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EC number: 229-100-4 | CAS number: 6410-30-6
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 N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide (CAS No. 6410 -30 -6). The soil adsorption coefficient i.e Koc value of N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide was estimated to be 310100 L/kg (log Koc=5.4915) by means of MCI method (at 25 deg C). This Koc value indicates that the substance N-(4 -chlorophenyl)-3 -hydroxy-4-[(E)-2-(2-methyl-5-nitrophenyl)diazen-1-yl]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 N-(4-chlorophenyl)-3-hydroxy-4-[(E)-2-(2-methyl-5-nitrophenyl)diazen-1-yl]naphthalene-2-carboxamide (CAS No. 6410-30-6) 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 N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide (CAS No. 6410 -30 -6). The soil adsorption coefficient i.e Koc value of N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide was estimated to be 310100 L/kg (log Koc=5.4915) by means of MCI method (at 25 deg C).
The Soil Adsorption Coefficient i.e Koc value of test substance N-(4-chlorophenyl)-3-hydroxy-4-[(E)-2-(2-methyl-5-nitrophenyl)diazen-1-yl]naphthalene-2-carboxamide (CAS no. 6410 -30 -6) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 124037, 194772, 206578, 207838, 207965, 207978, 207979, 207976, 207945, 207635, 204585, 178367, 77843, 11097 and 938 at pH range 0-14 respectively (log Koc value ranges from 3.0 ± 1.0 to 5.3 ± 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 N-(4 -chlorophenyl)-3 -hydroxy-4-[(E)-2-(2-methyl-5-nitrophenyl)diazen-1-yl]naphthalene-2-carboxamide (CAS no. 6410 -30 -6) was estimated. The adsorption coefficient (Koc) value of test substance N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene -2 -carboxamide was estimated to be 82110.59 (log Koc = 4.914) at pH 5.5 and 82107.34 (log Koc = 4.914) at pH 7.4, respectively.
Additional soil adsorption coefficient i.e Koc value of test chemicalN-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide (CAS No. 6410 -30 -6)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide was estimated to be 90600, 94100, 94400, 94500, 94400, 94100 and 90900, at pH 1, 2, 3, 4 -7, 8, 9 and 10, respectively (log Koc value ranges from 4.957 to 4.975) (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 N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naph thalene-2 -carboxamide was estimated to be 88200 L/kg (log Koc = 4.945).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)diazenyl]-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 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 chemical N-(4-chlorophenyl)-3-hydroxy-4-[(E)-2-(2-methyl-5-nitrophenyl)diazen-1-yl]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 substance N-(4-chlorophenyl)-3-hydroxy-4-[(E)-2-(2-methyl-5-nitrophenyl)diazen-1-yl]naphthalene-2-carboxamide ranges from 938–310100 indicating that the test chemical N-(4-chlorophenyl)-3-hydroxy-4-[(E)-2-(2-methyl-5-nitrophenyl)diazen-1-yl]naphthalene-2-carboxamide has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
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