4-methoxyphenylacetone

Endpoint summary

Description of key information

Stability:

Hydrolysis:

The half life of hydrolysis of test chemical 1-(4-methoxyphenyl)acetone (CAS no.122 -84 -9) was estimated by using OECD QSAR tool box v3.3 by considering seven closest read across chemicals with log KOw as primary descriptor. The half life of hydrolysis of test chemical 1-(4-methoxyphenyl)acetone (CAS no. 122-84-9) was estimated to be 59.94 days. On the basis of this half life value it can be concluded that test chmeical 1-(4-methoxyphenyl)acetone is not hydrolysable.

Biodegradation:

Biodegradation in water:

In experimental study done from Journal of Molecular Catalysis B: Enzymatic 4 (1998) 47-52 by Claudio Fuganti et al the test chemical 4 methoxyphenylacetone undergoes 28 % degradation by considering degradative oxidation as parameter and Beauveria bassiana (ATCC 7 159) as inoculums in 3 days. On the basis of percent degradability value it can be concluded that test chemical 4 methoxyphenylacetone is readily biodegradable.

Biodegradation in water and sediments:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 1-(4-methoxyphenyl)acetone (CAS No. 122 -84 -9). If released in to the environment, 26.8 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be 37.5 days (900 hrs). The half-life (37.5 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 test chemical 1-(4-methoxyphenyl)acetone in sediment is estimated to be 337.5 days (8100 hrs). However, as the percentage release of test chemical into the sediment is less than 1 % (i.e, reported as 0.127 %), indicates that test chemical 1-(4-methoxyphenyl)acetone is not persistent in sediment.

Biodegradation in soil:

The half-life period of test chemical 1-(4-methoxyphenyl)acetone (CAS No. 122 -84 -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, 72.7 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 1-(4-methoxyphenyl)acetone in soil is estimated to be 75.0 days (1800 hrs). Based on this half-life value of test chemical 1-(4-methoxyphenyl)acetone, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.

Bioaccumulation:

Bioaccumulation:aquatic/sediments:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) is 4.922 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1-(4-methoxyphenyl)acetone is non bioaccumulative in food chain.

Transport and distribution:

Adsorption/desorption:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) was estimated using EPI suite KOCWIN Program (v2.00) as 59.33 L/kg (log Koc= 1.7732) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical 1-(4-methoxyphenyl)acetone has low sorption to soil and therefore test chemical has moderate migration potential to ground water.

Additional information

Stability:

Hydrolysis:

Predicted data study for target chemical 1-(4-methoxyphenyl)acetone (CAS no.122 -84 -9) and experimental study for its structurally similar read across chemical have been studied and their results are summarized below for hydrolysis in water endpoint.

In a predicted data study the half life of hydrolysis of test chemical 1-(4-methoxyphenyl)acetone (CAS no.122 -84 -9) was estimated by using OECD QSAR tool box v3.3 by considering seven closest read across chemicals with log KOw as primary descriptor. The half life of hydrolysis of test chemical 1-(4-methoxyphenyl)acetone (CAS no. 122-84-9) was estimated to be 59.94 days. On the basis of this half life value it can be concluded that test chemical 1-(4-methoxyphenyl)acetone is not hydrolysable.

Next study was experimental study done from authoritative database (HSDB, 2017) in this study the half life of hydrolysis of read across chemical 2-(4-chlorophenoxy)acetic acid (CAS no. 122-88-3) was determined to be > 30 days at pH 5, 7 and 9. On the basis of this half life value it is concluded that read across chemical is not hydrolysable i.e., stable to hydrolysis in water.

On the basis of both the studies mentioned above it can be concluded that test chemical1-(4-methoxyphenyl)acetone is not hydrolysable i.e., it is stable to hydrolysis.

Biodegradation:

Biodegradation in water:

Two experimental studies and one predicted data study for target chemical 4 methoxyphenylacetone (CAS no. 122-84-9) have been carried out and to support results of target chemical two more experimental studies for structurally similar read across chemical have been carried out and results of all the studies are summarized below for biodegradation in water endpoint.

 

The first experimental study was done from Journal of Molecular Catalysis B: Enzymatic 4 (1998) 47-52 by Claudio Fuganti et al in this study biodegradation experiment was performed for test chemical 4 methoxyphenylacetone by using Beauveria bassiana (ATCC 7 159) fungus as inoculums for 3 days following procedure was used in this experiment.

