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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
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 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. 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´.
Qualifier:
according to
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
Specific details on test material used for the study:
The modeling was performed on monoesters with laurate substitution in the 2,4'; 2,6; 2,6'; 4,4'; 4,6'; and 6,6' positions.
SMILES
2,4': O1C(CO)C(O)C(O)C(OC(=O)CCCCCCCCCCC)C1OC2(CO)C(O)C(OC(=O)CCCCCCCCCCC)C(CO)O2
2,6': O1C(CO)C(O)C(O)C(OC(=O)CCCCCCCCCCC)C1OC2(CO)C(O)C(O)C(COC(=O)CCCCCCCCCCC)O2
2,6: O1C(COC(=O)CCCCCCCCCCC)C(O)C(O)C(OC(=O)CCCCCCCCCCC)C1OC2(CO)C(O)C(O)C(CO)O2
4,4': O1C(CO)C(OC(=O)CCCCCCCCCCC)C(O)C(O)C1OC2(CO)C(O)C(OC(=O)CCCCCCCCCCC)C(CO)O2
4,6': O1C(CO)C(OC(=O)CCCCCCCCCCC)C(O)C(O)C1OC2(CO)C(O)C(O)C(COC(=O)CCCCCCCCCCC)O2
6,6': O1C(COC(=O)CCCCCCCCCCC)C(O)C(O)C(O)C1OC2(CO)C(O)C(O)C(COC(=O)CCCCCCCCCCC)O2

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:
>= 113 500 - <= 124 400 L/kg
Temp.:
25 °C
Type:
log Koc
Value:
>= 5.055 - <= 5.095 dimensionless
Temp.:
25 °C

 Laurate Position  Koc  Log Koc
 2,4'  124400  5.0948
 2,6'  118800  5.0749
 2,6  118800  5.0749
 4,4'  124400  5.0948
 4,6'  118800  5.0749
 6,6'  113500  5.0551
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
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 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. 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´.
Qualifier:
according to
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
Specific details on test material used for the study:
The modeling was performed on monoesters with laurate substitution in the 1', 2, 3, 3', 4, 6, and 6' positions.
SMILES:
1 Position: O1C(CO)C(O)C(O)C(O)C1OC2(COC(=O)CCCCCCCCCCC)C(O)C(O)C(CO)O2
2 Position: O1C(CO)C(O)C(O)C(OC(=O)CCCCCCCCCCC)C1OC2(CO)C(O)C(O)C(CO)O2
3 Position: O1C(CO)C(O)C(OC(=O)CCCCCCCCCCC)C(O)C1OC2(CO)C(O)C(O)C(CO)O2
3' Position: O1C(CO)C(O)C(O)C(O)C1OC2(CO)C(OC(=O)CCCCCCCCCCC)C(O)C(CO)O2
4 Position: O1C(CO)C(OC(=O)CCCCCCCCCCC)C(O)C(O)C1OC2(CO)C(O)C(O)C(CO)O2
6' Position: O1C(CO)C(O)C(O)C(O)C1OC2(CO)C(O)C(O)C(COC(=O)CCCCCCCCCCC)O2
6 Position: O1C(COC(=O)CCCCCCCCCCC)C(O)C(O)C(O)C1OC2(CO)C(O)C(O)C(CO)O2
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:
>= 1 045 - <= 1 093 L/kg
Temp.:
25 °C
Type:
log Koc
Value:
>= 3.019 - <= 3.039 dimensionless
Temp.:
25 °C

 Position of Laurate Substitution  Koc  Log Koc
 1'  1045  3.0190
 2  1093  3.0388
 3  1093  3.0388
 3'  1093  3.0388
 4  1093  3.0388
 6'  1045  3.0190
 6  1045  3.0190

Description of key information

log Koc: 3.0190 - 3.0388 (mono-ester), 5.0551 -5.0948 (di-ester)

Key value for chemical safety assessment

Additional information

No experimental studies investigating the adsorption/desorption potential of the substance are available. Therefore, the log Koc values were calculated using KOCWIN v2.00 based on the Molecular Connectivity Index (MCI). The models have no universally accepted definition of the model domain, but since the substance is outside the log Kow and/or molecular weight and/or structural domain range of the training set of the MCI the results should be taken with caution. The definite values may not be fully reliable, but indicate a moderate to high adsorption potential, which is also to be expected based on the high log Kow (> 2.5). Estimations based on the MCI method resulted in log Koc values of 3.0190 -5.0948 based on the variance of esterification (mono- and di- esters). In conclusion, the model indicates a moderate high potential for adsorption and thus low mobility in soil with slow to negligible migration to groundwater.