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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method

Data source

Materials and methods

Principles of method if other than guideline:
The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
3.42
Temp.:
25 °C
Remarks on result:
other:

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 3.42

SMILES : Oc1ccc2ccccc2c1C=Nc3ccccc3O

MOL FOR: C17 H13 N1 O2

MOL WT : 263.30

TYPE 

 NUM

       LOGKOW FRAGMENT DESCRIPTION        

 COEFF 

 VALUE

Frag 

 1 

 -CH    [aliphatic carbon]               

 0.3614 

 0.3614

Frag 

 16 

 Aromatic Carbon                          

 0.2940 

 4.7040

Frag 

 2 

 -OH    [hydroxy, aromatic attach]       

-0.4802 

 -0.9604

Frag 

 1 

 -N   [aliphatic N, one aromatic attach] 

-0.9170 

 -0.9170

Const

    

 Equation Constant                        

        

 0.2290

Log Kow  =  3.4170

Applicant's summary and conclusion