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EC number: 219-546-8 | CAS number: 2459-09-8
Endpoint summary
Administrative data
Description of key information
Hydrolysis:
In accordance with column 2 of Annex VIII of the REACH regulation, testing for this endpoint is scientifically not necessary and does not need to be conducted since the substance Methyl Isonicotinate is readily biodegradable.
Biodegradation in water:
Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound Methyl Isonicotinate (CAS no. 2459 -09 -8) 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 that the test chemical Methyl Isonicotinate is expected to be readily biodegradable.
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 Isonicotinate (CAS No. 2459 -09 -8). 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 Isonicotinate 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 low whereas the half-life period of Methyl Isonicotinate 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 Isonicotinate is not persistent in sediment.
Biodegradation in soil:
The half-life period of Methyl Isonicotinate (CAS No.2459 -09 -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, 75.3 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Methyl Isonicotinate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of Methyl Isonicotinate, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is 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 Methyl Isonicotinate (CAS No. 2459 -09 -8). The bioconcentration factor (BCF) of Methyl Isonicotinate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical Methyl Isonicotinate 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 Methyl Isonicotinate (CAS No. 2459 -09 -8). The soil adsorption coefficient i.e Koc value of Methyl Isonicotinate was estimated to be 32.89 L/kg (log Koc= 1.517) by means of MCI method (at 25 deg C). This Koc value indicates that the substance Methyl Isonicotinate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
Additional information
Hydrolysis:
In accordance with column 2 of Annex VIII of the REACH regulation, testing for this endpoint is scientifically not necessary and does not need to be conducted since the substance Methyl Isonicotinate is readily biodegradable.
Biodegradation in water:
Various predicted and experimental data for the target compound Methyl Isonicotinate (CAS No. 2459 -09 -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 first prediction using the Estimation Programs Interface Suite (EPI suite, 2017) the biodegradation potential of the test compound Methyl Isonicotinate (CAS No. 2459 -09 -8) 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 that the test chemical Methyl Isonicotinate is expected to be readily biodegradable.
In a supporting study from peer reviewed journal (Biochemical Journal (1972)) for target chemical (2459-09-8) biodegradation experiment was conducted. Biodegradation study was conducted for evaluating the biodegradability of test substance Methyl Isonicotinate. Test was performed on the two strains Strain 4C1 and Strain 4C2 of bacteria able to grow with N methyl-isonicotinate as sole source of carbon and nitrogen. Two pathways by which Nmethylisonicotinate may be oxidized: one as in strain4C1 involving removal of the methyl group and oxidation to formaldehyde before ring-fission, and the other, as in strain 4C2, where ring-fission probably occurs before the liberation of methylamine from the N-methyl group of the aliphatic ring-fission product. Cultures were supplemented with 0.1 g of Oxoid yeast extract/liter. Media were sterilized by autoclaving at 121°C for 20min. starting culture 35 ml was inoculated in 100 ml conical flask and then reinoculated in the larger flask. Culture stored in the proper conditions of temperature and pH. Strain 4C1 was determine to metabolize N-methylisonicotinate most rapidly at 30°C at pH 7-7.2, with a substrate concentration of 200 mg/liter (0.2 g/l). Strain 4C1 was determine to metabolize N-methylisonicotinate most rapidly whereas Strain 4C2 were oxidized without lag, with oxygen uptakes of 4.5 mol/mol. Based on the oxygen uptake and oxidation of N Methylisonicotinate by the Strain 4C1 and Strain 4C2, it was concluded that the chemical was biodegradable.
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 Methyl isonicotinate (2459-09-8) was estimated. Test was carried out on the aerobic mcroorganisms. Test substance undergoes 85.1666 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Methyl Isonicotinate was estimated to be readily biodegradable in water.
Similarly another biodegradation study (from authoritative database J-CHECK, 2017) was conducted for 28 days for evaluating the percentage biodegradability of test 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 test 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.
Similarly another biodegradation study (from authoritative database J-CHECK, 2017) was conducted for evaluating the percentage biodegradability of test substance 1,4-Benzenedicarboxylicacid, 1,4-dimethyl ester (120 -61 -6). 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 test substance was determined to be 84% and 100% by BOD and HPLC parameter in 14 days. Thus, based on percentage degradation of 1,4- Benzenedicarboxylic acid, 1,4-dimethyl ester is considered to be readily biodegradable in water.