5 ml of T1 medium were seeded with the microorganism and incubated for 4 days at 30°C. The biomass was suspended in 4 ml of T3 medium and 2 ml of this suspension was inoculated in 50 ml of the same medium and shaken at 180 rpm for 24 h at 30°C. 5 ml of this culture was inoculated in 50 ml of fresh T3 medium and incubated for 3 days in the same conditions. 3 ml of the content of the flask was transferred in 50 ml of MPGB medium and shaken at 180 rpm at 30°C for 24 h. At this point 50 mg of solid substrates 4-methoxyphenylacetone was added and the mixture stirred at 180 rpm for 72 h at 30°C. The test chemical 4 methoxyphenylacetone undergoes 28 % degradation by considering degradative oxidation as parameter and Beauveria bassiana (ATCC 7159) as inoculums in 3 days. On the basis of percent degradability value it can be concluded that test chemical 4 methoxyphenylacetone is readily biodegradable.

 

Next experimental study was done from journal Applied Microbiology and Biotechnology (1990) 33: 637-640 by Katsuhiko Nakamichi et al in this study Percent conversion of test chemical 4 methoxyphenylacetone (CAS no.122-84-9) was determined by using bacteria brevibacterium linens as inoculums. This bacterium was grown in laboratory at 30oC for 48 hrs. Then for conversion of test material 4 methoxyphenylacetone 3.284 mg/L concentration of test substrate was added to medium containing100 mM NH4Cl, 100 mM sodium L-glutamate, 100 mM L-alanine, 1% methyl sulfoxide, and 50 mM potassium phosphate buffer, pH 7.0, was added, and incubated at 30°C for 48 h. After incubation test material 4methoxyphenylacetoneand conversion product (S)-(+)-4-methoxyamphetamine was analysed by HPLC. The test chemical 4 methoxyphenylacetone undergoes 94 % conversion by considering test material analysis as parameter and brevibacterium linens IFO 12141 as inoculums in 2 days. On the basis of percent conversion value it can be concluded that test chemical 4 methoxyphenylacetone is readily biodegradable.

 

Next study was predicted data study in this study the Biodegradability of test chemical 4-methoxyphenylacetone was estimated by using OECD QSAR tool box v3.3 (2018) considering seven closest read across chemicals with log Kow as primary descriptor. Percent degradation of test chemical 4-methoxyphenylacetone was estimated to be 85.22 % by considering BOD as parameter and microorganisms as inoculum in 28 days.  On the basis of this percent degradability value it can be concluded that test chemical 4-methoxyphenylacetone is readily biodegradable.

 

Further experimental study was done for structurally similar read across chemical 4-methoxybenzaldehyde (CAS no.123-11-5) from authoritative database (J CHECK, 2017) in this study the Biodegradation experiment was conducted for 14 days for evaluating the percentage biodegradability of read across substance 4-methoxybenzaldehyde (CAS no. 123-11-5). The study was performed according to OECD Guideline 301C “Ready biodegradability: Modified MITI Test (I)” under aerobic conditions. Activated sludge was used as a test inoculum. Sludge and surface water including surface soil were collected from ten different places in Japan which includes water treatment plants, rivers, lake and inner bays. These sludge and water/soil were mixed and cultivated with glucose and peptone as nutrient in a testing laboratory. 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. Aniline was used as a reference substance for the study. Portion of the test solution was taken out followed by the centrifuge separation. Then, the supernatant solution was employed for the quantitative analysis for HPLC and TOC. BOD was continuously measured by BOD analysis over 14 days. Direct analysis by HPLC and TOC analysis were conducted after 28 days. The percentage degradation of read across substance 4-methoxybenzaldehyde was determined to be 99, 98 and 100% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, 4-methoxybenzaldehyde is considered to be readily biodegradable in nature.

