Registration Dossier

Administrative data

Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018
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
Remarks:
EPISUITE TM (US EPA)
Justification for type of information:
The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp. (SRC). EPI Suite™ is a screening-level tool.

KOCWIN™: Formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log KOW.

HYDROWIN™ Estimates aqueous hydrolysis rate constants and half-lives for the following chemical classes: esters, carbamates, epoxides, halomethanes, selected alkyl halides, and phosphorus esters. Estimates rate constants for acid- and base-catalyzed hydrolysis, but with the exception of phosphorus esters, not neutral hydrolysis. In addition, HYDROWIN™ identifies a variety of chemical structure classes for which hydrolysis may be significant (e.g. carbamates) and gives relevant experimental data.

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2018
Report Date:
2018

Materials and methods

Principles of method if other than guideline:
QSAR

Test material

Reference
Name:
Unnamed
Type:
Constituent

Study design

Batch equilibrium or other method

Computational methods:
The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp. (SRC). EPI Suite™ is a screening-level tool.

KOCWIN™: Formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: The Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log KOW.

Results and discussion

Adsorption coefficient
Type:
log Koc
Value:
3.077 dimensionless
Remarks on result:
other: QSAR

Any other information on results incl. tables

Value: KOC= 1195 l/kg (Log KOC= 3.077). Remarks: Estimation based on MCI method, by the KOCWIN™ v2.00 module of EPI Suite™ v.4.11.

Applicant's summary and conclusion

Conclusions:
Value: KOC = 1195 l/kg (Log KOC = 3,077). Remarks: Estimation based on MCI method, by the KOCWIN™ v2.00 module of EPI Suite™ v.4.11. The results indicate that the substance is slightly mobile according to FAO classification (KOC 1000 to 10'000, substance adsorbs rather strongly).
Executive summary:

Koc was estimated using the KOCWIN™ v2.00 module of EPI Suite™ v.4.11. KOCWIN™: Formerly called PCKOCWIN™. This program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. Koc. Koc is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the method based on log Kow. The results of the MCI method were chosen, since they are independent from the determination of the octanol-water partition coefficient. The resulting KOC values based on MCI method is 1195 L/kg. This means that the substance adsorbs rather strong to soils and sediments, according to FAO mobility classification, and that hence the substance is slightly mobile.