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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
other: experimental study leading to calculation with EpiWin
Remarks:
Because of the low solubility of the test item in water and in n-octanol, analytical determination of the partition coefficient according to guidelines was not possible. Thus the partition coefficient was calculated with the program KOWWIN v1.68
Adequacy of study:
key study
Study period:
April 28, 2015 - April 29, 2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Clc1cc2C(=O)c3ccccc3C(=O)c2c4Nc5c(Cl)cc6C(=O)c7ccccc7C(=O)c6c5Nc14

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: log Kow
- Unambiguous algorithm: see attachment section "Methodology"
- Defined domain of applicability: see attachment section "Accuracy & Domain"
- Appropriate measures of goodness-of-fit and robustness and predictivity: see attachment section "Accuracy & Domain"
- Mechanistic interpretation: based on MW range and number of fragments

5. APPLICABILITY DOMAIN
- Descriptor domain: see attachment section "Accuracy & Domain"
- Structural and mechanistic domains: see attachment section "Accuracy & Domain"
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
The molecular weight and number of fragments lie well within the training dataset
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
not applicable
Principles of method if other than guideline:
The partition coefficient was calculated with the program KOWWIN v1.68 (part of EPI Suite):
Because of the low solubility of the test item in water and in n-octanol, analytical determination of the partition coefficient according to guidelines was not possible. Thus the partition coefficient was calculated with the program KOWWIN v1.68
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Analytical method:
other: due to the insolubility of the test item in aqueous or organic solvents, there is no analytical determination possible
Key result
Type:
log Pow
Partition coefficient:
ca. 9
Remarks on result:
not determinable because of methodological limitations
Remarks:
calculated
Details on results:
The partition coefficient was calculated.

Preliminary visual estimation of the n-octanol solubility

Defined amounts of the test item were 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 2nddiluted mixture (3 mg/100 mL) was filtrated over double HPLC-filter, 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

3.0

10

10

2.5

Turbid, slightly blue

90

100

19

Turbid slightly blue; after filtration: clear, slightly violet

According to the preliminary test, the solubility of the test item in n-octanol is below 30 mg/L (without correction for the purity).

Discussion

Because of the low solubility of the test item in water (see project 20150044.05) and in n-octanol the HPLC method or the flask method would be the appropriate method for the determination of the partition coefficient. However, 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 concentration of the test item. Thus the partition coefficient was calculated with the program KOWWIN v1.68 (part of EPI Suite)to be: log KOW = 9.02.

Executive summary:

Because of the insolubility of the test item in any applicable solvent an experimental determination of the partition coefficient was not possible. Therefore 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 Powof the test item was estimated to be:

                                                          log POW=9.0

Description of key information

The partition coefficient of the test item was calculated to log Kow = 9.02

Key value for chemical safety assessment

Log Kow (Log Pow):
9
at the temperature of:
20 °C

Additional information

Because of the insolubility of the test item in any applicable solvent an experimental determination of the partition coefficient was not possible. Therefore 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 Kowof the test item was estimated to be:

                                                          log KOW=9.0