Registration Dossier

Administrative data

Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
supporting 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
Justification for type of information:
See attached QMRF/QPRF

Data source

Referenceopen allclose all

Reference Type:
other: QSAR Model Reporting Format
Title:
Unnamed
Year:
2016
Report date:
2016
Reference Type:
other: QSAR Prediction Reporting Format
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

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 Bond Contribution Method within the publicly available HenryWin v 3.20 program (USEPA 2011). The Henry’s Law Constant (HLC) is calculated based on chemical structure, as the sum of the bond contribution values for each chemical bond in the molecule. The bond contribution values were determined based on least-square regression analysis of measured HLCs for organic compounds. The authors of the QMRF have carried out additional validation and found the method to be applicable to organosilicon compounds.

USEPA 2011. HenryWin v. 3.20, US EPA. Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows, v 4.10. United States Environmental Protection Agency, Washington, DC, USA (2011). Available at http://www.epa.gov/tsca-screening-tools/download-epi-suitetm-estimation-program-interface-v411.

Test material

Constituent 1
Reference substance name:
Vinylsilanetriol
Cas Number:
143-48-6
Molecular formula:
C2H6O3Si
IUPAC Name:
Vinylsilanetriol
Details on test material:
- Name of test material (as cited in study report): Vinylsilanetriol

- Molecular formula (if other than submission substance): C2 H6 O3 Si1

- Molecular weight (if other than submission substance): 106.15 g/mol

- Smiles notation (if other than submission substance): C=C[Si](O)(O)O

- InChl (if other than submission substance): 1S/C2H6O3Si/c1-2-6(3,4)5/h2-5H,1H2

Results and discussion

Henry's Law constant Hopen allclose all
H:
0 dimensionless
Temp.:
25 °C
Atm. press.:
1 013 hPa
H:
0 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa

Applicant's summary and conclusion

Conclusions:
A Henry's Law Constant value of 2.7E-07 Pa-m3/mol at 25°C was obtained for the silanol hydrolysis product using a validated QSAR estimation method. The result is considered to be reliable.