Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

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
Guideline:
other: Modelling 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 (as cited in study report): 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride
- Molecular formula (if other than submission substance): C7H9ClN2O3
- Molecular weight (if other than submission substance): 204.612 g/mol
- Smiles notation (if other than submission substance): N1(C(C(=O)N(CC1)CC)=O)C(=O)Cl
- InChI: 1S/C7H9ClN2O3/c1-2-9-3-4-10(7(8)13)6(12)5(9)11/h2-4H2,1H3
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
10 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=1(estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : N1(C(=O)CL)C(=O)C(=O)N(CC)CC1

CHEM :

MOL FOR: C7 H9 CL1 N2 O3

MOL WT : 204.61

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 6.075

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.7665

Fragment Correction(s):

3 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.6382

2 Misc (C=O) Group (aliphatic attach).... : -3.2093

Corrected Log Koc .................................. : -0.0811

Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000

Estimated Koc: 10 L/kg

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride was estimated using KOCWIN model (v2.00) of EPI suite as Koc 10 L/kg (log Koc = 1) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride has a Negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride was estimated using KOCWIN model (v2.00) of EPI suite as Koc 10 L/kg (log Koc = 1)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride has a Negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride was estimated using KOCWIN model (v2.00) of EPI suite as Koc 10 L/kg (log Koc = 1)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride has a Negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
10

Additional information

Three different studies from validated prediction databases for adsorption endpoint of target chemical 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (Cas no. 59703-00-3) are summarized as followes:

 

First prediction done using EPI suite KOCWIN Program (v2.00) indicate the Soil Adsorption Coefficient i.e Koc value of 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride was estimated as Koc 10 L/kg (log Koc = 1) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride has negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

 

Further, Chemspider - ACD/PhysChem Suite prediction model indicate the soil adsorption coefficient i.e Koc value of test substance 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride was estimated to be 10.23 (log koc-1) at pH 5.5 and pH 7.4 and temp.25 deg.C Koc values at different pH indicates that the substance 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride has Negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

 

Whereas Scifinder database indicate the soil adsorption coefficient i.e Koc value of test substance 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride was estimated to be 20.1 (Log koc-1.30) at pH 1-10 and temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride has Negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

 

All predicted values for adsorption is in the range of log Koc 1-1.30 (L/kg or dimensionless) which gives common conclusion as target chemical 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride (Cas no. 59703-00-3) has high mobility in soil/sediment compartment.

[LogKoc: 1.0]