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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
8/31/2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The information is derived from a reliable non-GLP in-house study according to OECD TG 117 (HPLC).
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
3.8
Temp.:
25 °C
Remarks on result:
other: pH is not considered critical in absence of acidic or basis properties
Details on results:
The pH is assessed not to be critical based on the absence of acidic and basic structural features of Fleuramone in its molecular structure.
Two peaks were were seen in the HPLC chromatogram relating to log Kow 3.8 and 4.3. The higher log Kow value is considered to be due to the impurity of Pseudofleuramone. This impurity has an additional double bond and is therefore much easier to detect compared to Fleuramone, despite having a concentration of < 1%. The calculated log Kow of Pseudofleuramone is higher than of Fleuramone: 4.2 and 4.00, respectively, using EpiSuite. For the risk assessment the log Kow of 3.8 is used because this is value for Fleuramone.
The chemical name of Pseudo fleuramone is: (2E)-2-heptylidenecyclopentan-1-one and the Smiles is: O=C1CCC/C1=C\CCCCCC (both derived with Chemsketch).
Conclusions:
The partition coefficient of Fleuramone has been determined as log P = 4.1 at 25°C in a study equivalent to OECD Guideline 117 (HPLC method) in a reliable non-GLP study.
Executive summary:

The partition coefficient of Fleuramone has been determined to be 3.8 according to OECD Guideline 117 (HPLC Method). Two peaks were seen in the HPLC chromatogram relating to log Kow 3.8 and 4.3. The higher log Kow value is considered to be due to the impurity of Pseudofleuramone. This impurity has an additional double bond and is therefore much easier to detect compared to Fleuramone, despite having a concentration of < 1%. The calculated log Kow of Pseudofleuramone is higher than of Fleuramone: 4.2 and 4.00, respectively, using EpiSuite. For the risk assessment the log Kow of 3.8 is used because this is value for Fleuramone.

The chemical name of Pseudo fleuramone is: (2E)-2-heptylidenecyclopentan-1-one and the Smiles is: O=C1CCC/C1=C\CCCCCC (both derived with Chemsketch).

Description of key information

The partition coefficient ofFleuramone is3.8 accordingto OECD Guideline 117 (HPLC Method).

Key value for chemical safety assessment

Log Kow (Log Pow):
3.8
at the temperature of:
25 °C

Additional information

The partition coefficient of Fleuramone is 3.8 according toOECD Guideline 117 (HPLC Method). Two peaks were seen in the HPLC chromatogram relating to log Kow 3.8 and 4.3. The higher log Kow value is considered to be due to the impurity of Pseudofleuramone. This impurity has an additional double bond and is therefore much easier to detect compared to Fleuramone, despite having a concentration of < 1%. The calculated log Kow of Pseudofleuramone is higher than of Fleuramone: 4.2 and 4.00, respectively, using EpiSuite. For the risk assessment the log Kow of 3.8 is used because this is value for Fleuramone.

The chemical name of Pseudo fleuramone is: (2E)-2-heptylidenecyclopentan-1-one and the Smiles is: O=C1CCC/C1=C\CCCCCC (both derived with Chemsketch).