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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
1-fluoro-4-nitrobenzene
EC Number:
206-502-8
EC Name:
1-fluoro-4-nitrobenzene
Cas Number:
350-46-9
Molecular formula:
C6H4FNO2
IUPAC Name:
1-fluoro-4-nitrobenzene

Results and discussion

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

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

SMILES : N(=O)(=O)c(ccc(F)c1)c1

CHEM : Benzene, 1-fluoro-4-nitro-

MOL FOR: C6 H4 F1 N1 O2

MOL WT : 141.10

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 4.698

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.0491

Fragment Correction(s):

1 Nitro (-NO2) ......................... : -0.4889

Corrected Log Koc .................................. : 2.5602

Estimated Koc: 363.2 L/kg <===========

Koc Estimate from Log Kow:

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

Log Kow (experimental DB) ......................... : 1.80

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.9207

Fragment Correction(s):

1 Nitro (-NO2) ......................... : 0.2191

Corrected Log Koc .................................. : 2.1398

Estimated Koc: 138 L/kg <===========

Applicant's summary and conclusion