Registration Dossier
Registration Dossier
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EC number: 205-528-7 | CAS number: 142-22-3
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 6 JUL 2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EpiSuite v4.1, OECD QSAR Toolbox v4.4
2. MODEL (incl. version number)
KOCWIN v2.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C=CCOC(=O)OCCOCCOC(=O)OCC=C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF
5. APPLICABILITY DOMAIN
please refer to attached QPRF
Data source
Referenceopen allclose all
- Reference Type:
- other: QSAR software
- Title:
- Unnamed
- Year:
- 2 020
- Reference Type:
- other: software calculation
- Title:
- US EPA . Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 . United States Environmental Protection Agency, Washington, DC, USA ; KOCWIN™ Version 2.01
- Author:
- U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
- Year:
- 2 012
- Bibliographic source:
- https://www.epa.gov/tsca-screening-tools/download-epi-suitetm-estimation-program-interface-v411
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSAR R.6, May 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version:
EpiSuite v4.1, OECD QSAR Toolbox v4.4
- Model(s) used: KOCWIN v2.01
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - GLP compliance:
- no
- Remarks:
- not applicable
- Type of method:
- other: calculation
- Media:
- soil
Test material
- Reference substance name:
- Diallyl 2,2'-oxydiethyl dicarbonate
- EC Number:
- 205-528-7
- EC Name:
- Diallyl 2,2'-oxydiethyl dicarbonate
- Cas Number:
- 142-22-3
- Molecular formula:
- C12H18O7
- IUPAC Name:
- 3-({[2-(2-{[(prop-2-en-1-yloxy)carbonyl]oxy}ethoxy)ethoxy]carbonyl}oxy)prop-1-ene
Constituent 1
- Specific details on test material used for the study:
- C=CCOC(=O)OCCOCCOC(=O)OCC=C
- Radiolabelling:
- not specified
Study design
Batch equilibrium or other method
- Analytical monitoring:
- not required
- Computational methods:
- The organic-normalized sorption coefficient for soil (soil adsorption, Koc) of Diallyl-2,2`-oxydiethyl dicarbonate was determined by calculation. This calculation was performed by the computer program from US-EPA (EPIWIN software KOCWIN v2.01).
This tool uses two different models: the Salbjic molecular connectivity (MCI) method with improved correction factors and therefore taken into account more seriously as well as the traditional method which is based on the logarithmic octanol-water partition coefficient, logKow.
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- Koc
- Value:
- 16.9 L/kg
- Remarks on result:
- other: logKow method
- Key result
- Type:
- Koc
- Value:
- 20.69 L/kg
- Remarks on result:
- other: MCI method
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- For the substance Diallyl-2,2`-oxydiethyl dicarbonate a Koc of 20.69 L/kg was predicted by QSAR.
- Executive summary:
The organic-normalized sorption coefficient for soil (soil adsorption, Koc) of Diallyl-2,2`-oxydiethyl dicarbonate was determined by calculation. This calculation was performed by the computer program from US-EPA (EPIWIN software KOCWIN v2.01).
This tool uses two different models: the Salbjic molecular connectivity (MCI) method with improved correction factors and therefore taken into account more seriously as well as the traditional method which is based on the logarithmic octanol-water partition coefficient, logKow.
For the substance Diallyl-2,2`-oxydiethyl dicarbonate the traditional method gives a Kocof 16.9 L/kg; whereby the MCI method resulted in a value of 20.69 L/kg. The result of the MCI method is taken as key result due to the fact, that it includes improved correction factors.
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