2,2,4-trimethyl-1-oxa-4-aza-2-silacyclohexane

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2015

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method.

Justification for type of information:

QSAR prediction

Guideline:

other: REACH guidance QSARs R6, May/July 2008

Principles of method if other than guideline:

Estimation Program Interface EPI-Suite version 4.11: KOWWIN for estimating the logarithmic octanol-water partition coefficient (log Kow).
The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).© 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012).

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Analytical method:

other: calculated

Type:

log Pow

Partition coefficient:

0.94

Remarks on result:

other: Calculation based on ambient temperature and neutral pH conditions

Validity of model:

1. Defined Endpoint: Octanol-water partition coefficient

2. Unambiguous algorithm: The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, the following fragments were applied: -CH3 and -CH2- (aliphatic carbon), -O- (oxygen aliphatic attach), -N< (aliphatic attach) and -Si- (silicon, aromatic or oxygen attach) are applied. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified.

3. Applicability domain: With a molecular weight of 145.28 g/mole the substance is within the range of the training set (18.02 - 719.92) as well as in the range of the validation set (27.03 - 991.15).

4. Statistical characteristics: Correlation coefficient of the total training set r² = 0.982; Correlation coefficient of the total validation set r² = 0.943.

5. Mechanistic interpretation: The structural fragments used as descriptors reflect the lipophilic or hydrophobic properties of the substances, and so the octanol-water partition coefficient.

6. Adequacy of prediction: The result for 2,2,4-trimethyl-1-oxa-4-aza-2-silacyclohexane falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

Conclusions:

The QSAR determination of the logarithmic octanol-water partition coefficient for 2,2,4-trimethyl-1-oxa-4-aza-2-silacyclohexane using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 0.94 of the substance. The predicted value can be considered reliable yielding a useful result for further assessment.

Executive summary:

The logarithmic octanol-water partition coefficient (log Kow) for 2,2,4-trimethyl-1-oxa-4-aza-2-silacyclohexane was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The log Kow was estimated to be 0.94. The predicted value can be considered reliable yielding a useful result for further assessment.

Description of key information

The QSAR determination of the  logarithmic octanol-water partition coefficient for 2,2,4-trimethyl-1-oxa-4-aza-2-silacyclohexane using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 0.94 of the substance. The predicted value can be considered reliable yielding a useful result for further assessment.

Key value for chemical safety assessment

Log Kow (Log Pow):

0.94