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EC number: 273-086-2 | CAS number: 68937-75-7
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
ChemProp(TM) Main Module 6.4, Helmholtz Centre for Environmental Research - UFZ Department for Ecological chemistry, Public OSIRIS Edition, EU Integrated Project
2. MODEL (incl. version number)
Franco, Fu & Trapp (Partitioning, soil soprtion coefficient, Koc), ionizable substances, acids
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
- Version / remarks:
- REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: ChemProp v6.4
- Model(s) used: Franco, Fu, Trapp, 2009, Koc calculation for ionizable substances (acid)
Full reference and details of the used formulas can be found in:
1. Franco A, Fu W, Trapp S 2009. Influence of soil pH on the sorption of ionizable chemicals: Modeling advances. Environ. Toxicol. Chem. 28: 458-464.
2. Franco A, Trapp S 2008. Estimation of the soil-water partition coefficient normalized to organic carbon for ionizable organic chemicals. Environ. Toxicol. Chem. 27: 1995-2004.
- 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:
- Media:
- soil
- Details on test conditions:
- BASIS FOR CALCULATION OF Koc:
- Estimation software: ChemProp v6.4, Franco,Fu and Trapp model for acids
- Log Kow: 3.05
- pKa: 5.3
- pH: 7 - Type:
- Koc
- Value:
- 111.6 L/kg
- pH:
- 7
- % Org. carbon:
- 5
- Remarks on result:
- other: from eq. 2
- Type:
- log Koc
- Value:
- 2.05 dimensionless
- pH:
- 7
- % Org. carbon:
- 5
- Remarks on result:
- other: from eq. 2
- 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: EPISuite 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: EPISuite v 4.11, KOCWIN v2.00, MCI based method - Type:
- Koc
- Value:
- 28.94 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based method
- Type:
- log Koc
- Value:
- 1.462 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based method
- 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
ChemProp(TM) Main Module 6.4, Helmholtz Centre for Environmental Research - UFZ Department for Ecological chemistry, Public OSIRIS Edition, EU Integrated Project
2. MODEL (incl. version number)
Franco, Fu & Trapp (Partitioning, soil soprtion coefficient, Koc, ionizable substances, acids)
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
- Version / remarks:
- REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: ChemProp v6.4
- Model(s) used: Franco, Fu, Trapp, 2009, Koc calculation for ionizable substances (acid)
Full reference and details of the used formulas can be found in:
1. Franco A, Fu W, Trapp S 2009. Influence of soil pH on the sorption of ionizable chemicals: Modeling advances.
Environ. Toxicol. Chem. 28: 458-464.
2. Franco A, Trapp S 2008. Estimation of the soil-water partition coefficient normalized to organic carbon for ionizable organic chemicals. Environ. Toxicol. Chem. 27: 1995-2004.
- 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:
- Media:
- soil
- Details on test conditions:
- BASIS FOR CALCULATION OF Koc:
- Estimation software: ChemProp v6.4, Franco,Fu and Trapp model for acids
- Log Kow: 4:1
- pKa: 5.7
- pH: 7 - Type:
- Koc
- Value:
- 432.4 L/kg
- pH:
- 7
- % Org. carbon:
- 5
- Remarks on result:
- other: from eq. 2
- Type:
- log Koc
- Value:
- 2.64 dimensionless
- pH:
- 7
- % Org. carbon:
- 5
- Remarks on result:
- other: from eq. 2
- 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, but not (completely) 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: EPISuite 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: EPISuite v 4.11, KOCWIN v2.00, MCI based method
- Water solubility: 61.8 mg/L at 25 °C, pH assumed to be in the neutral range
- Vapour pressure: 3.66E-04 mmHg (0.049 Pa) at 25 °C - Type:
- Koc
- Value:
- 96.13 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Type:
- log Koc
- Value:
- 1.98 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Justification for type of information:
- Please refer to the category justification provided in IUCLID section 13.
