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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
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
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: N-[3-(diethylamino)phenyl]acetamide
- Molecular formula: C12H18N2O
- Molecular weight: 206.287 g/mol
- Smiles notation: O=C(Nc1cccc(N(CC)CC)c1)C
- InChl: 1S/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9H,4-5H2,1-3H3,(H,13,15)
- Substance type: Organic
- Physical state:Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
68.93 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 1.8384 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(Nc(cccc1N(CC)CC)c1)C

CHEM : Acetamide, N- 3-(diethylamino)phenyl -

MOL FOR: C12 H18 N2 O1

MOL WT : 206.29

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 7.168

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.3366

Fragment Correction(s):

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

1 N-CO-C (aliphatic carbon) ............ : -1.0277

2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255

Corrected Log Koc .................................. : 1.8384

Estimated Koc: 68.93 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of N-[3-(diethylamino)phenyl]acetamide was estimated to be 68.93 L/kg (log Koc=1.8384) by means of MCI method (at 25 deg C). This Koc value indicates that the substance N-[3-(diethylamino)phenyl]acetamide has a low sorption to soil and sediment and therefore have moderate migration potential 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 N-[3-(diethylamino)phenyl] acetamide (CAS No. 6375 -46 -8). The soil adsorption coefficient i.e Koc value of N-[3-(diethylamino)phenyl]acetamide was estimated to be 68.93 L/kg (log Koc=1.8384) by means of MCI method (at 25 deg C). This Koc value indicates that the substance N-[3-(diethylamino)phenyl]acetamide has a low sorption to soil and sediment and therefore have moderate migration potential 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 N-[3-(diethylamino)phenyl] acetamide (CAS No. 6375 -46 -8). The soil adsorption coefficient i.e Koc value of N-[3-(diethylamino)phenyl]acetamide was estimated to be 68.93 L/kg (log Koc=1.8384) by means of MCI method (at 25 deg C). This Koc value indicates that the substance N-[3-(diethylamino)phenyl]acetamide has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
68.93

Additional information

Various predicted data for the target compound N-[3-(diethylamino)phenyl]acetamide (CAS No. 6375-46-8) were reviewed for the adsorption end point which are summarized as below:

 

In a prediction 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 N-[3-(diethylamino)phenyl] acetamide (CAS No. 6375 -46 -8). The soil adsorption coefficient i.e Koc value of N-[3-(diethylamino)phenyl]acetamide was estimated to be 68.93 L/kg (log Koc=1.8384) by means of MCI method (at 25 deg C). This Koc value indicates that the substance N-[3-(diethylamino)phenyl]acetamide has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance N-[3-(diethylamino)phenyl]acetamide was estimated using Adsorption Coefficient module (v12.1.0.50374) program ACD (Advanced Chemistry Development)/ I-Lab predictive module, 2017) as Koc 1.28, 1.42, 1.45, 1.65, 3.57, 21.9, 147, 375, 444, 453, 454, 452 and 432 at pH range 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10-12, 1,3 and 14 (log Koc value ranges from 0.1 ± 1.0 to 2.7 ± 1.0) respectively. This Koc value indicates that the test substance N-[3-(diethylamino)phenyl]acetamide has a moderate sorption to soil and therefore have slow migration potential to groundwater.

 

Additional soil adsorption coefficient i.e Koc value of test chemical N-[3 -(diethylamino)phenyl] acetamide (CAS No. 6375 -46 -8) was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of N-[3-(diethylamino)phenyl]acetamide was estimated to be 1.34, 1.38, 1.56, 3.38, 20.7, 139, 355, 421, 429 and 430 at pH 1, 2, 3, 4, 5, 6, 7, 8, 9 and 10, respectively (log Koc values ranges from 0.127 to 2.633) (at 25 deg C). This Koc value indicates that the substance N-[3-(diethylamino)phenyl]acetamide has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

From CompTox Chemistry Dashboard (2017) 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-[3-(diethylamino)phenyl] acetamide (CAS no. 6375 -46 -8) was estimated to be 177 L/kg (log Koc = 2.247) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance N-[3-(diethylamino)phenyl]acetamide has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

On the basis of above overall results for target chemicalN-[3-(diethylamino)phenyl]acetamide(from EPI suite, ACD labs,SciFinder database and CompTox Chemistry Dashboard, 2017), it can be concluded that the Koc value of test substanceN-[3-(diethylamino)phenyl]acetamide ranges from 1.28 - 454 indicating that the test chemical N-[3-(diethylamino)phenyl]acetamide has a low to moderate sorption to soil and sediment and therefore have moderate to slow migration potential to ground water.

 

[LogKoc: 1.8384]