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:
2013

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 : c12cc(C(C)C(=O)O)ccc1cc(OC)cc2

CHEM :

MOL FOR: C14 H14 O3

Koc may be sensitive to pH!

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 8.113

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.8293

Fragment Correction(s):

1 Ether, aromatic (-C-O-C-) ........... : -0.6791

* Organic Acid (-CO-OH) ............... : -1.6249

Corrected Log Koc .................................. : 2.5253

Estimated Koc: 335.2 L/kg <===========

Koc Estimate from Log Kow:

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

Log Kow (experimental DB) ......................... : 3.18

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.6841

Fragment Correction(s):

1 Ether, aromatic (-C-O-C-) ........... : 0.0559

* Organic Acid (-CO-OH) ............... : -0.7694

Corrected Log Koc .................................. : 1.9706

Estimated Koc: 93.45 L/kg <===========

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* NOTE: *

* The Koc of this structure may be sensitive to pH! The estimated *

* Koc represents a best-fit to the majority of experimental values *

* however, the Koc may vary significantly with pH. *

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Applicant's summary and conclusion