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Type:
- Koc
- Value:
- 28.94 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: KOCWIN, MCI based method
- Remarks:
- Source: 124-07-2
- Type:
- log Koc
- Value:
- 1.462 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: KOCWIN, MCI based method
- Remarks:
- Source: 124-07-2
- Type:
- Koc
- Value:
- 111.6 L/kg
- pH:
- 7
- % Org. carbon:
- 5
- Remarks on result:
- other: ChemProp, Franco, Fu & Trapp model
- Remarks:
- Source: CAS 124-07-2
- Type:
- log Koc
- Value:
- 2.05 dimensionless
- pH:
- 7
- % Org. carbon:
- 5
- Remarks on result:
- other: Franco, Fu & Trapp model
- Remarks:
- CAS 124-07-2
- Type:
- Koc
- Value:
- 96.13 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: KOCWIN, MCI based estimate
- Remarks:
- Source: 334-48-5
- Type:
- log Koc
- Value:
- 1.98 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: KOCWIN, MCI based estimate
- Remarks:
- Source: 334-48-5
- Type:
- Koc
- Value:
- 432.4 L/kg
- pH:
- 7
- % Org. carbon:
- 5
- Remarks on result:
- other: ChemProp, Franco, Fu & Trapp model
- Remarks:
- Source: 334-48-5
- Type:
- log Koc
- Value:
- 2.64 dimensionless
- pH:
- 7
- % Org. carbon:
- 5
- Remarks on result:
- other: ChemProp, Franco, Fu & Trapp model
- Remarks:
- Source: 334-48-5
Referenceopen allclose all
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(O)CCCCCCC
CHEM : Octanoic acid
MOL FOR: C8 H16 O2
MOL WT : 144.22
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 4.770
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.0864
Fragment Correction(s):
* Organic Acid (-CO-OH) ............... : -1.6249
Corrected Log Koc .................................. : 1.4616
Estimated Koc: 28.94 L/kg <===========
Result refers to the uncharged molecule.
SMILES : CCCCCCCCCC(=O)O
CHEM : Decanoic acid
MOL FOR: C10 H20 O2
MOL WT : 172.27
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.770
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.6077
Fragment Correction(s):
* Organic Acid (-CO-OH) ............... : -1.6249
Corrected Log Koc .................................. : 1.9829
Estimated Koc: 96.13 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(O)CCCCCCC
CHEM : Octanoic acid
MOL FOR: C8 H16 O2
MOL WT : 144.22
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 4.770
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.0864
Fragment Correction(s):
* Organic Acid (-CO-OH) ............... : -1.6249
Corrected Log Koc .................................. : 1.4616
Estimated Koc: 28.94 L/kg <===========
Description of key information
Log Koc C8 -10: 2.05 - 2.64 (ChemProp, Franco, Fu & Trapp model)
Koc C8-10: 111.6 - 432.4 L/Kg (ChemProp, Franco, Fu & Trapp model)
Key value for chemical safety assessment
- Koc at 20 °C:
- 111.6
Additional information
The adsorption potential of the UVCB substance fatty acids, C8-10 was predicted by calculating the water-soil partitioning coefficient of the two main constituents C8 and C10 with the established calculation interfaces EPISuite v4.11 and ChemProp v6.4.
The Koc was predicted with the KOCWIN v. 2.00 calculation tool according to the MCI method (US EPA EPISuite v4.11). Based on the neutral chemical form of octanoic and decanoic acid, the estimated Koc values ranged between 28.94 L/Kg for C8 and 96.13 L/Kg for C10.
However, since the constituents of the substance are weak acids with pKa ranging between 5.3 and 5.7 and occur in their ionisable form in the environment, the Koc was additionally estimated based on the soil-water partitioning coefficient calculation method for ionizable substances developed by Franco, Fu & Trapp (2009). Considering the speciation of the molecules in the calculation the Koc values amount 111.6 L/Kg for C8 and 432.4 L/Kg for C10. This method was considered as more appropriate for the Koc prediction of fatty acids and therefore these values were used for further assessment.
[LogKoc: 2.05]
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