Registration Dossier
Registration Dossier
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EC number: 451-620-7 | CAS number: 352230-22-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Justification for type of information:
- See attached QMRF/QPRF
- 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 the publicly available KOWWIN v1.68 program (USEPA 2011). KOWWIN is part of EPI Suite v4.1 and may be downloaded from http://www.epa.gov/oppt/exposure/pubs/episuite.htm. 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. The authors of this QMRF have carried out additional validation and found the method to be applicable organosilicon compounds, excluding di- and tri-alkoxysilanes.
USEPA 2011. KOWWIN v. 1.68, US EPA. 2011. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10. United States Environmental Protection Agency, Washington, DC, USA. Available at http://www.epa.gov/oppt/exposure/pubs/episuite.htm. - Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 9
- Temp.:
- 20 °C
- pH:
- ca. 7
- Conclusions:
- A log Kow value 9 was obtained using an accepted calculation method for Constituent 1 of the substance. The result is considered to be reliable.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Justification for type of information:
- See attached QMRF/QPRF
- 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 the publicly available KOWWIN v1.68 program (USEPA 2011). KOWWIN is part of EPI Suite v4.1 and may be downloaded from http://www.epa.gov/oppt/exposure/pubs/episuite.htm. 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. The authors of this QMRF have carried out additional validation and found the method to be applicable organosilicon compounds, excluding di- and tri-alkoxysilanes.
USEPA 2011. KOWWIN v. 1.68, US EPA. 2011. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10. United States Environmental Protection Agency, Washington, DC, USA. Available at http://www.epa.gov/oppt/exposure/pubs/episuite.htm. - Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 9
- Temp.:
- 20 °C
- pH:
- ca. 7
- Conclusions:
- A log Kow value 9 was obtained using an accepted calculation method for Constituent 2 of the substance. The result is considered to be reliable.
Referenceopen allclose all
Description of key information
log Kow: 9.0 at 20°C for Constituent 1 and Constituent 2 of the submission substance
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 9
- at the temperature of:
- 20 °C
Additional information
The log Kow values of the constituents of the submission substance were determined using a validated QSAR estimation method. Predicted log Kow values of 9.0 at 20°C for Constituent 1 and 9.0 at 20°C for Constituent 2 were obtained.
An estimated log Kow value of 7.8 was determined for the main constituent of the substance based on fragment method using an older version of the KOWWIN model (v1.60) that does not contain silicon type structures. The result is therefore disregarded.
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