Propane-1,2,3-triyl 3,5,5-trimethylhexanoate

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

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: see 'Remark'

Remarks:

Validated QSAR model. However, the substance is outside of the domain of the training set (log Kow of the training set: -2.11 – 8.12; log Kow of the component: 10.12). Nevertheless, the value of the prediction will be used for risk assessment purposes, since a) there is currently no universally accepted definition of model domain, and b) since further measurements/testing would not result in additional knowledge for this substance.

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:

6.39

Temp.:

25 °C

Remarks on result:

other: based on log Kow

Type:

Koc

Value:

2 463 769

Temp.:

25 °C

Remarks on result:

other: based on log Kow

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 2

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: see 'Remark'

Remarks:

Validated QSAR model. However, the substance is outside of the domain of the training set (log Kow of the training set: -2.11 – 9.10; log Kow of the component: 10.12). Nevertheless, the value of the prediction will be used for risk assessment purposes, since a) there is currently no universally accepted definition of model domain, and b) since further measurements/testing would not result in additional knowledge for this substance.

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:

6.42

Temp.:

25 °C

Remarks on result:

other: based on MCI

Type:

Koc

Value:

2 655 216

Temp.:

25 °C

Remarks on result:

other: based on MCI

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

log Koc > 5 (KOCWIN 2.00)

Additional information

No experimental data evaluating the adsorption potential of propane-1,2,3 triyl 3,5,5-trimethylhexanoate (CAS No. 56554-53-1) are available. Therefore, QSAR estimations using the KOCWIN v2.00 program have been performed instead, resulting in log Koc values of 6.39 (log Kow regression method) and 6.42 (MCI method). The estimated log Kow value of propane-1,2,3 triyl 3,5,5-trimethylhexanoate (≥ 10) is outside the Kow range of the training set of both the log Kow method (-2.11-8.12) and MCI method (-2.11-9.10), and therefore the obtained values should be taken with caution. The definite values may not be fully reliable but indicate a high adsorption potential. According to the Guidance on information requirements and chemical safety assessment, Chapter R7.a, a cut off value of log Kow =3 can be applied to estimate the adsorption potential of a substance. Furthermore, substances with log Kow > 5 are considered as highly adsorptive (Guidance on information requirements and chemical safety assessment, Chapter R7.b, ECHA, 2012). Based on the estimated log Kow (≥ 10) and log Koc values (> 6) of propane-1,2,3 triyl 3,5,5-trimethylhexanoate the substance is expected to show a high adsorption potential to solid particles.