Registration Dossier

Administrative data

Endpoint:
adsorption / desorption
Remarks:
other: QSAR method: program (ACD/LogD Suite)/ formulas from TGD
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
use of an acknowledged and reliable calculation method (ACD/LogD Suite) to obtain the Log Pow value and application of the relationships recommended by the Technical Guidance Document on Risk Assessment (Directive 98/8/EC) to calculate the Log Koc value from the Log Pow value
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) and formulas from the Technical Guidance Document (TGD) for Risk Assessment
Principles of method if other than guideline:
The ACD/LogD Suite Program (Version 10, Advanced Chemistry Development, Toronto, Canada ) estimates the Log n-octanol/water partition coefficient (log POW) of organic chemicals by using a molecule fragment contribution method. The Log BCF and the Log Koc values can be deduced from the Log Pow value with the help of linear relationships as they are compiled in the Technical Guidance Document on Risk Assessment (TGD; Directive 98/8/EC). For the results obtained in this study, the equatation Log Koc = 0.81* Log Pow + 0.1 for predominantly hydrophobic substances is applicated.
GLP compliance:
no
Type of method:
other: QSAR method: program (ACD/LogD Suite)/ formulas from TGD
Media:
other: n.a.

Test material

Reference
Name:
Unnamed
Type:
Constituent

Study design

Batch equilibrium or other method

Computational methods:
The ACD/LogD Suite Program (Version 10, Advanced Chemistry Development, Toronto, Canada ) estimates the Log n-octanol/water partition coefficient (log POW) of organic chemicals by using a molecule fragment contribution method. The Log BCF and the Log Koc values can be deduced from the Log Pow value with the help of linear relationships as they are compiled in the Technical Guidance Document on Risk Assessment (TGD; Directive 98/8/EC). For the results obtained in this study, the equatation Log Koc = 0.81* Log Pow + 0.1 for predominantly hydrophobic substances is applicated.

Results and discussion

Adsorption coefficient
Type:
log Koc
Value:
2.2
Temp.:
25 °C

Any other information on results incl. tables

The substance does not contain ionisable groups. As consequence, all partition coefficients are independent on the pH value.

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
The Log Koc is calculated as 2.2