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EC number: 201-346-7 | CAS number: 81-39-0
Endpoint summary
Administrative data
Description of key information
Stability:
Hydrolysis:
The half life of hydrolysis of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS no. 81 -39 -0) was estimted by using OECD QSAR tool box v3.3 by considering five closest read across chemicals with log Kow as primary descriptor. The half life of hydrolysis of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione was determined to be 132.885 days. On the basis of half life value it can be concluded that this test chemical is not hydrolysable.
Biodegradation:
Biodegradation in water: screening tests
Biodegradability of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS no. 81 -39 -0) was estimated by uisng OECD QSAR tool box v3.3 by considering nine closest read across chemicals with log Kow as primary descriptor. The test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione undergoes 2.677 % biodegradation by considering BOD as parameter and microorganisms as inoculum in 28 days. On the basis of percent degradability value it can be concluded that this test chemical is not 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 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS no.81 -39 -0) . If released in to the environment, 10.9 % 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 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is high whereas the half-life period of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione in sediment is estimated to be 541.66 days (8100 hrs). Based on this half life value it concluded that this test chemical in not persistent in sediment as well.
Biodegradation in soil:
The half-life period of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione(CAS no.81 -39 -0) 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, 74.4 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione in soil is estimated to be 120 days (2800 hrs). Based on this half-life value of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione , 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/sediment:
Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS No. 81-39-0) is 113.4 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione is non bioaccumulative in food chain.
Transport and distribution:
Adsorption/desorption:
The adsorption coefficient Koc in soil and in sewage sludge 3-methyl-6-(p-toluidino)-3H-dibenz[f,ij]isoquinoline-2,7-dione (CAS No. 81-39-0) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to structural similarity of the test substance and calibration graph was prepared. The reference substances were Phenol, 4 methyl aniline, Nitrobenzene, Toluene, Xylene and Direct red 81 having Kocvalue ranging from 1.32 to 3.43. The Log Kocvalue was observed to be 3.266 ± 0.001at 25°C. On the basis of this log Koc value it is concluded that test chemical
3-methyl-6-(p-toluidino)-3H-dibenz[f,ij]isoquinoline-2,7-dione has moderate sorption to soil and sediment and therefore has slow migration potential to ground water.
Additional information
Stability:
Hydrolysis:
The half life of hydrolysis of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS no. 81 -39 -0) was estimted by using OECD QSAR tool box v3.3 by considering five closest read across chemicals with log Kow as primary descriptor. The half life of hydrolysis of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione was determined to be 132.885 days. On the basis of half life value it can be concluded that this test chemical is not hydrolysable.
Biodegradation:
Biodegradation in water: screening tests
Predicted data studies for target chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS no. 81 -39 -0) and experimental studies for its read across chemicals have been conducted and their results are summarized below to determined biodegradability of test chemical by applying weight of evidence approach.
In first weight of evidence study the biodegradability of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS no. 81 -39 -0) was estimated by uisng OECD QSAR tool box v3.3 by considering nine closest read across chemicals with log Kow as primary descriptor. The test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione undergoes 2.677 % biodegradation by considering BOD as parameter and microorganisms as inoculum in 28 days. On the basis of percent degradability value it can be concluded that this test chemical 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 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione(CAS no.81 -39 -0) 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 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione is expected to be readily biodegradable.
The supporting weight of evidence study for done for structurally similar read across chemical disodium 2,2'-[(9,10-dioxo-9,10-dihydroanthracene-1,4-diyl)diimino]bis(5-methylbenzenesulfonate) (CAS no.4403-90-1) from authoritative database (HSDB, 2017) in this study the read across chemical showed 0.0% biodegradation by considering theoretical BOD as parameter in 5 days, in aerobic condition and by taking sewage sludge as inoculums. So it is concluded that read across chemical disodium 2,2'-[(9,10-dioxo-9,10-dihydroanthracene-1,4-diyl)diimino]bis(5-methylbenzenesulfonate) is not readily biodegradable.
Next supporting weight of evidence study was also done from same source as mentioned in above supporting Study (HSDB, 2017) in this study the biodegradation of read across chemical 2-cyclohexylsulfanylisoindole-1,3-dione (CAS no.17796-82-6) was determined to be 3.4 % by theoretical CO2 evolution parameter for 32 days by shake flask test. On the basis of percent degradability value it is concluded that read across chemical 2-cyclohexylsulfanylisoindole-1,3-dione is not readily biodegradable.
On the basis of above results for target chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS no. 81 -39 -0) from ( EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across substances (from authoritative database) the target chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione can be expected to be not 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 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS no.81 -39 -0) . If released in to the environment, 10.9 % 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 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is high whereas the half-life period of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione in sediment is estimated to be 541.66 days (8100 hrs). Based on this half life value it concluded that this test chemical in not persistent in sediment as well.