 

Last experimental study was done from High Production Volume (HPV) Challenge Program; 2017 by U.S. Environmental Protection Agency in this study the Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 4-methoxybenzaldehyde (CAS no. 123-11-5). The study was performed according to OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test) under aerobic conditions at a temperature range of 17-22°C. Activated sludge was used as a test inoculum for the study. Initial test substance conc. used in the study was 10 mg/L. Concentration of inoculum used was 10% by volume of secondary effluent from an unacclimatised activated sludge. The mean percentage biodegradation was calculated from 4 vessels on day 28. The percentage degradation of read across substance 4 -methoxy benzaldehyde was determined to be 94.9% by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, 4 -methoxybenzaldehyde is considered to be readily biodegradable in nature.

 

 On the basis results of all the studies mentioned above it can be concluded that test chemical 4 methoxyphenylacetone is readily biodegradable.

Biodegradation in water and sediments:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 1-(4-methoxyphenyl)acetone (CAS No. 122 -84 -9). If released in to the environment, 26.8 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be 37.5 days (900 hrs). The half-life (37.5 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 test chemical 1-(4-methoxyphenyl)acetone in sediment is estimated to be 337.5 days (8100 hrs). However, as the percentage release of test chemical into the sediment is less than 1 % (i.e, reported as 0.127 %), indicates that test chemical 1-(4-methoxyphenyl)acetone is not persistent in sediment.

Biodegradation in soil:

The half-life period of test chemical 1-(4-methoxyphenyl)acetone (CAS No. 122 -84 -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, 72.7 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 1-(4-methoxyphenyl)acetone in soil is estimated to be 75.0 days (1800 hrs). Based on this half-life value of test chemical 1-(4-methoxyphenyl)acetone, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.

Bioaccumulation:

Bioaccumulation:aquatic/sediments:

Different predicted data for target chemical 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) and two experimental studies for its read across chemicals have been conducted and their results are summarized below

 

The first predicted data study was done by using BCFBAF Program (v3.00) model of Estimation Program Interface suite (2017) the estimated bio concentration factor (BCF) for 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) is 4.922 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 1-(4-methoxyphenyl)acetone is non bioaccumulative in food chain.

 

Next prediction was done by using Bio-concentration Factor (v12.1.0.50374) module of Advance Chemistry Development (ACD) /I-lab predictive module (2018) in this study the Bio-concentration Factor at range pH 1-14 of the chemical 1-(4-methoxyphenyl)acetone estimated to be 6.30 dimensionless. This value indicates that the chemical 1-(4-methoxyphenyl)acetone is non-bioaccumulative in aquatic organisms as this value does not exceed 2000 criteria.

 

Further the Bioconcentration factor (BCF) for test chemical  1-(4-methoxyphenyl)acetone (CAS No: 122-84-9) was predicted in aquatic organisms by Scifinder database of American Chemical Society (ACS, 2017) at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 1-(4-methoxyphenyl)acetone at temperature 25 °C was estimated to be 10.7 dimensionless at pH range 1-14. This BCF value at pH 1-10 and temperature 25 °C suggests that the test chemical 1-(4-methoxyphenyl)acetone is non bioaccumulative in aquatic organisms.

 

Next prediction was done by using Chemspider- ACD/PhysChem Suite of Royal society of Chemistry (2017) in this study the Bioconcentration factor (BCF) of test substance 1-(4-methoxyphenyl)acetone at pH 5.5 and pH 7.4 was estimated to be 8.72 dimensionless. This BCF value suggests that the test chemical 1-(4-methoxyphenyl)acetone is non bioaccumulative in aquatic organisms.

 

Last prediction was 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 1-(4-methoxyphenyl)acetone (CAS no.) was estimated to be 190 dimensionless . The predicted BCF result was based on the 5 OECD principles. Thus based on the result it is concluded that the test substance1-(4-methoxyphenyl)acetone is non-bioaccumulative in nature, because the bioconcentration factor in fish is less than 2000.

 

 In a supporting experimental study the BCF value of read across chemical 1-(4-methoxyphenyl)ethan-1-one (CAS no. 100-06-1) was estimated to be 3.0 dimensionless by using log Kow of 1.74 and recommended regression derived equation from authoritative database (HSDB, 2017) and it is far less than 2000 criteria so it is concluded that read across chemical 1-(4-methoxyphenyl)ethan-1-one is non bioaccumulative.

