Registration Dossier

Administrative data

Endpoint:
additional ecotoxicological information
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Title:
Unnamed
Year:
2012

Materials and methods

Test guideline
Guideline:
other: QSAR
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

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

SMILES : c1cc2OC(=O)C=Cc2cc1

CHEM  : 2H-1-Benzopyran-2-one

MOL FOR: C9 H6 O2

MOL WT : 146.15

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 5.360

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.3941

Fragment Correction(s):

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

Corrected Log Koc .................................. : 2.0971

 

Estimated Koc: 125.1 L/kg  <===========

 

Koc Estimate from Log Kow:

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

Log Kow (experimental DB) ......................... : 1.39

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.6940

Fragment Correction(s):

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

Corrected Log Koc .................................. : 1.6284

 

Estimated Koc: 42.5 L/kg  <===========

Applicant's summary and conclusion