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EC number: 205-413-1 | CAS number: 140-39-6
Endpoint summary
Administrative data
Description of key information
Stability
Hydrolysis
According to Annex VIII, column 2 of the REACH regulation a study on hydrolysis as a function of pH ‘does not need to be conducted because the substance 'p-tolyl acetate' is readily biodegradable, therefore this study was considered for waiver.
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Biodegradation
Biodegradation in water
Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance p-tolyl acetate (CAS no. 140-39-6) (GSBL database, 2016). The study was performed according to OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test) under aerobic conditions. The percentage degradation of test substance was determined to 84% degradation by BOD and ThOD parameter in 28 days. Thus, based on percentage degradation,p-tolyl acetateis considered 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 compoundp-tolyl acetate(CAS No. 140 -39 -6). If released in to the environment, 25.7% 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 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 test chemicalp-tolyl acetatein 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 0.151%), indicates that p-tolyl acetate is not persistent in sediment medium.
Biodegradation in soil
The half-life period ofp-tolyl acetate(CAS No. 140 -39 -6) 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, 69.2% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period ofp-tolyl acetatein soil is estimated to be 30 days (720 hrs). Based on this half-life value of p-tolyl acetate, 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: aquatic / sediment
Based on the predicted data by BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 11.46 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical p-tolyl acetate is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.
Transport and distribution
Adsorption / desorption
The Soil Adsorption Coefficient i.e Koc value of p-tolyl acetate was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 100.9 L/kg (log Koc=2.0038) by means of MCI method at 25 deg.C. This Koc value indicates that the substance p-tolyl acetate has a low sorption to soil and sediment and show moderate migration potential to groundwater.
Additional information
Stability
Hydrolysis
According to Annex VIII, column 2 of the REACH regulation a study on hydrolysis as a function of pH ‘does not need to be conducted because the substance 'p-tolyl acetate' is readily biodegradable, therefore this study was considered for waiver.
Biodegradation
Biodegradation in water
In different studies,p-tolyl acetatehas been investigated for potential for biodegradation to a greater or lesser extent. These incude 1 experimental study from authoritative database along with 2 predicted data for the target compoundp-tolyl acetate(CAS no. 140 -39 -6) and the 3 studies (from authoritative database) for its closest read across substance with logKow as the primary descriptor.
In a study from authoritative database(GSBL database, 2016) for target chemicalp-tolyl acetate(CAS No. 140 -39 -6), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of test substancep-tolyl acetate. The study was performed according to OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test) under aerobic conditions. The percentage degradation of test substance was determined to 84% degradation by BOD and ThOD parameter in 28 days. Thus, based on percentage degradation,p-tolyl acetateis considered to be readily biodegradable in nature.
In another prediction for target chemicalp-tolyl acetate(CAS No. 140-39-6) done using QSAR toolbox version 3.4 (2017), the test substance undergoes 69.5% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemicalp-tolyl acetatewas estimated to be readily biodegradable in water.
Additional supporting data of biodegradation for target chemicalp-tolyl acetate(CAS No. 140-39-6) is predicted using Estimation Programs Interface Suite (EPI suite, 2017) 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 thatp-tolyl acetateis expected to be readily biodegradable.
In a study reported for read across substance o-acetylsalicylic acid (CAS no. 50-78-2)which is having a percentage similarity of 50-60% with the target chemicalp-tolyl acetate(J-CHECK, 2016), experiment was conducted for 28 days for evaluating the percentage biodegradability. Concentration of inoculum i.e, sludge used was 30 mg/l and initial substance conc. used in the study was 100 mg/l, respectively. At the beginning of the test, the pH of the test solution was adjusted. The percentage degradation of read across substance was determined to be 86, 97 and 100% degradation by BOD, TOC removal and HPLC parameter in 28 days. The read across substance was hydrolyzed to form Salicylic acid and Acetic acid in (Water + Test Substance) systems. Thus, based on percentage degradation, o-acetylsalicylic acid is considered to be readily biodegradable in nature.
In an additional study of read across substance Methyl acetoacetate (CAS no. 105-45-3) from authoritative database (J-CHECK, 2016), experiment was carried out for 14 days for evaluating the percentage biodegradability of the substance. Concentration of inoculum i.e, sludge used was 30 mg/l and initial substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of read across substance was determined to be 78, 98 and 100% degradation by BOD, TOC removal and HPLC parameter in 14 days. Thus, based on percentage degradation, Methyl acetoacetate is considered to be readily biodegradable in nature.
