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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

1-(3-aminophenyl)urea (CAS No. 25711 -72 -2). The soil adsorption coefficient i.e Koc value of 1-(3-aminophenyl)urea was estimated to be 17.87 L/kg (log Koc= 1.2521) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1-(3-aminophenyl)urea has a negligible sorption to soil and sediment and therefore have rapid migration to ground water.

Additional information

Adsorption/desorption

Various predicted data for the target compound 1-(3-aminophenyl)urea(CAS No. 25711-72-2) were reviewed for the adsorption end point which are summarized as below:

 

Using the KOCWIN Program (v2.00) of Estimation Programs Interface (EPI Suite, 2017) the soil adsorption coefficient i.e Koc value of test chemical 1-(3-aminophenyl)urea (CAS No. 25711 -72 -2) was predicted. The soil adsorption coefficient i.e Koc value of 1-(3-aminophenyl)urea was estimated to be 17.87 L/kg (log Koc= 1.2521) by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance 1-(3-aminophenyl)urea was estimated using Adsorption Coefficient module (v12.1.0.50374) program at pH 0-3, 4, 5, 6, 7-10, 11, 12, 13 and 14 as Koc approx. 1, 3.96, 12.3, 15.6, 16.1, 16.0, 15.0, 9.19 and 2.00, respectively (Log Koc ranges from 0.3 ± 1.0 to 1.2 ± 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 1-(3-aminophenyl)urea (CAS no. 25711 -72 -2) was estimated to be 20.76 (log Koc = 1.317) and 22.76 (log Koc = 1.357) at pH 5.5 and 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical 1 -(3 -aminophenyl)urea (CAS No. 25711 -72 -2) was estimated using the SciFinder database (American Chemical Society (ACS), 2017). The soil adsorption coefficient i.e Koc value of 1 -(3 -aminophenyl)urea was estimated to be 1.0, 4.55, 14.1, 17.9, 18.4 and 18.5 at pH 1 -3, 4, 5, 6, 7 and 8 -10 (at 25 deg C), respectively.

 

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 1 -(3 -aminophenyl) urea was estimated to be 31.9 L/kg (log Koc = 1.503) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 1-(3-aminophenyl)urea is mobile in soil.

 

On the basis of above results for target chemical 1-(3-aminophenyl)urea (from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substance 1-(3-aminophenyl)urea ranges from 1 – 31.9 indicating that the test chemical has a negligible sorption to soil and sediment and therefore have a rapid migration potential to groundwater.