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Diss Factsheets

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:
other: Model regarded as reliable
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR
Title:
Episuite 4.1
Author:
US EPA
Year:
2012
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Materials and methods

Principles of method if other than guideline:
QSAR using molecular fragment method
Type of method:
other: QSAR
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
7-methylidenepentadecane
EC Number:
603-419-2
Cas Number:
13043-55-5
Molecular formula:
C16H32
IUPAC Name:
7-methylidenepentadecane

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
ca. 8.12
Temp.:
20
pH:
7

Any other information on results incl. tables

                 Log Kow(version 1.68 estimate): 8.12

 

SMILES : CCCCCCC(=C)CCCCCCCC

CHEM  :

MOL FOR: C16 H32

MOL WT : 224.43

-------+-----+--------------------------------------------+--------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION     | COEFF | VALUE

-------+-----+--------------------------------------------+------ -+--------

 Frag | 2  | -CH3   [aliphatic carbon]           | 0.5473 | 1.0946

 Frag | 12  | -CH2-  [aliphatic carbon]           | 0.4911 | 5.8932

 Frag | 1  | =CH2   [olefinic carbon]            | 0.5184 | 0.5184

 Frag | 1  | =CH- or =C< [olefinic carbon]          | 0.3836 | 0.3836

 Const |   | Equation Constant                  |      | 0.2290

-------+-----+--------------------------------------------+--------+--------

 Log Kow  =  8.1188

Applicant's summary and conclusion