Another biodegradation study was conducted for 28 days for read across substance Methyl acetoacetate (CAS no. 105-45-3) (HSDB, 2016). The study was performed according to OECD Guideline 302 B (Inherent biodegradability: Zahn-Wellens/EMPA Test). The percentage degradation of read across substance was determined to >90% degradation in 2 days. Thus, based on percentage degradation, Methyl acetoacetate is considered to be readily biodegradable in nature.
On the basis of above results for target chemicalp-tolyl acetate(from gsbl authoritative database, OECD QSAR toolbox version 3.4 and EPI Suite) and for its read across substance (from authoritative database J-CHECK and HSDB), it can be concluded that the test substancep-tolyl acetatecan 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 compoundp-tolyl acetate(CAS No. 140 -39 -6). If released in to the environment, 25.7% 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 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 test chemicalp-tolyl acetatein 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 0.151%), indicates that p-tolyl acetate is not persistent in sediment medium.
Biodegradation in soil
The half-life period ofp-tolyl acetate(CAS No. 140 -39 -6) 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, 69.2% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period ofp-tolyl acetatein soil is estimated to be 30 days (720 hrs). Based on this half-life value of p-tolyl acetate, 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 p-tolyl acetate can be considered to be readily biodegradable in nature.
Bioaccumulation
Bioaccumulation: aquatic / sediment
By applying weight of evidence approach to Bioaccumulation potential for the target chemical p-tolyl acetate (Cas no. 140-39-6) and its read across chemical which is 60-70 % structurally similar to target were reviewed to summarize as follows:
First study from prediction model EPI suite 2017 using BCFBAF Program (v3.01) model the Bioaccumulation factor (BCF) was predicted to be 11.46 L/kg wet-wt at 25 deg.C.
Similarly another prediction model PBT profiler; 2017 indicated that the Bioaccumulation factor (BCF) was predicted to be 11 L/kg wet-wt at 25 deg.C for target p-tolyl acetate.
One another predicted database i.e Scifinder; 2017 for target substance indicate the Bioconcentration factor (BCF) was predicted to be 22.4 at pH 1-10 and temperature 25 deg.C.
Information from Chemspider - ACD/PhysChem Suite prediction model, for the Bioconcentration factor (BCF) for target chemical p-tolyl acetate was predicted to be 25.47 at pH 5.5 and 7.4 and temperature 25 deg.C.
Whereas data from HSDB database; 2017 for read across chemical Phenyl acetate (Cas no. 122-79-2) indicate an estimated BCF of 8 was calculated for phenyl acetate, using a log Kow value of 1.49 and a regression-derived equation. This BCF suggests the potential for bioconcentration in aquatic organisms is low.
Thus based on the above all studies it is concluded that the test substance chemical p-tolyl acetate (Cas no. 140-39-6) is non Bioaccumulative in aquatic environment.
Transport and distribution
Adsorption / desorption
By applying weight of evidence approach, soil adsorption potential for the target chemical p-tolyl acetate (Cas no. 140-39-6) and its read across chemical which is 60-70 % structurally similar to target were reviewed to summarize as follows:
Using the prediction model EPI suite (2017) the soil adsorption coefficient (Koc) value of chemical p-tolyl acetate is estimated to be 100.9 L/kg (log KOC = 2.0038) by means of MCI method at 25 deg.C, indicating that it is has a low sorption to soil and sediment and show moderate migration potential to groundwater.
Supporting evidence from chemspider predicted database the soil adsorption coefficient i.e Koc value of test substance p-tolyl acetate was estimated to be 353.17 L/Kg i.e Log Koc= 2.5479 at pH 5.5 and 7.4. This Koc value indicates that the substance p-tolyl acetate has a low sorption to soil and sediment and show moderate migration potential to groundwater.
Other evidence from SciFinder, American Chemical Society (ACS); 2017 prediction database indicated the soil adsorption coefficient i.e Koc value of target substance p-tolyl acetate was estimated to be 323 L/Kg i.e Log Koc= 2.509 at pH 1-10 and temperature 25 deg.C. This Koc value indicates that the substance p-tolyl acetate has a low sorption to soil and sediment and show moderate migration potential to groundwater.
All estimations for target are further supported by the study for read across substance Phenyl acetate (Cas no. 122-79-2) taken from authorative database (HSDB database; 2017)which indicate the Koc of phenyl acetate is estimated as approximately 150, using a log Kow value of 1.49 and a regression-derived equation. This estimated Koc value suggests that phenyl acetate is expected to have moderate mobility in soil.
Based on the above information for the target and read across substance, it can be considered that test substance p-tolyl acetate (Cas no. 140-39-6) has low to moderate mobility in soil/sediment.
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