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:
other: use of an acknowledged and reliable calculation method (ACD/LogD Suite), which also takes the (possible) dependency on the pH value into account.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2010
Report Date:
2010

Materials and methods

Test guideline
Guideline:
other: QSAR method (ACD/LogD Suite Program)
Deviations:
no
Principles of method if other than guideline:
The calculation was done with the ACD/LogD Suite Program, Version 10, Advanced Chemistry Development, Toronto, Canada.
The applied QSAR (Quantitative Structure Activity Relationship) method estimates the log n-octanol/water partition coefficient (log POW) of organic chemicals in dependence on the pH values (=log D), using a molecule fragment contribution method.
GLP compliance:
no
Type of method:
other: QSAR method (ACD/LogD Suite Program)
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
2.61
Temp.:
25 °C
pH:
>= 0 - <= 14
Remarks on result:
other: The Log Pow value shows no dependendy on the pH value
Details on results:
The substance possesses no functional groups, which are able to form ions. Therefore the partition coefficient is not dependent on the pH Value over the whole pH range.

Applicant's summary and conclusion

Conclusions:
The calculated Log Pow Value is 2.61