Registration Dossier
Registration Dossier
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EC number: 224-030-0 | CAS number: 4170-30-3
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption
- Remarks:
- other: (Q)SAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted (Q)SAR method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- publication
- Title:
- KOCWIN 2.00, included in EPI Suite 4.00
- Author:
- EPA's Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC)
- Year:
- 2 008
- Bibliographic source:
- U.S. Environmental Protection Agency 2000-2008 (http://www.epa.gov/oppt/exposure/pubs/episuite.htm)
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Principles of method if other than guideline:
- Model for predicting the soil-sorption coefficient (Koc) for nonpolar organics.
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Crotonaldehyde
- EC Number:
- 224-030-0
- EC Name:
- Crotonaldehyde
- Cas Number:
- 4170-30-3
- Molecular formula:
- C4H6O
- IUPAC Name:
- but-2-enal
- Details on test material:
- SMILES: O=CC=CC
log Kow value of 0.6 was used for the model.
Constituent 1
Study design
Batch equilibrium or other method
- Computational methods:
- - Adsorption coefficient per organic carbon (Koc): KOCWIN 2.00
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- Koc
- Value:
- 10.66
- Type:
- log Koc
- Value:
- 1.028
Results: HPLC method
- Details on results (HPLC method):
- Validity of model:
1. Defined endpoint: Soil sorption coefficient Koc
2. Unambiguous algorithm: Linear regression QSAR; log Koc = 0.55313 Log Kow + 0.9251 + SPfN; where SPfN is the sum of all correction factors applicable for the substance. In case of crotonaldehyde the following correction factor applied:
Miscellaneous (C=O) group (aliphatic attachment): -0.2293
3. Applicability domain: Currently, there is no universally accepted definition of a model domain. The molecular weights of the chemicals used for the regression are within the range from 32.04 to 665.02. Using this QSAR for estimating a Koc outside this range is not recommended.
4. Statistical characteristics: N = 447; Coefficient of Determination (r²) = 0.855
5. Adequacy of prediction: The molecular weight of crotonaldehyde of 70.09 is within the range recommended for the model. Therefore, a sufficient adequacy of the model for predicting the soil sorption coefficient for the test substance is given.
Applicant's summary and conclusion
- Conclusions:
- The substance crotonaldehyde was predicted to have a soil sorption coefficient (Koc) of 10.66 L/kg, corresponding to a log Koc of 1.0277.
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