Registration Dossier
Registration Dossier
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EC number: 247-485-7 | CAS number: 26159-31-9
Additional ecotoxological information
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:
- 2 013
Materials and methods
Test guideline
- Guideline:
- other: QSAR
- GLP compliance:
- not specified
Test material
- 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
Constituent 1
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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