Biodegradation in soil:
The half-life period of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione(CAS no.81 -39 -0) 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, 74.4 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione in soil is estimated to be 120 days (2800 hrs). Based on this half-life value of test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione , 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/sediment:
Various predicted data for the target chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS No. 81-39-0)were reviewed for the bioaccumulation end point which are summarized as below:
First weight of evidence study was done by using BCFBAF Program (v3.00) model of Estimation Program Interfcae (EPI suite, 2017) the estimated bio concentration factor (BCF) for 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS No. 81-39-0) is 113.4 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000.
Second weight of evidence study was done by using Bio-concentration Factor (v12.1.0.50374) module of(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module in this study the Bio-concentration Factor at range pH 4-14 of the chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS no.81 -39 -0) estimated to be 36.8 dimensionless.
Third weight of evidence study was done by using Scifinder database of(American Chemical Society (ACS), 2017 in this studythe Bioconcentration factor (BCF) of test substance 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione at pH 4-10 and temperature 25 °C was estimated to be 275.0 dimensionless. This BCF value at pH 1-10 and temperature 25 °C suggests that the test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione is non bioaccumulative in aquatic organisms.
Fourth weight of evidence study was done by using by Chemspider- ACD/PhysChem Suite ofof Royal Society of Chemistry ( RCS, 2017) in this studythe Bioconcentration factor (BCF) of test substance 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dioneat pH 5.5 and pH 7.4 was estimated to be 337.5 dimensionless. This BCF value suggests that the test chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione is non bioaccumulative in aquatic organisms.
Last 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 bioaccumulation i.e BCF for test substance 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS no.81 -39 -0) was estimated to be 105 dimensionless . The predicted BCF result was based on the 5 OECD principles.
On the basis of above results for target chemical 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione (CAS No. 81-39-0) (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 3-methyl-6-[(4-methylphenyl)amino]-3H-naphtho[1,2,3-de]quinoline-2,7-dione ranges from 105.0 to 337.5 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the target chemical is not expected to bioaccumulate in the food chain.
Transport and distribution:
Adsorption/desorption:
Experimental study and supporting predicted data studies have been conducted for target chemical 3-methyl-6-(p-toluidino)-3H-dibenz[f,ij]isoquinoline-2,7-dione (CAS No. 81-39-0) and their results are summarized below for adsorption endpoint.
In the experimental study the adsorption coefficient ( Koc )in soil and in sewage sludge of target chemical 3-methyl-6-(p-toluidino)-3H-dibenz[f,ij]isoquinoline-2,7-dione (CAS No. 81-39-0) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to structural similarity of the test substance and calibration graph was prepared. The reference substances were Phenol, 4 methyl aniline, Nitrobenzene, Toluene, Xylene and Direct red 81 having Koc value ranging from 1.32 to 3.43. The Log Kocvalue was observed to be 3.266 ± 0.001at 25°C. On the basis of this log Koc value it is concluded that test chemical 3-methyl-6-(p-toluidino)-3H-dibenz[f,ij]isoquinoline-2,7-dione has moderate sorption to soil and sediment and therefore has slow migration potential to ground water.
Next study was done from Chemspider - ACD/Phys Chem Suite computational model of Royal Society of chemistry (RCS, 2017) in this study the adsorption coefficient i.e Koc values for the test chemical 3-methyl-6-(p-toluidino)-3H-dibenz[f,ij]isoquinoline-2,7-dione at pH = 5.4 was estimated to be 2247.89 (log Koc=3.351)and at pH = 7.4 was estimated to be 2247.81 (log Koc=3.3517)respectively.
Above both predicted Koc values indicate that the test substance 3-methyl-6-(p-toluidino)-3H-dibenz[f,ij]isoquinoline-2,7-dione have tendency to moderate sorption to soil and sediment.
Last study was done From SciFinder, Advanced Chemistry Development (ACD/Labs) Software V11.02 computational model in this study adsorption coefficient ( Log Koc) value of 3-methyl-6-(p-toluidino)-3H-dibenz[f,ij]isoquinoline-2,7-dione is estimated to be Koc=1470 (log Koc-3.167)at pH: 1, Koc= 1880 (log Koc- 3.274)at pH: 2, Koc= 1930 (log Koc- 3.2855)at pH: 3 and Koc= 1940 (log Koc- 3.2878)at pH: 4 to 10 respectively at 25 deg C, all these log Koc values at different pH indicating that test substance has a Moderate sorption to soil and sediment.
On the basis of above results for target chemical 3-methyl-6-(p-toluidino)-3H-dibenz[f,ij]isoquinoline-2,7-dione (CAS No. 81-39-0)(from UERL, Scifinder database and Chemspider, 2017) it can be concluded that the log Koc value of test substance ranges from 3.266 to 3.3517 indicating that the chemical has moderate sorption to soil and sediment and therefore has slow migration potential to ground water.
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