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Reference
Endpoint:
adsorption / desorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material: 1-(3-aminophenyl)urea
- Molecular formula: C7 H9 N3 O
- Molecular weight: 151.168 g/mol
- Smiles notation: O=C(Nc1cccc(N)c1)N
- InChl: 1S/C7H9N3O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
17.87 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 1.2521 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(Nc1cccc(N)c1)N

CHEM :

MOL FOR: C7 H9 N3 O1

MOL WT : 151.17

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 5.182

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.3009

Fragment Correction(s):

2 Nitrogen to non-fused aromatic ring ... : -1.0450

1 Urea (N-CO-N) ....................... : -1.0038

Corrected Log Koc .................................. : 1.2521

Estimated Koc: 17.87 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
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.
Executive summary:

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.

Description of key information

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.

Key value for chemical safety assessment

Koc at 20 °C:
17.87

Additional information

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.

 

[LogKoc: 1.2521]