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EC number: 267-234-5 | CAS number: 67827-72-9
Endpoint summary
Administrative data
Description of key information
Biodegradation:
Biodegradation in water:
Biodegradability of test chemical 2-methoxy-5-nitroanilinium chloride was determined by uisng OECD QSAR tool box v3.3 by cosidering five closest read across chemicals with log Kow as primary descriptor. Percent degradation of test chemical 2-methoxy-5-nitroanilinium chloride was determined to be 0.20% by considering BOD as parameter and microorganisms as inoculum in 28 days. On the basis of percent biodegradability value it can be concluded that test chemical 2-methoxy-5-nitroanilinium chloride is not 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 2-methoxy-5-nitroanilinium chloride (CAS No. 67827 -72 -9). If released in to the environment, 35 % 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 2-methoxy-5-nitroanilinium chloride 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 0.135 %), indicates that test chemical 2-methoxy-5-nitroanilinium chloride is not persistent in sediment.
Biodegradation in Soil:
The half-life period of test chemical 2-methoxy-5-nitroanilinium chloride (CAS No. 67827 -72 -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, 84 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 2-methoxy-5-nitroanilinium chloride in soil is estimated to be 75.0 days (1800 hrs). Based on this half-life value of test chemical 2-methoxy-5-nitroanilinium chloride, 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 2-methoxy-5-nitroanilinium chloride (CAS No. 67827-72-9) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-methoxy-5-nitroanilinium chloride is non bioaccumulative in food chain.
Transport and distribution:
Adsorption/desorption:
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 2-methoxy-5-nitroanilinium chloride (CAS no. 67827 -72 -9) was estimated to be 110 L/kg (log Koc = 2.0413) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-methoxy-5-nitroanilinium chloride has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.
Additional information
Biodegradation:
Biodegradation in water:
Predicted data for the target compound 2-methoxy-5-nitroanilinium chloride(CAS No. 67827-72-9) and supporting weight of evidence studies for its structurally similar read across substance were reviewed for the biodegradation end point which are summarized as below:
In first weight of evidence study the biodegradability of test chemical 2-methoxy-5-nitroanilinium chloride was determined by using OECD QSAR tool box v3.3 by considering five closest read across chemicals with log Kow as primary descriptor. Percent degradation of test chemical 2-methoxy-5-nitroanilinium chloride was determined to be 0.20% by considering BOD as parameter and microorganisms as inoculum in 28 days. On the basis of percent biodegradability value it can be concluded that test chemical 2-methoxy-5-nitroanilinium chloride is not readily biodegradable.
Next weight of evidence study was done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound 2-methoxy-5-nitroanilinium chloride (CAS no. 67827 -72 -9) 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 Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 2-methoxy-5-nitroanilinium chloride is expected to be not readily biodegradable.
Another experimental weight of evidence study was done from journal “The Science of the Total Environment “ 170 (1995) 43-51 by Takashi Kameya, Takeshi Murayamaa, Kohei Uranoa, Masaru Kitanob for structurally similar read across chemical 3- nitrobenzoic acid of CAS no.121-92-6 in this study the read across chemical 3- nitrobenzoic acid was tested for biodegradation at 30 mgC/l concentration by analyzing the decrease of DOC taking benzoic acid as a reference ( standard) compound using inoculum obtained from synthetic sewage at concentration of 100 mgC/l using JIS BOD5 inorganic medium for 28 days in anaerobic condition less than 30% biodegradation ratio was obtained. Then read across compound 3- nitrobenzoic acid was tested at low (3mgC/l) concentration by analyzing decrease of chromatographic peak (test material analysis) using same inoculum and medium in anaerobic condition it showed < 30% biodegradation. So it is concluded that read across item was not readily biodegradable.
Next weight of evidence study was done from journal “Applied and Environmental Microbiology”, Feb. 1989, Vol. 55, No. 2 p. 433-439 by Nigel S. Battersby and Valerie Wilson for structurally similar read across chemical in this study the Biodegradation potential of read across chemical 3-Nitrobenzoic acid (CAS no.121-92-6) was analysed under methanogenic conditions with an anaerobic digesting sludge as inoculums. The read across chemical was taken at concentration 50 mg/L in a serum bottle containing 90% nitrogen and 10 % carbon dioxide in head space to maintain anaerobic condition at temperature 35 oC then gas production was measured weekly for more than 80 days with the help of hand held pressure meter. The theoretical gas production was corrected with the blank. The read across chemical 3-nitrobenzoic acid undergoes 0 % degradation in anaerobic condition in more than 80 days. So it is concluded that this read across chemical is not readily biodegradable.
Another experimental weight of evidence study was done from authoritative database (J CHECK, 2017) in this study the Biodegradation experiment was carried out for read across chemical 4-Nitrophenol (CAS no. 100-02-7)by taking activated sludge as inoculums at 30 mg/L concentration for 14 days. Biodegradation was analyzed by using three parameters namely O2 consumption (BOD), TOC removal and test material analysis by GC. The initial concentration of read across chemical was 100 mg/L. After 14 days of incubation Percent biodegradation of read across chemical 4-Nitrophenol was observed to be < 4.3 % by O2 consumption (BOD) parameter <0.0 % by TOC removal and test material analysis by GC parameters in 14 days. Therefore it is concluded that read across chemical 4-Nitrophenol is not readily biodegradable.
