Registration Dossier

Administrative data

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:
1. SOFTWARE
EPI SUMMARY (v4.10

2. MODEL (incl. version number):
KOCWIN Program (v2.00)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
SMILES : C=C(C)C(=O)(Oc1ccc(C(=O)(c2ccccc2))cc1)

Data source

Reference
Reference Type:
other:
Title:
Unnamed
Year:
2017
Report Date:
2017

Materials and methods

Principles of method if other than guideline:
- Principle of test: Calculation based on the log Kow method.

Test material

Reference
Name:
Unnamed
Type:
Constituent
Specific details on test material used for the study:
SMILES : C=C(C)C(=O)(Oc1ccc(C(=O)(c2ccccc2))cc1)

Study design

Batch equilibrium or other method

Computational methods:
- Adsorption coefficient per organic carbon (Koc):

Results and discussion

Adsorption coefficientopen allclose all
Key result
Type:
log Koc
Value:
3.04 dimensionless
Remarks on result:
other:
Remarks:
calculated based on log Kow
Type:
Koc
Value:
1 186 L/kg
Remarks on result:
other: calculated bades on log Kow

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

==============================

SMILES : C=C(C)C(=O)(Oc1ccc(C(=O)(c2ccccc2))cc1)

CHEM :

MOL FOR: C17 H14 O3

MOL WT : 266.30

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 9.575

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.5914

Fragment Correction(s):

1 Ketone (-C-CO-C-) ................... : -1.1290

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

Corrected Log Koc .................................. : 3.1655

Estimated Koc: 1464 L/kg <===========

Koc Estimate from Log Kow:

-------------------------

Log Kow (Kowwin estimate) ......................... : 3.65

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.9440

Fragment Correction(s):

1 Ketone (-C-CO-C-) ................... : 0.1956

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656

Corrected Log Koc .................................. : 3.0740

Estimated Koc: 1186 L/kg <===========

Applicant's summary and conclusion

Conclusions:
Using QSAR estimation with KOCWIN v2.00 a Koc value of 1186 l/kg and log Koc of 3.07 was calculated for Benzophneone methacrylate based on the log Kow method.