Registration Dossier
Registration Dossier
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EC number: 220-011-6 | CAS number: 2602-34-8
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The result was obtained by the valid application of an appropriate predictive method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- The result was obtained using an appropriate QSAR method. The model is an adaptation of the existing SRC model KOWWIN v1.68, 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
- Type:
- log Pow
- Partition coefficient:
- -2.2
- Temp.:
- 20 °C
- Conclusions:
- An octanol-water partition coefficient value of -2.2 was obtained using an accepted calculation method. The result is considered to be reliable.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The result was obtained by the valid application of an appropriate predictive method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- The result was obtained using an appropriate QSAR method. The model is an adaptation of the existing SRC model KOWWIN v1.68, 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.
- Type:
- log Pow
- Partition coefficient:
- 2
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- An octanol-water partition coefficient value of 2.0 was obtained using an accepted calculation method. The result is considered to be reliable.
Referenceopen allclose all
Description of key information
log Kow [[3-(2,3-epoxypropoxy)propyl]triethoxysilane]: 2.0 (QSAR)
log Kow [2,3-dihydroxypropoxypropylsilanetriol]: -3.8 (QSAR)
log Kow [ethanol]: -0.3
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2
- at the temperature of:
- 20 °C
Additional information
A predicted log Kow value of 2.0 was determined for the registered substance using a validated QSAR estimation method. The result is considered to be reliable.
In contact with water, [3-(2,3-epoxypropoxy)propyl]triethoxysilane will hydrolyse moderately rapidly to form 2,3-dihydroxypropoxypropylsilanetriol and ethanol.
The log Kow of the silanol hydrolysis product, 2,3-dihydroxypropoxypropylsilanetriol was estimated to be -3.8 at 20°C using a validated QSAR estimation method.
Ethanol has a reported log Kow of -0.3 (Hansch C 1995).
Reference:
Hansch C (1995). Hansch. C., A. Leo and D. Hoekman.1995. Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Professional Reference Book, American Chemical Society
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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