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EC number: 202-261-8 | CAS number: 93-60-7
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 Methyl nicotinate (CAS No. 93 -60 -7). The estimated half-life of Methyl nicotinate was estimated to be 5.494 yrs and 200.670 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not hydrolysable.
Biodegradation in water
Biodegradability of Methyl nicotinate (CAS no. 93 -60 -7) is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 68.4% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Methyl nicotinate 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 Methyl nicotinate (CAS No. 93 -60 -7). If released in to the environment, 24.3% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Methyl nicotinate in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the Methyl nicotinate is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of Methyl nicotinate 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 0.0779%), indicates that Methyl nicotinate is not persistent in sediment.
Biodegradation in soil
The half-life period of test chemical Methyl nicotinate (CAS No. 93 -60 -7) 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, 75.3% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Methyl nicotinate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of Methyl nicotinate, 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
From BCFBAF (v3.00) model of EPI suite and PBT profiler the estimated bio concentration factor (BCF) for Methyl nicotinate is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Methyl nicotinate is not expected to bio accumulate in the aquatic environment.
Adsorption / desorption
The Soil Adsorption Coefficient i.e Koc value of Methyl nicotinate was estimated using EPI suite KOCWIN (v2.00) as Koc 33.05 L/kg (log Koc = 1.51) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Methyl nicotinate has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.
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 Methyl nicotinate (CAS No. 93 -60 -7). The estimated half-life of Methyl nicotinate was estimated to be 5.494 yrs and 200.670 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not hydrolysable.
Biodegradation in water
Various predicted data for the target compound Methyl nicotinate (CAS No. 93 -60 -7) and various supporting studies for its read across substance 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 chemicalMethyl nicotinate (CAS No. 93-60-7) was estimated. Test substance undergoes 68.4% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Methyl nicotinate 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 Methyl nicotinate (CAS No. 93-60-7) 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 Methyl nicotinate is expected to be readily biodegradable.
In a supporting weight of evidence study from authoritative database (J-CHECK. 2016), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2 -benzofuran-1(3H)-one (CAS no. 87 -41 -2). 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 was determined to be 95, 96 and 100% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, 2 -benzofuran-1(3H)-one is considered to be readily biodegradable in nature.
For another read across chemical Benzoic acid (CAS no. 65 -85 -0), biodegradation study was conducted for evaluating the percentage biodegradability of read across substance Benzoic acid(HSDB, 2016). Sewage seed was used as a test inoculum. The percentage degradation of read across substance was determined to be 74% by BOD parameter in 5 days. Thus, based on percentage degradation, Benzoic acid is considered to be readily biodegradable in nature.
Another weight of evidence study of biodegradation was conducted for 14 days for evaluating the percentage biodegradability of read across substance Nicotinic acid (CAS no. 59 -67 -6) (OECD SIDS, 1993).The study was performed according to OECD Guideline 301E (Modified screening test) under aerobic conditions. The percentage degradation of read across substance was determined to be 100% by DOC removal in 14 days. Thus, based on percentage degradation, Nicotinic acid is considered to be readily biodegradable in nature.
On the basis of above results for target chemicalMethyl nicotinate(from OECD QSAR toolbox version 3.3 and EPI Suite, 2017) and for its read across substance (from authoritative database HSDB and J-CHECK, 2016 and secondary source OECD SIDS, 1993), it can be concluded that the test substanceMethyl nicotinatecan 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 Methyl nicotinate (CAS No. 93 -60 -7). If released in to the environment, 24.3% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Methyl nicotinate in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the Methyl nicotinate is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of Methyl nicotinate 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 0.0779%), indicates that Methyl nicotinate is not persistent in sediment.
Biodegradation in soil
The half-life period of test chemical Methyl nicotinate (CAS No. 93 -60 -7) 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, 75.3% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Methyl nicotinate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of Methyl nicotinate, 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 Methyl nicotinate can be considered to be readily biodegradable in nature.
Bioaccumulation: aquatic / sediment
Four studies including predicted data from validated models and experimental data from authorative database for bioaccumulation (BCF) endpoint of target chemical Methyl nicotinate (Cas no. 93-60-7) with relevant read across which is structurally similar to target were summarized as follows:
First prediction done using BCFBAF (v3.00) model and PBT profiler indicate the estimated bio concentration factor (BCF) for Methyl nicotinate is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Methyl nicotinate is not expected to bio accumulate in the aquatic environment.
Above prediction is supported by data from Scifinder database which suggest the Bioconcentration factor (BCF) for target chemical Methyl nicotinate was predicted to be 1.0 at pH range 1-3, 2.03 at pH 4, 2.31 at pH 5 and 2.35 at pH range 6-10 and temperature 25 deg.C.Based on the BCF concentration at all range of pH it is concluded that the test chemical Methyl nicotinate is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.
Chemspider - ACD/PhysChem Suite prediction model indicate the Bioconcentration factor (BCF) for target chemical Methyl nicotinate to be 2.55-2.56 at pH 5.5 and 7.4 at temperature 25 deg.C. Based on the BCF concentration at two different pH concluded that the test chemical Methyl nicotinate is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.
Above all results for target are further supported by experimental data of read across chemical nicotinic acid (Cas no. 59-67-6) wherein an estimated BCF value of 3 was calculated in fish for nicotinic acid, using a log Kow of 0.36 and a recommended regression derived equation. This BCF value suggests that the potential for bioconcentration in aquatic organisms (fish) is low. (HSDB database by US EPA; 2017)
Thus based on all available studies for bioaccumulation endpoint concluded that the test substance Methyl nicotinate (Cas no. 93-60-7) is expected to be non Bioaccumulative in aquatic environment.
Adsorption / desorption
Four different predicted data from validated model and experimental data from authorative database for adsorption (KOC) endpoint of test substance Methyl nicotinate (Cas no. 93-60-7) with relevant read across which is structurally similar to target were summarized as follows:
First estimation using KOCWIN model (v2.00) of EPI suite indicated the Soil Adsorption Coefficient i.e Koc value of Methyl nicotinate as Koc 33.05 L/kg (log Koc = 1.51) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Methyl nicotinate has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.
Another prediction model for target i.e Chemspider - ACD/PhysChem Suite suggest the soil adsorption coefficient i.e Koc value of test substance Methyl nicotinate was estimated to be 67.95 (log koc: 1.83) at pH 5.5 and 68.28 at pH (log koc: 1.834) temp.25 deg.C this Koc values at different pH indicates that the substance Methyl nicotinate has low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
Above both results are supported by another prediction database Scifinder, which indicated the soil adsorption coefficient i.e Koc value of test substance Methyl nicotinate was estimated to be 1 (Log koc:0) at pH 1, 4.05 (Log koc:0.60)at pH 2, 25.2 (Log koc:1.40) at pH 3, 55.5 (Log koc:1.74) at pH 4, 63.1 (Log koc:1.80), 64.1 (Log koc:1.80) at pH range 6-10 at temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance Methyl nicotinate has negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to groundwater.
And Experimental data of read across chemical Nicotinic acid (Cas no. 59-67-6) give assistance to all three predicted results of target. The result suggests the Koc of nicotinic acid is estimated as 37, using a log Kow of 0.36 and a regression derived equation. This estimated Koc value suggests that nicotinic acid is expected to have very high mobility in soil.
Thus all above available values for adsorption (log KOC) is in the range of 0.60 to 1.80 (L/kg or dimensionless) which concluded that the target substance Methyl nicotinate (Cas no. 93-60-7) is expected to have high mobility in soil and sediment compartment.
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