Registration Dossier
Registration Dossier
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EC number: 947-906-0 | CAS number: -
Partition coefficient
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:
- 2 012
- 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 substance name:
- Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, chloro derivatives
- EC Number:
- 215-378-4
- EC Name:
- Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, chloro derivatives
- Cas Number:
- 1324-54-5
- Molecular formula:
- C34H11Cl5O2
- IUPAC Name:
- Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, chloro derivatives
- Test material form:
- solid: particulate/powder
- Details on test material:
- solid: particulate/powder, Dark blue in colour
Constituent 1
- 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)
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