Registration Dossier
Registration Dossier
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EC number: 261-665-2 | CAS number: 59219-71-5
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model. The substance fits into the applicability domain of the model. The prediction is valid.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Type:
- log Koc
- Value:
- 4.936
- Temp.:
- 25 °C
- Remarks on result:
- other: based on log kow
- Type:
- Koc
- Value:
- 86 310
- Temp.:
- 25 °C
- Remarks on result:
- other: based on log kow
- Conclusions:
- The substance fits into the applicability domain of the model. The prediction is valid.
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model. The substance fits into the applicability domain of the model. The prediction is valid.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Type:
- log Koc
- Value:
- 3.937
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Type:
- Koc
- Value:
- 8 640
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Conclusions:
- The substance fits in the applicability domain of the model. The prediction is valid and can be used for classification and risk assessment.
Referenceopen allclose all
SMILES : CC(C)(C)CC(C)CCOC(=O)CC(C)CC(C)(C)C
CHEM :
MOL FOR: C18 H36 O2
MOL WT : 284.49
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
First Order Molecular Connectivity Index ........... : 8.889
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.2335
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 3.9365
Estimated Koc: 8640 L/kg <===========
Koc Estimate from Log Kow:
Log Kow (Kowwin estimate) ......................... : 7.37
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.0017
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656
Corrected Log Koc .................................. : 4.9361
Estimated Koc: 8.631e+004 L/kg <===========
SMILES : CC(C)(C)CC(C)CCOC(=O)CC(C)CC(C)(C)C
CHEM :
MOL FOR: C18 H36 O2
MOL WT : 284.49
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
First Order Molecular Connectivity Index ........... : 8.889
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.2335
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 3.9365
Estimated Koc: 8640 L/kg <===========
Koc Estimate from Log Kow:
Log Kow (Kowwin estimate) ......................... : 7.37
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.0017
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656
Corrected Log Koc .................................. : 4.9361
Estimated Koc: 8.631e+004 L/kg <===========
Description of key information
log Koc = 3.94 (MC)
log koc = 4.94 (log kow based)
Key value for chemical safety assessment
Additional information
No experimental studies investigating the adsorption/desorption potential of 3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate (CAS 59219-71-5) are available. Therefore, the adsorption potential (log Koc) of this substance was estimated using a reliable QSAR model (KOCWIN v2.00; Gerloff-Elias, 2015). The substance fell in the applicability domain of the model indicating that the results are reliable and can be used for the assessment. The QSAR calculation resulted in log Koc values of 3.94 - 4.94 (Molecular Connectivity Index –MCI and log kow based method) indicating a potential for adsorption.
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