Triethoxy(3-thiocyanatopropyl)silane

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

key 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

Principles of method if other than guideline:

The method has been developed specifically for organosilicon compounds. It is a linear regression based model. The descriptors are the log Kow and an indicator variable for the presence of an amine. See QMRF and QPRF for further details.

Key result

Sample No.:

#1

Type:

log Koc

Value:

1.7 dimensionless

pH:

7

Temp.:

20 °C

Remarks on result:

other: Predicted for triethoxy(3-thiocyanatopropyl)silane

Conclusions:

A predicted log Koc value of 1.7 at 20°C and pH 7 was determined for the submission substance using a relevant estimation method. The result is considered to be reliable.

Description of key information

Adsorption/desorption:

log K_oc [triethoxy(3-thiocyanatopropyl)silane]: 1.7 at 20°C and pH 7 (QSAR)

 

log K_oc [(3-thiocyanatopropyl)silanetriol]: 0.24 at 20°C and pH 7 (QSAR)

Key value for chemical safety assessment

Koc at 20 °C:

50

Additional information

A predicted log K_oc value of 1.7 was obtained for triethoxy(3-thiocyanatopropyl)silane, CAS 34708-08-2; EC No. 252-161-3 using a validated QSAR estimation method. The result is considered to be reliable and used for assessment purposes.

 

The substance hydrolyses moderately to form (3-thiocyanatopropyl)silanetriol and ethanol (CAS 64-17-5; EC No. 200-578-6) which have low log K_ow values (<3) and thus have low potential for adsorption.

 

Where the log K_ow is > 3 as is the case for the parent substance, a validated QSAR estimation method is used for calculating the log K_oc.

 

However, for environmental exposure assessment, adsorption is predicted for the silanol hydrolysis product using the ‘non-hydrophobics’ log K_ow-based prediction method for log K_oc developed by Sabljić and Güsten (1995) for the European Commission, and recommended in EU Guidance.

 

The relevant equation is:

 

Log K_oc = 0.52 log K_ow + 1.02

 

Therefore, log K_oc for silanol hydrolysis product, (3-thiocyanatopropyl)silanetriol = 0.24

 

Reference:

Sabljić A and Güsten H (1995). QSARs for soil sorption. in: overview of structure-activity relationships for environmental endpoints. Hermens JLM (ed), report prepared within the framework of the project "QSAR for prediction of fate and effects of chemicals in the environment", an international project of the Environmental Technologies RTD programme (DG XII/D-1) of the European Commission under contract number EV5V-CT92-0211.