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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

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 <===========

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

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 <===========

Conclusions:
The substance fits in the applicability domain of the model. The prediction is valid and can be used for classification and risk assessment.

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.