 

 Next experimental was done from authoritative database (J CHECK, 2017) in this study the Bioaccumulation experiment was performed on test organism Cyprinus carpio for 8 weeks for evaluating the bioconcentration factor (BCF value) of read across substance 1-methoxynaphthalene(CAS no. 2216-69-5). 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. Details on analytical methods involve the recovery ratio: Test water: 1st concentration area: 88.9%, 2nd concentration area: 92.1%, Fish: 81.6%, - Limit of detection: Fish: 0.003 ppm. Tween 80 was used as a vehicle. Read across chemical nominal concentration used for the study were 0.02 mg/l and 0.002 mg/l, respectively. Range finding study involve the TLm (48 hr) 9.5 mg/l (w/v) on Rice fish (Oryzias latipes). Lipid content of the test organism was determined to be 5.4%.The bioconcentration factor (BCF value) of read cross substance 1-methoxynaphthalene on Cyprinus carpio was determined to be 130 and 259 L/Kg at a conc. of 0.02 mg/l and 106 and 221 L/Kg at a conc. of 0.002 mg/L which does not exceed the bioconcentration threshold of 2000, indicating that the read across chemical 1-methoxynaphthalene is not expected to bioaccumulate in the food chain.

 

On the basis of above results for target chemical 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) (From EPI suite, ACD labs, Sci Finder database, CompTox Chemistry Dashboard and ChemSpider, 2017) it can be concluded that the BCF value of test substance 1-(4-methoxyphenyl)acetone ranges from 4.922 to 10.7 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 1-(4-methoxyphenyl)acetone is not expected to bioaccumulate in the food chain.

Transport and distribution:

Adsorption/desorption:

Various predicted data for the target compound of 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) one experimental study for its structurally similar read across chemical were reviewed for the Adsorption end points are summarized as below

 

In first predicted data study the Soil Adsorption Coefficient i.e. Koc value of test chemical 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) was estimated using Estimation Program Interface (EPI suite, 2017) KOCWIN Program (v2.00) as 59.33 L/kg (log Koc= 1.7732) by means of MCI method at 25 deg. C.  

 

In another prediction Soil Adsorption Coefficient i.e Koc value of test substance 1-(4-methoxyphenyl)acetone (CAS no.122 -84 -9) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of Advanced Chemistry Development (ACD) /I-lab predictive module as Koc 130 dimensionless (log Koc= 2.1139) at pH range 0 -14.

 

 Next prediction was done by using Sci Finder database of American Chemical Society (ACS, 2017) in this study the soil adsorption co-efficient i.e., Koc value of test chemical 1-(4-methoxyphenyl)acetone (CAS no. 122 -84 -9) was estimated to be 190 dimensionless (log Koc = 2.2787) at pH range 1-10 at temperature 25 deg.c.

 

Similarly by using Chemspider-ACD/Phy chem suite of Royal society of Chemistry (RCS, 2017) the soil adsorption co-efficient i.e., Koc value of test substance 1-(4-methoxyphenyl)acetone was estimated to be 163.96 dimensionless (log Koc= 2.2147) at pH 5.5 and  7.4 and temperature 25 deg.C

 

Last prediction was 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-methoxyphenyl)acetone (CAS no. 122 -84 -9) was estimated to be 101 L/kg (log Koc = 2.0043) .The predicted KOC result was based on the 5 OECD principles.

 

Further the supporting weight of evidence study was done from authoritative database (HSDB, 2017) in this study the Koc value for read across chemical 1-(4-methoxyphenyl)ethan-1-one (CAS no.100-06-1) was determined in black agricultural soil obtained from northeastern china. The calculated Koc value was 270 dimensionless and log Koc is 2.43 this log  Koc value suggests that  read across chemical 1-(4-methoxyphenyl)ethan-1-one is expected  to have low sorption to soil and sediment and therefore read across chemical 1-(4-methoxyphenyl)ethan-1-one has moderate migration potential to ground water.

 

On the basis of above results for target chemical 1-(4-methoxyphenyl)acetone (CAS No. 122-84-9) (from EPI suite ACD labs, Scifinder, Comptox Chemistry Dashboard, and Chemspider, 2017) it can be concluded that the log Koc value of test substance1-(4-methoxyphenyl)acetone ranges from 1.7732 to 2.2787 indicating that the chemical 1-(4-methoxyphenyl)acetonehas low sorption to soil and sediment and therefore have moderate migration potential to ground water.