Registration Dossier
Registration Dossier
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EC number: 205-550-7 | CAS number: 142-62-1
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOCWIN v2.01, Log Kow based model.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs and grouping of chemicals (R.6)
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.01
Full reference and details of the used formulas can be found in:
1. Doucette, W.J. 2000. Soil and sediment sorption coefficients. In: Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.): Lewis Publishers (ISBN 1-56670-456-1).
2. US EPA. 2012. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'.
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'. - GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Details on test conditions:
- BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v4.11, KOCWIN v2.01, Log Kow based method
- Result based on measured log Kow of: 1.92. - Type:
- Koc
- Value:
- 16.51 L/kg
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 1.22 dimensionless
- Temp.:
- 25 °C
- Endpoint:
- adsorption / desorption: screening
- Data waiving:
- other justification
- Justification for data waiving:
- the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter
Referenceopen allclose all
For detailed information on the results please refer to the attached report.
Description of key information
LogKoc values increase with increasing chain length indicated by estimated Koc values ranging from 1.02 for azelaic acid (C9) up to 5.64 for docosanoic acid (C22).
Key value for chemical safety assessment
- Koc at 20 °C:
- 16.51
Additional information
Koc values were calculated with the US EPA EPI suite interface using QSAR/QSPR predictions (KOCWIN v. 2.00, log Kow method) with input of log Kow-values.The estimated Koc values increase with increasing chain length and decreasing water solubility indicated by Koc values ranging from 10.57 for azelaic acid (C9) to 129,000 for docosanoic acid (C22). According to the Guidance Document Chapter R.7a, substances with Koc values below 500–1,000 L/kg are generally unlikely to adsorb to sediment. Thus, remarkable adsorption potential is predicted for fatty acids starting at a chain length of 12 and higher.
Substance |
log Koc |
Koc (L/kg) |
142-62-1, C6 |
1.22 |
16.51 |
124-07-2, C8 |
1.84 |
69.63 |
123-99-9, C9 |
1.02 |
10.57 |
334-48-5, C10 |
2.42 |
261.8 |
143-07-7, C12 |
2.70 |
501.3 |
544-63-8, C14 |
3.54 |
3,430 |
57-10-3, C16 |
4.12 |
13,230 |
57-11-4, C18 |
4.71 |
51,050 |
112-80-1, C18' |
4.38 |
24,080 |
60-33-3, C18'' |
4.06 |
11,360 |
463-40-1, C18'' conj. |
3.73 |
5,357 |
112-85-6, C22 |
5.64 |
433,800 |
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