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Physical & Chemical properties

Partition coefficient

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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

Additional information