)methyl formate (CAS No. 122 -91 -8). The soil adsorption coefficient i.e Koc value of (4-methoxyphenyl)methyl formate was estimated to be 47.92 L/kg (log Koc=1.6805)  by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance (4-methoxyphenyl)methyl formate (CAS no. 122 -91 -8) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 148 (log Koc = 2.2 ± 1.0) at pH range 0-14 respectively(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 (4-methoxyphenyl)methyl formate (CAS no. 122 -91 -8) was estimated. The adsorption coefficient (Koc) value of substance (4-methoxyphenyl)methyl formate was estimated to be 175.29 (Log Koc = 2.243) at pH 5.5 and 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical(4-methoxyphenyl)methyl formate (CAS No. 122-91-8)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 4(4-methoxyphenyl)methyl formate was estimated to be 114 (log Koc = 2.056) (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 adsorption coefficient i.e KOC for test substance (4-methoxyphenyl)methyl formate (CAS no. 122 -91 -8) was estimated to be 108 L/kg (log Koc = 2.033) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance (4-methoxyphenyl)methyl formate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

In a supporting weight of evidence 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. 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).

 

On the basis of above overall results for target chemical(4-methoxyphenyl)methyl formate(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2107), it can be concluded that the Koc value of test substance(4-methoxyphenyl)methyl formateranges from 47.92 –175.29indicating that the test chemical (4-methoxyphenyl)methyl formatehas a low sorption to soil and sediment and therefore have moderate migration potential to ground water.