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EC number: 277-288-1 | CAS number: 73138-39-3
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 v2.00
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 R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.00, Log Kow based model
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 or insert version used]. 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 'Justific ation 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™ v 4.11, KOCWIN v2.00, Log Kow based method - Type:
- Koc
- Value:
- 2 165 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 1
- Type:
- log Koc
- Value:
- 3.34 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 1
- Type:
- Koc
- Value:
- 92 710 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 2
- Type:
- log Koc
- Value:
- 4.97 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 2
- Type:
- Koc
- Value:
- 9 032 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 3
- Type:
- log Koc
- Value:
- 6.96 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 3
- Type:
- Koc
- Value:
- 16 360 000 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 4
- Type:
- log Koc
- Value:
- 10.21 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 4
- 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 v2.00
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 R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.00, MCI based method
Full reference and details of the used formulas can be found in:
Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992)
- 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 'Justific ation 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™ v 4.11, KOCWIN v2.00, MCI based method - Type:
- Koc
- Value:
- 578.2 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 1
- Type:
- log Koc
- Value:
- 2.76 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 1
- Type:
- Koc
- Value:
- 21 180 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 2
- Type:
- log Koc
- Value:
- 4.33 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 2
- Type:
- Koc
- Value:
- 1 368 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 3
- Type:
- log Koc
- Value:
- 6.14 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 3
- Type:
- Koc
- Value:
- 1 835 000 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 4
- Type:
- log Koc
- Value:
- 9.26 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 4
- Validity criteria fulfilled:
- not applicable
Referenceopen allclose all
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
Description of key information
Log Koc: 2.76 – 10.21 (QSAR: EPI Suite v4.11, MCI and log Pow - regression based models)
Key value for chemical safety assessment
Additional information
Fatty acids, coco, esters with 1,3-butanediol (CAS 73138-39-3) is a UVCB substance. Therefore 4 representative constituents (2 mono-esters and 2 di-esters) covering the boundary composition of the substance were chosen to calculate the log Koc values. Calculations were performed using two QSAR models (MCI and log Pow - regression based methods) implemented within the EPI Suite software (v4.11).
Both models predict similar log Koc values for the individual constituents. The adsorption potential of the mono-esters is mostly predicted to be moderate (2.76 to 4.33 or 3.34 to 4.97 based on the MCI and log Kow regression model, respectively) while the adsorption potential of the di-esters is high (6.14 to 9.26 or 6.96 to 10.21 based on the MCI and log Kow regression model respectively).
Not all constituents are completely within the applicability domain of the models. However, as explained in the field overall remarks and in attachments in the respective robust study summaries, the results were deemed adequate and reliable to be used in a weight of evidence approach in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2.
In conclusion the log Koc of the substance ranges between 2.76 and 10.21.
For risk assessment purposes the weighted average Koc value was calculated based on the composition of the substance and the % of each constituent in the substance. The overall (weighted average) log Koc value was 4.78 and 4.124 (Koc = 13288). This value resulted from the summation of the individual weighted log Koc values calculated for each constituent by the Log Pow regression based and MCI methods, respectively. The lowest (log Koc = 4.124) value was used as key for the calculation of PNEC sediment and soil (Equilibrium Partitioning Method) since it represents the worst case. For more details on the calculation method see the attached justification in the field “attached justification” of the respective robust study summaries for adsorption.
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