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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:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the log Kow for the uncharged molecule at 25 °C as required information point under Regulation (EC) No 1907/2006 [REACH], Annex VII, 7.8 Partition coefficient octanol/water (see also attached QPRF).
- See attached QPRF for reliability assessment.

Data source

Referenceopen allclose all

Reference Type:
other: EPIWIN calculation
Title:
Unnamed
Year:
2015
Report date:
2016
Reference Type:
other: Estimation software
Title:
Estimation Programs Interface Suite for Microsoft Windows, v4.11
Author:
US EPA
Year:
2012
Bibliographic source:
United States Environmental Protection Agency, Washington, DC, USA; November 2012

Materials and methods

Principles of method if other than guideline:
Estimation of log Kow using KOWWIN v1.68
GLP compliance:
no
Type of method:
other: estimation method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
1,4-Dimethyl-1H-pyrazole
EC Number:
600-813-6
Cas Number:
1072-68-0
Molecular formula:
C5H8N2
IUPAC Name:
1,4-Dimethyl-1H-pyrazole
Constituent 2
Reference substance name:
Cc1cnn(c1)C
IUPAC Name:
Cc1cnn(c1)C
Details on test material:
- Name of test material (as cited in study report): 1H-Pyrazole, 1,4-dimethyl-

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
1.153
Temp.:
25 °C
Remarks on result:
other: The substance is within the applicability domain of the model.

Any other information on results incl. tables

TYPE 

 NUM

       LOGKOW FRAGMENT DESCRIPTION        

 COEFF 

 VALUE

Frag 

 2 

 -CH3   [aliphatic carbon]               

 0.5473 

 1.0946

 Frag 

 3 

 Aromatic Carbon                          

 0.2940 

 0.8820

 Frag 

 2 

 Aromatic Nitrogen [5-member ring]        

-0.5262 

 -1.0524

 Const

    

 Equation Constant                        

        

 0.2290

 Log Kow  =  1.1532

Applicant's summary and conclusion

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