Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
The test substance is not soluble in water. Therefore the partition coefficient n-octanol/water was calculated by EPI Suite 4.11 (KOWWIN v. 1.68).

Data source

Reference
Reference Type:
other:
Title:
EpiSuite calculations for partition coefficient
Author:
Evonik Resource Efficiency GmbH
Year:
2016
Bibliographic source:
Evonik Resource Efficiency GmbH, RE-ES-PS-HRA, Calculation
Report date:
2016

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: EPI Suite calculation
Version / remarks:
EPI Suite 4.11, KOWWIN v1.68
Principles of method if other than guideline:
Method: other, calculated with EPI Suite Version 4.11
GLP compliance:
no
Type of method:
other: calculation
Remarks:
EPI Suite Version 4.11
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
[1,3-bis(2,4,6-trimethylphenyl)-4,5-dimethylimidazol-2-ylidene](2-thienylmethylidene)(tricyclohexylphosphine)ruthenium(II)dichloride
Cas Number:
1190427-50-9
Molecular formula:
C46H65Cl2N2PRuS
IUPAC Name:
[1,3-bis(2,4,6-trimethylphenyl)-4,5-dimethylimidazol-2-ylidene](2-thienylmethylidene)(tricyclohexylphosphine)ruthenium(II)dichloride
Test material form:
solid: particulate/powder

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
> 17
Temp.:
25 °C
Remarks on result:
not measured/tested

Applicant's summary and conclusion

Conclusions:
The very high value of the calculated log Pow >17 shows the insolubility of the test substance in water (calculated water solubility at 25 deg C (mg/L): 5.661e-015.)

Categories Display