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EC number: 229-313-2 | CAS number: 6471-49-4
Endpoint summary
Administrative data
Description of key information
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 3 -hydroxy-4 -[(E)-2 -(2 -methoxy-5 -nitrophenyl)diazen-1 -yl]-N-(3 -nitrophenyl)naphthalene-2 -carboxamide (CAS No. 6471 -49 -4). The soil adsorption coefficient i.e Koc value of 3 -hydroxy-4 -[(E)-2 -(2 -methoxy-5 -nitrophenyl)diazen-1 -yl]-N-(3 -nitrophenyl)naphthalene-2-carboxamide was estimated to be 119900 L/kg (log Koc=5.0787) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-hydroxy-4-[(E)-2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(3-nitrophenyl)naphthalene-2-carboxamide has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Additional information
Adsorption / desorption
Various predicted data for the target compound 3-hydroxy-4-[(E)-2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(3-nitrophenyl)naphthalene-2-carboxamide (CAS No. 6471-49-4) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:
In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3 -hydroxy-4 -[(E)-2 -(2 -methoxy-5 -nitrophenyl)diazen-1 -yl]-N-(3 -nitrophenyl)naphthalene-2 -carboxamide (CAS No. 6471 -49 -4). The soil adsorption coefficient i.e Koc value of 3 -hydroxy-4 -[(E)-2 -(2 -methoxy-5 -nitrophenyl)diazen-1 -yl]-N-(3 -nitrophenyl)naphthalene-2-carboxamide was estimated to be 119900 L/kg (log Koc=5.0787) by means of MCI method (at 25 deg C).
The Soil Adsorption Coefficient i.e Koc value of test substance 3-hydroxy-4-[(E)-2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(3-nitrophenyl)naphthalene-2-carboxamide was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 208899, 222491, 223948, 224095, 224109, 224111, 224107, 224067, 223671, 219790, 187277, 75359, 10500 and 993 at pH range 0, 1, 2, 3, 4, 5-6, 7, 8, 9, 10, 11, 12, 13 and 14 respectively (logKoc value ranges from 3.0 ± 1.0 to 5.4 ± 1.0)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).
In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 3-hydroxy-4-[(E)-2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(3-nitrophenyl)naphthalene-2-carboxamide (CAS no. 6471 -49 -4) was estimated. The adsorption coefficient (Koc) value of test substance 3 -hydroxy-4 -[(E)-2 -(2 -methoxy-5 -nitrophenyl)diazen-1 -yl]-N-(3 -nitrophenyl)naphthalene-2 -carboxamide was estimated to be 53494.91 (Log Koc = 4.728) at pH 5.5 and 53492.33 (Log Koc = 4.728) at pH 7.4, respectively.
Additional soil adsorption coefficient i.e Koc value of test chemical3 -hydroxy-4 -[(E)-2 -(2 -methoxy-5 -nitrophenyl) diazen-1 -yl]-N-(3 -nitrophenyl)naphthalene-2 -carboxamide (CAS No. 6471 -49 -4)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 3 -hydroxy-4 -[(E)-2 -(2 -methoxy-5 -nitrophenyl)diazen-1 -yl]-N-(3 -nitrophenyl)naphthalene-2 -carboxamide was estimated to be 84300, 84600, 84700, 84600, 84300, 81000 at pH range 1, 2, 3-7, 8, 9 and 10 (at 25 deg C).
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 3 -hydroxy-4 -[(E)-2 -(2 -methoxy-5 -nitrophenyl)diazen-1 -yl]-N-(3 -nitrophenyl)naphthalene-2 -carboxamide was estimated to be 236000 L/kg (log Koc = 5.372).The predicted KOC result based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1-(4-Methyl-2-nitrophenylazo)-2-naphthol (CAS no. 2425-85-6), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 1-(4-Methyl-2-nitrophenylazo)-2-naphthol. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance 1 -(4 -Methyl-2 -nitrophenylazo)-2 –naphthol was estimated to be 130000 (Log Koc = 5.113).
For the read across chemical 1-[(2-chloro-4-nitrophenyl)azo]-2-naphthol (CAS no. 2814-77-9),adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 1-[(2-chloro-4-nitrophenyl)diazenyl]-2-naphthol (HSDB, 2017). 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 1 -[(2 -chloro-4 -nitrophenyl)diazenyl]-2 -naphthol was estimated to be 230000 (Log Koc = 5.361).
On the basis of above overall results for target chemical3-hydroxy-4-[(E)-2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(3-nitrophenyl)naphthalene-2-carboxamide(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance3-hydroxy-4-[(E)-2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(3-nitrophenyl)naphthalene-2-carboxamideranges from53492.33–224111indicating that the test chemical3-hydroxy-4-[(E)-2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(3-nitrophenyl)naphthalene-2-carboxamidehas a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
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