Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key 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 QMRF).
- See attached QPRF for reliability assessment.

Data source

Referenceopen allclose all

Reference Type:
other: EPIWIN calculation
Title:
Unnamed
Year:
2018
Report Date:
2018
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

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

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
-0.75
Temp.:
25 °C
Remarks on result:
other: The substance is within the applicability domain of the model.

Any other information on results incl. tables

 Assessment of estimation domain (molecular weight, fragments, correction factors):

 

Type 

 Num

Log Kow Fragment Description

Coeff

 Value

Frag

 3 

 -CH3 [aliphatic carbon]

 0.5473 

 1.6419

Frag

 4 

 -CH2- [aliphatic carbon]

 0.4911 

 1.9644

Frag

 1 

 -O [oxygen, aliphatic attach]

 -1.2566

 -1.2566

Frag

 1 

 -NH [aliphatic attach]

-1.4962

 -1.4962

Frag

 1 

 -N< [aliphatic attach]

-1.8323 

 -1.8323

Const

 

 Equation Constant

  

 0.2290

Log Kow

 

 

 

=  -0.7498

 

Applicant's summary and conclusion