Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Constituent 1
Chemical structure
Reference substance name:
(±)-2-(6-methoxy-2-naphthyl)propionic acid
EC Number:
247-485-7
EC Name:
(±)-2-(6-methoxy-2-naphthyl)propionic acid
Cas Number:
26159-31-9
Molecular formula:
C14H14O3
IUPAC Name:
2-(6-methoxynaphthalen-2-yl)propanoic acid

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