Reaction product of 3,9-dibromobenzanthrone condensed with 2 equivalents of 1-aminoanthraquinone, subsequently further condensed under oxidative conditions

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

April 28, 2015 - April 29, 2015

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

QSAR prediction
In a preliminary test the octanol solubility of the test item was checked. Because of the low solubility of the test item in water (see project 20150043.05) 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)

Reason / purpose for cross-reference:

reference to same study

Remarks:

experimental part

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 (see project 20150043.05) 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

Partition coefficient type:

octanol-water

Analytical method:

other: Not applicable

Key result

Type:

log Pow

Partition coefficient:

12.23

Remarks on result:

other: Temp. and pH not specified

The partition coefficient was calculated with the program KOWWIN v1.68 (part of EPI Suite)to be: log P_OW = 12.23.

 

Conclusions:

The partition coefficient log Pow of the test item was estimated to be: log Pow = 12.23

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 (see project 20150043.05) 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 (n-octanol/water) was estimated based oncalculation with the program KOWWIN v1.68 (part of EPI Suite)

The partition coefficient log Powof the test item was estimated to be:

                                                         log POW=12.23

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

April 28, 2015 - April 29

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Remarks:

Log Pow calculation

Reason / purpose for cross-reference:

reference to other study

Remarks:

water solubility

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

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 (see project 20150043.05) 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:

flask method

Partition coefficient type:

octanol-water

Analytical method:

other: due to the insolubility of the test substance in water or organic solvents, no appropriate analytical method is available

Type:

log Pow

Remarks on result:

not determinable

Remarks:

due to the insolubility of the test substance in any solvent, an analytical determination of the log Pow is not possible

Result

Preliminary visual estimation of the n-octanol solubility

A defined amount of 2.2 mg of the test item was stirred with increasing volumes of n‑octanol at room temperature and visually checked for any undissolved parts. As the test-mixtures showed a turbidity, the 2^nddilution step was filtrated over double HPLC-filters, in order to decide whether the test item was dissolved or not.

Table1:Results of the preliminary visual estimation of the n-octanol solubility

Amount of test item / mg	Added volume of n-octanol / mL	Total volume of n-octanol / mL	Stirring time / h	Appearance of mixture
2.2	10	10	2.5	Turbid, slightly black
	90	100	19	Turbid slightly black, after filtration clear slightly yellow

According to the preliminary test, the solubility of the test item in n-octanol is below 22 mg/L.

Discussion

Because of the low solubility of the test item in water (see project 20150043.05) 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 was calculated with the program KOWWIN v1.68 (part of EPI Suite)to be: log P_OW = 12.23. (see RSS for QSAR calculation)

 

Executive summary:

The partition coefficient (n-octanol/water) could bot be analytically determined.

Description of key information

Key value was determined by estimated based on calculation with the program KOWWIN v1.68 (part of EPI Suite).

Key value for chemical safety assessment

Log Kow (Log Pow):

12.23

at the temperature of:

25 °C

Additional information

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).