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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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

Constituent 1
Chemical structure
Reference substance name:
2-propenoic acid, 2-methyl-, 4-benzoylphenyl ester
EC Number:
611-390-2
Cas Number:
56467-43-7
Molecular formula:
C17H14O3
IUPAC Name:
2-propenoic acid, 2-methyl-, 4-benzoylphenyl ester
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.