Last experimental weight of evidence study was done from authoritative database (J CHECK, 2017) in this study the biodegradation experiment was carried out of read across chemical 2-Nitro-p-cresol (CAS no. 119-33-5) by taking activated sludge as inoculums at 30 mg/L concentration for 14 days. Biodegradation was analyzed by using two parameters namely BOD and HPLC. The initial concentration of read across chemical was 100 mg/L. The study design used was of standard type. After 14 days of incubation percent biodegradation of read across chemical 2-Nitro-p-cresol was observed to be 0.0 % by BOD parameter 2.0% by GC parameter. On the basis of percent degradability values it is concluded that read across chemical 2-Nitro-p-cresol is not readily biodegradable.
On the basis of results of above mentioned studies for target chemical 2-methoxy-5-nitroanilinium chloride (CAS no. 67827 -72 -9) ( from OECD QSAR tool boxv3.3 and EPI suite) and supporting weight of evidence study ( from JournalsThe Science of the Total Environment , Applied and Environmental Microbiology and J Check, 2017). It is concluded that the test chemical 2-methoxy-5-nitroanilinium chloridecan be expected to be not 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 2-methoxy-5-nitroanilinium chloride (CAS No. 67827 -72 -9). If released in to the environment, 35 % 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 2-methoxy-5-nitroanilinium chloride 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 0.135 %), indicates that test chemical 2-methoxy-5-nitroanilinium chloride is not persistent in sediment.
Biodegradation in Soil:
The half-life period of test chemical 2-methoxy-5-nitroanilinium chloride (CAS No. 67827 -72 -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, 84 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 2-methoxy-5-nitroanilinium chloride in soil is estimated to be 75.0 days (1800 hrs). Based on this half-life value of test chemical 2-methoxy-5-nitroanilinium chloride, 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:
Two different predicted data studies for target chemical 2-methoxy-5-nitroanilinium chloride (CAS No. 67827-72-9) and experimental studies for its structurally similar read across chemicals have been conducted for bioaccumulation endpoint and their results are summarized below.
The first predicted data study was done by using BCFBAF Program (v3.00) model of Estimation Program Interface( EPI suite, 2017) the estimated bio concentration factor (BCF) for 2-methoxy-5-nitroanilinium chloride (CAS No. 67827-72-9) is 3.162 L/kg wet-wt at 25 deg. c
Next predicted data study 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 2-methoxy-5-nitroanilinium chloride (CAS no.67827 -72 -9) was estimated to be 4.93 dimensionless . The predicted BCF result was based on the 5 OECD principles.
In supporting weight of evidence study the BCF value of read across chemical 2-Methoxy-5-nitroaniline (CAS no. 99-59-2) estimated was 2.7 dimensionless from authoritative database (HSDB, 2017) by using log Kow of 1.5 and regression derived equation and it is far less than 2000 criteria so it is concluded that read across chemical 2-Methoxy-5-nitroaniline is non bioaccumulative.
Last weight of evidence study was also done from same authoritative database (HSDB, 2017) in this study the BCF value of read across chemical 4-Amino-2-nitrophenol (CAS no. 119-34-6) estimated was 3.0 dimensionless by using log Kow of 0.96 and regression derived equation and it is far less than 2000 criteria so it is concluded that read across chemical 4-Amino-2-nitrophenol is non bioaccumulative.
On the basis of above results for target chemical 2-methoxy-5-nitroanilinium chloride (CAS No. 67827-72-9)(from EPI suite and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From HSDB) it can be concluded that the BCF value of test substance 2-methoxy-5-nitroanilinium chloride ranges from 3.162 to 4.93 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-methoxy-5-nitroanilinium chloride is expected to be non bioaccumulative in the food chain.
Transport and distribution:
Adsorption/desorption:
Predicted data study for target chemical 2-methoxy-5-nitroanilinium chloride (CAS no. 67827-72-9) and experimental studies for its structurally similar read across chemicals have been conducted for adsorption endpoint and their results are summarized below.
The first weight of evidence study 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 adsorption coefficient i.e KOC for test substance 2-methoxy-5-nitroanilinium chloride (CAS no. 67827-72-9) was estimated to be 110 L/kg (log Koc = 2.0413) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-methoxy-5-nitroanilinium chloride has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.
Another weight of evidence study was done from authoritative database (HSDB, 2017) for structurally similar read across chemical in this study the Koc value for read across chemical 2-Methoxy-5-nitroaniline (CAS no.99-59-6) was estimated by using a log Kow and a regression-derived equation. The estimated Koc value was 150 dimensionless and log Koc is 2.1760 this log Koc value suggests that 2-Methoxy-5-nitroaniline is expected to have low sorption to soil and sediment and therefore has moderate migration potential to ground water.
Last weight of evidence study was also done from same authoritative database (HSDB, 2017) in this study the Koc value for read across chemical 4-Amino-2-nitrophenol (CAS no.119-34-6) was estimated by using a log Kow and a regression-derived equation. The estimated Koc value was 150 dimensionless and log Koc is 1.8976 this log Koc value suggests that read across chemical 4-Amino-2-nitrophenol is expected to have low sorption to soil and sediment and therefore has moderate migration potential to ground water.
On the basis of all the studies mentioned above it can be concluded that test chemical 2-methoxy-5-nitroanilinium chloride has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.
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