Fatty acids, C16-18, isononyl esters

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

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

Remarks:

The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance with 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. It is adequately documented and justified: the prediction is evaluated on the basis of the model performance on similar substances. For more details see section `overall remarks, attachments´.

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
- Result based on calculated log Pow of: 11.10 and 12.09
- Water solubility: 1.29E-06 mg/L and 1.25 E-07 mg/L (WSKOW v1.42)
- Vapour pressure: 5.66E-05 Pa and 9.65E-06 Pa (MPBVP v1.43, Modified Grain Method)

Type:

log Koc

Value:

6.99 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

Constitutent 1: C25H50O2

Type:

Koc

Value:

9 983 000 L/kg

Temp.:

25 °C

Remarks on result:

other:

Remarks:

Constituent 1: C25H50O2

Type:

log Koc

Value:

7.55 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

Constituent 2: C27H54O2

Type:

Koc

Value:

35 220 000 L/kg

Temp.:

25 °C

Remarks on result:

other:

Remarks:

Constituent 2: C27H54O2

For detailed information on the results please refer to the attached report.

Reference 2

Endpoint:

adsorption / desorption: screening

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

Remarks:

The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance with 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. It is adequately documented and justified: the prediction is evaluated on the basis of the model performance on similar substances. For more details see section `overall remarks, attachments´.

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
- Water solubility: 1.29E-06 mg/L and 1.25 E-07 mg/L (WSKOW v1.42)
- Vapour pressure: 5.66E-05 Pa and 9.65E-06 Pa (MPBVP v1.43, Modified Grain Method)

Type:

log Koc

Value:

6.17 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

Constituent 1: C25H50O2

Type:

Koc

Value:

1 463 000 L/kg

Temp.:

25 °C

Remarks on result:

other:

Remarks:

Constituent 1: C25H50O2

Type:

log Koc

Value:

6.69 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

Constituent 2: C27H54O2

Type:

Koc

Value:

4 858 000 L/kg

Temp.:

25 °C

Remarks on result:

other:

Remarks:

Constituent 2: C27H54O2

Description of key information

log Koc > 5.0 (25 °C, EPI Suite v4.11, KOCWIN v2.00, MCI method)

Additional information

There are no experimental studies investigating the adsorption/desorption of the substance Fatty acids, C16-18, isononyl esters (CAS 91031-57-1). Therefore, the log Koc was calculated by QSAR (EPI Suite v4.11), using the KOCWIN v2.00 model based on the Molecular Connectivity Index (MCI) and the log Kow method. Since the substance is a multi-constituent, calculations were performed for both main constituents.

The molecules of the substance only partially fall within the applicability domain of the model due to the high, estimated log Kow values (11.10 and 12.09). Therefore, the reported results are not fully reliable and should be treated with caution.

The estimation based on the MCI method resulted in a log Koc of 6.17/6.69 and the log Kow method resulted in a log Koc of 7.00/7.55. Both models indicate a high potential for adsorption, which is in line with the long aliphatic carbon chains (C16 and C18) of the molecules and the high log Kow. Thus, the substance has a high potential for adsorption to organic sediment and soil particles.