On the basis of above results for target chemical Methyl Isonicotinate (CAS No. 2459 -09 -8) from J- check, EPI suite, QSAR, 2017 and Biochemical Journal 1972 and for its read across substance (from authoritative database J-CHECK, it can be concluded that the test substance Methyl Isonicotinate 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 Methyl Isonicotinate (CAS No. 2459 -09 -8). 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 Isonicotinate 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 low whereas the half-life period of Methyl Isonicotinate 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 Isonicotinate is not persistent in sediment.
Biodegradation in soil:
The half-life period of Methyl Isonicotinate (CAS No.2459 -09 -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, 75.3 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Methyl Isonicotinate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of Methyl Isonicotinate, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.
Bioaccumulation: aquatic / sediment:
Various predicted data for the target compound Methyl Isonicotinate (CAS No.2459 -09 -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 BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical Methyl Isonicotinate (CAS No. 2459 -09 -8). The bioconcentration factor (BCF) of Methyl Isonicotinate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical Methyl Isonicotinate is not expected to bioaccumulate in the food chain.
In a second predicted report, 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 Methyl Isonicotinate was estimated to be 3.52 dimensionless. The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Methyl Isonicotinate is non-bioaccumulative in nature.
Similarly Bioconcentration Factor (BCF) of test chemical Methyl Isonicotinate (CAS no. 2459 -09 -8) was estimated using Chemspider database. The bioconcentration factor of test substance Methyl Isonicotinate was estimated to be 2.56 and 2.57 at pH 5.5 and 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Methyl Isonicotinate is not expected to bioaccumulate in the food chain.
In a fourth weight of evidence bioaccumulate study for read across chemical (59-67-6) from authoritative database HSDB was tested. The bioaccumulation study on fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemicalNicotinic acid(CAS no. 59-67-6). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 0.36 and a regression derived equation. The BCF (bioaccumulation factor) value ofNicotinic acidwas determined to be 3 dimensionless, which does not exceeds the bioconcentration threshold of 2000, indicating that the chemicalNicotinic acidis considered to be non-bioaccumulative in aquatic organisms.
Similarly in the fifth weight of evidence study for the read across chemical (99 -76 -3) from HSDB, the bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical Benzoic acid, 4-hydroxy-, methyl ester (CAS no. 99-76-3). The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.96 and a regression equation. The estimated BCF (bioaccumulation factor) value of Benzoic acid, 4-hydroxy-, methyl ester was determined to be 9 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Benzoic acid, 4-hydroxy-, methyl ester is considered to be non-accumulative in aquatic organisms.
On the basis of above results for target chemical Methyl Isonicotinate (CAS no. 2459 -09 -8) (from EPI suite, chemspider 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 Methyl Isonicotinate (CAS no. 2459 -09 -8) ranges from 2.56-3.52 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Methyl Isonicotinate is not expected to bioaccumulate in the food chain.
Adsorption / desorption:
Predicted data for the target compound Methyl Isonicotinate (CAS no. 2459 -09 -8) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:
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 Methyl Isonicotinate (CAS No. 2459 -09 -8). The soil adsorption coefficient i.e Koc value of Methyl Isonicotinate was estimated to be 32.89 L/kg (log Koc= 1.517) by means of MCI method (at 25 deg C). This Koc value indicates that the substance Methyl Isonicotinate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
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 Methyl Isonicotinate was estimated to be 75.2 L/kg (Log Koc = 1.876). The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Methyl Isonicotinate has low sorption to soil and sediment and therefore have moderate migration potential to ground water.
The Soil Adsorption Coefficient i.e Koc value of test substance Methyl Isonicotinate (CAS no. 2459 -09 -8) was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of test substance Methyl Isonicotinate was estimated to be 68.03 (Log Koc = 1.832) and 68.33 (Log Koc = 1.834) at pH 5.5 and 7.4, respectively. This Koc value indicates that the test substance Methyl Isonicotinate has a low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical nicotinic acid (CAS no.59-67-6) adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical. 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.
Similarly in the fifth weight of evidence study for (99-76-3), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical Benzoic acid, 4-hydroxy-, methyl ester (CAS no. 99-76-3). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance Benzoic acid, 4-hydroxy-, methyl ester was estimated to be 87 (Log Koc = 1.939). This Koc value indicates that the substance Benzoic acid, 4-hydroxy-, methyl ester has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
On the basis of above overall results for target chemical Methyl Isonicotinate (CAS no. 2459 -09 -8) (from EPI suite, 2017, Comptox, Chemspider) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the test substance Methyl Isonicotinate has low sorption to soil and sediment and therefore have moderate migration potential to ground water.
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