Registration Dossier

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