Tetraethyl orthosilicate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Data waiving:

study technically not feasible

Justification for data waiving:

the study does not need to be conducted because the substance decomposes

Reference 2

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Principles of method if other than guideline:

The result was obtained using an appropriate QSAR method (see attached QMRF and QPRF for details).

The model is an adaptation of the existing SRC model KOWWIN v1.67, which is a component of the EPIWIN Suite. The model is based on fragment values. That is, the chemical structure is broken down into its constituent functional groups, and the contribution of each group toward the overall partition coefficient is calculated. The constants used within KOWWIN have been derived by SRC from a wide range of organic chemicals. Whilst this method is good in principle, the model was developed using a wide range of organic chemicals and only a few organosilicon compounds. Therefore, a validation procedure was undertaken to assess the applicability of the model to alkoxysilane compounds. It was noted that the model under-predicted log Kow for alkoxysilanes; therefore, a correction factor is applied when this structural feature is present. The adapted model applies to di- and tri-alkoxysilanes.

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

1.4

Temp.:

20 °C

pH:

ca. 7

Conclusions:

A log Kow value of 1.4 was obtained for the substance using an accepted calculation method. The result is considered to be reliable.

Description of key information

Partition coefficient [tetraethyl orthosilicate]: 1.4 at 20°C (QSAR)

Partition coefficient [silicic acid]: Not relevant for inorganics

Partition coefficient [ethanol]: -0.3

Key value for chemical safety assessment

Log Kow (Log Pow):

1.4

at the temperature of:

20 °C

Additional information

The requirement to conduct an n-octanol/water partition coefficient is waived because in contact with water, the substance hydrolyses rapidly generating monosilicic acid (CAS 10193-36-9; EC No. 233-477-0) and ethanol (CAS 64-17-5; EC No. 200-578-6). In the presence of water, the monosilicic acid formed condenses at concentrations above approximately 150 mg/L as SiO₂ to give insoluble amorphous polysilicic acid.

A predicted log K_ow of 1.4 at 20°C was obtained for the parent substance, tetraethyl orthosilicate using a validated QSAR estimation method. Also, a measured log K_ow of 3.2 was obtained for the substance using a relevant form of the HPLC test method, but lacking some necessary corrective adjustments that would be necessary to validly interpret the result.

For silicic acid, log K_ow is considered not relevant as it is an inorganic substance.

The purpose of the log K_ow study is to understand the interaction of the substance with water and octanol, which acts as a model for lipids in humans and organisms and for organic carbon in soils and sediments. On the basis of structure, monosilicic acid is expected to have a high affinity with water and low affinity for lipids and organic carbon.

Ethanol has a reported log K_ow of -0.3 (Hansch C 1995).

Reference:

Hansch. C., A. Leo and D. Hoekman.1995. Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Professional Reference Book.,: American Chemical Society).