Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Since experimental determination of log Kow is not possible, a QSAR prediction was added to the dossier for completeness.

Data source

Reference
Reference Type:
other: (Q)SAR
Title:
KOWWIN v 1.67a
Author:
KOWWIN
Year:
2008
Bibliographic source:
EPI Suite, U.S. Environmental Protection Agency, www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Materials and methods

Test guideline
Qualifier:
no guideline required
Version / remarks:
Calculation method
Principles of method if other than guideline:
KOWWIN uses a "fragment constant" methodology to predict log P.  In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate.

Test material

Constituent 1
Chemical structure
Reference substance name:
2-methoxy-4-nitrobenzenediazonium
EC Number:
248-642-2
EC Name:
2-methoxy-4-nitrobenzenediazonium
Cas Number:
27761-26-8
Molecular formula:
C7H6N3O3
IUPAC Name:
2-methoxy-4-nitrobenzenediazonium

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
2.83
Remarks on result:
other: QSAR estimate

Any other information on results incl. tables

Type num log Kow fragment description coeff value
Frag 1 -CH3 (aliphatic carbon) 0.5473 0.5473
Frag 6 aromatic carbon 0.2940 1.7640
Frag 1 -N (aliphatic, one aromatic attach) -0.9170 -0.9170
Frag 1 -O (oxygen, one aromatic attach) -0.4664 -0.4664
Frag 1 -NO2 (nitro, aromatic attach) -0.1823 -0.1823
Frag 1 N#N (alias charged =N(+)=N(-)) 1.2800 1.2800
Factor 1 ring reaction --> -NO2 with OH/amino/azo 0.5777 0.5777
Const   equation constant   0.2290
      log Kow = 2.8323

The molecule fits into the applicability domain of the calculation method.

Applicant's summary and conclusion

Conclusions:
The calculated log Kow is 2.83.
Executive summary:

The QSAR program KOWWIN v.1.68 available in EpiSuite was used to predict the partition coefficient. The calculated log Kow value is 2.83. The prediction falls within the applicability domain of the program.