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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Study period:
May 19, 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
In a preliminary test the octanol solubility of the test item was checked. Because of the low solubility of the test item in water and in n-octanol the HPLC method or the flask method would be the appropriate method for the determination of the partition coefficient. This method could not be applied because the test item was not soluble in any applicable solvent. Therefore there was no appropriate analytical method for the determination of the content of the test item. Thus the partition coefficient (n-octanol/water) was estimated based on calculation with the program KOWWIN v1.68 (part of EPI Suite)

Data source

Reference
Title:
EPI Suite version 4.10
Year:
2012
Bibliographic source:
KOWWIN v 1.68

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
In a preliminary test the octanol solubility of the test item was checked. Because of the low solubility of the test item in water and in n-octanol the HPLC method or the flask method would be the appropriate method for the determination of the partition coefficient. This method could not be applied because the test item was not soluble in any applicable solvent. Therefore there was no appropriate analytical method for the determination of the content of the test item. Thus the partition coefficient (n-octanol/water) was estimated based on calculation with the program KOWWIN v1.68 (part of EPI Suite)
GLP compliance:
no
Type of method:
other: QSAR by EPI Suite KOWWIN v 1.68
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder
Details on test material:
solid: particulate/powder, Dark blue in colour
Specific details on test material used for the study:
Type: Main Constituent of the test substance
Test material form: solid: particulate/powder, dark blue in colour
SMILES: Clc3cc4C(=O)c2ccc9c1c(c(Cl)cc(c12)c4cc3)c6c(Cl)cc7c5ccc(Cl)cc5C(=O)c8cc(Cl)c9c6c78

Study design

Analytical method:
other: Not applicable

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
ca. 12.447
Remarks on result:
other: QSAR Pridicted value

Any other information on results incl. tables

KOWWIN v1.68 (part of EPI Suite) predicted that the Log Kow = 12.4469

Applicant's summary and conclusion

Conclusions:
The partition coefficient log Pow of the test item was estimated to be: log Pow = 12.4469 by KOWWIN v1.68 (part of EPI Suite)
Executive summary:

In a preliminary test the octanol solubility of the test item was checked. Because of the low solubility of the test item in water and in n-octanol the HPLC method or the flask method would be the appropriate method for the determination of the partition coefficient. This method could not be applied because the test item was not soluble in any applicable solvent. Therefore there was no appropriate analytical method for the determination of the content of the test item. Thus the partition coefficient (n-octanol/water) was estimated based on calculation with the program KOWWIN v1.68 (part of EPI Suite)

The partition coefficient log Pow of the test item was estimated to be: log Pow = 12.4469 by KOWWIN v1.68 (part of EPI Suite)