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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 4-(Diethylamino)azobenzene (CAS No. 2481 -94 -9). The soil adsorption coefficient i.e Koc value of 4-(Diethylamino)azobenzene was estimated to be 7380 L/kg (log Koc=3.8680)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-(Diethylamino)azobenzene has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Additional information

Adsorption/desorption

Various predicted data for the target compound 4-(Diethylamino)azobenzene (CAS No. 2481-94-9) 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 the KOCWIN 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 4-(Diethylamino)azobenzene (CAS No. 2481 -94 -9). The soil adsorption coefficient i.e Koc value of 4-(Diethylamino)azobenzene was estimated to be 7380 L/kg (log Koc=3.8680)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-(Diethylamino)azobenzene has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance 4-(Diethylamino)azobenzene was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 82.2, 163, 941, 6558, 18449, 22575, 23091, 23144 and 23150 at pH range 0, 1, 2, 3, 4, 5, 6, 7 and 8-14, respectively (log Koc ranges from 1.9 ± 1.0 to 4.4 ± 1.0) at pH range 0-14 respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the substance 4-(Diethylamino)azobenzene has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 4-(Diethylamino)azobenzene (CAS no. 2481 -94 -9) was estimated. The adsorption coefficient (Koc) value of test substance 4-(Diethylamino)azobenzene was estimated to be 10958.80 (Log Koc = 4.039) at pH 5.5 and 11046.07 (Log Koc = 4.04) at pH 7.4, respectively. This Koc value indicates that the substance 4-(Diethylamino)azobenzene has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemical 4 -(Diethylamino)azo benzene (CAS No. 2481 -94 -9)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 4-(Diethylamino)azobenzene was estimated to be 175, 1010, 7050, 19800, 24300, 24800 and 24900 at pH range 1, 2, 3, 4, 5, 6 and 7-10, respectively (log Koc value ranges from 2.243 to 4.396) (at 25 deg C). This Koc value indicates that the substance 4-(Diethylamino)azobenzene has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

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 4-(Diethylamino)azobenzene was estimated to be 2140 L/kg (log Koc = 3.33).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 4-(Diethylamino)azobenzene has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 4-Dimethylaminoazobenzene (CAS no. 60-11-7), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 4 -Dimethylaminoazobenzene. The adsorption coefficient (Koc) value was calculated using an estimated logKow of 4.58. The adsorption coefficient (Koc) value of read across substance 4 -Dimethylaminoazobenzene was estimated to be 7390 (Log Koc = 3.868). This Koc value indicates that the substance 4 -Dimethylaminoazobenzene has a strong sorption tosoil and sediment and therefore have negligible to slow migration potential to ground water.

 

On the basis of above overall results for target chemical4-(Diethylamino)azobenzene(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 substance4-(Diethylamino)azobenzene ranges from 82.2–24900 indicating that the test chemical 4-(Diethylamino)azobenzene has a moderate to strong sorption to soil and sediment and therefore have slow to negligible migration potential to ground water.

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