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EC number: 257-848-1 | CAS number: 52320-66-8
Endpoint summary
Administrative data
Description of key information
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 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl) diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide (CAS No. 52320 -66 -8). The bioconcentration factor (BCF) of 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide was estimated to be 10 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3-oxobutanamide is not expected to bioaccumulate in the food chain.
Additional information
Bioaccumulation: aquatic / sediment
Various predicted data for the target compound 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No. 52320-66-8) and supporting weight of evidence study for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In aprediction done using the BCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide (CAS No. 52320 -66 -8). The bioconcentration factor (BCF) of 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide was estimated to be 10 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3-oxobutanamide is not expected to bioaccumulate in the food chain.
In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBio-concentration Factor (BCF) of the test substance 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS no. 52320 -66 -8) was estimated to be 8897, 11660, 12007, 11778, 9645, 3446, 496, 86.8, 44.2, 40.0, 39.5, 39.3 and 38.1 at pH range 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10-12, 13 and 14, respectively. This value (86.8 at pH 7.0) indicates that the test substance 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide was considered to be non-accumulative in aquatic organisms.
Bioconcentration Factor (BCF) of test chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide was estimated to be 489.98 at pH 5.5 and 4.10 at pH 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide is not expected to bioaccumulate in the food chain.
Another predicted data was estimated using Scifinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide (CAS No. 52320 -66 -8). The bioconcentration factor (BCF) of 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide was estimated to be 3290, 3400, 3410, 3350, 2860, 1170, 178, 28.4, 12.6 and 11.0 (at 25 deg C) at pH range 1, 2, 3, 4, 5, 6, 7, 8, 9 and 10, respectively which does not exceed the bio concentration threshold of 2000 at pH 7.0, indicating that the chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide is not expected to bioaccumulate in the food chain.
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-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide was estimated to be 52.9 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2 -[(E)-2 -(4 -chloro-2 -nitrophenyl)diazen-1 -yl]-N-(4 -ethoxyphenyl)-3 -oxobutanamide is non-bioaccumulative in nature.
In a supporting weight of evidence study from authoritative database (J-CHECK & HSDB, 2017 and EnviChem, 2014) and secondary source (OECD SIDS, 2003) for the read across chemical 2,2'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(3-oxo-N-phenylbutanamide) (CAS no. 6358-85-6), bioaccumulation experiment was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of 2,2'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(3-oxo-N-phenylbutanamide) (CAS no. 6358-85-6).The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study were 0.1mg/l and 0.01 mg/l, respectively. Test chemical solution was prepared in HCO-40 or crystal sugar. Analytical method involve therecovery ratio:Test water : 1st concentration area : 94.2 %, 2nd concentration area : 100 %, Fish : 80.7 %, - Limit of detection : Fish : 0.0186 ppm. Range finding study involve the TLm (48 hr) ≥ 420 mg/l (w/v) on Rice fish (Oryzias latipes). Lipid content of the test organism was determined to be 2.8%. The bioconcentration factor (BCF value) of substance 2,2'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(3-oxo-N-phenylbutanamide) on Cyprinus carpio was determined to be in the range of 0.38 – 3.2 L/Kg at a conc. of 0.1 mg/l and 2.4 – 5.4 L/Kg at a conc. of 0.01 mg/l, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2,2'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(3-oxo-N-phenylbutanamide) is not expected to bioaccumulate in the food chain.
On the basis of above results for target chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard, 2017) and for its read across substance (from authoritative database and secondary source), it can be concluded that the BCF value of test substance 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide ranges from 4.10 – 178 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide is not expected to bioaccumulate in the food chain.
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