Reaction mass of (E)-3-methylcyclotetradec-5-en-1-one and (Z)-3-methylcyclotetradec-5-en-1-one

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

January 9 2004 to May 13 2004

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

conducted under GLP conditions

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Version / remarks:

1989

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Aspect: colourless to pale yellow liquid
Lot No: TQT 0300497
Purity (GC):
- 65.7 % (E isomer)
- 25.2 % (Z isomer)
Expiration date: November 28, 2004

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

5.6

Temp.:

35 °C

Remarks on result:

other: pH not measured during testing

Details on results:

The determination was performed at 35 °C (temperature of the column), but the value obtained above can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances log Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.

Karmalone	tR1	tR2	tRm	k	log k	log Pow
	17.050	17.022	17.036	8.9568	0.9522	5.6

tR1, tR2, tRm : retention times (1rst measurement, 2nd measurement, average)

k = (tR/t0)-1 : capacity factor, to: "dead time", i.e. retention time of thiourea

Linear regressionparameters:                   log Pow = a * log k+b

 Correlation coefficientr=       0.9959                             a= 3.5672                b =2.2498

Conclusions:

Though KARMALONE is composed of two isomers, the chromatogram shows only one peak at retention time 17.0 minutes, corresponding to a partition coefficient (log value) of 5.6.

Therefore:

Partition coefficient n-octanol/water of KARMALONE : log Pow= 5.6 .

The partition coefficient estimated with KOWWIN software (Syracuse Research Corporation, Syracuse, NY, USA) is 5.26. This is in rather good agreement with the experimental value.

Executive summary:

The Partition Coefficient n-octanol/water of KARMALONE was determined by the Reverse Phase High Performance Liquid Chromatographic Method according to the OECD Guidelines for Testing of Chemicals, Method No. 117.

 

The result is:

 

Partition coefficient n-octanol/water of KARMALONE: log Pow = 5.6 .

Description of key information

The Partition Coefficient n-octanol/water of KARMALONE was determined by the Reverse Phase High Performance Liquid Chromatographic Method according to the OECD Guidelines for Testing of Chemicals, Method No. 117.

 

The result is:

 

Partition coefficient n-octanol/water of KARMALONE: log Pow = 5.6 .

Key value for chemical safety assessment

Log Kow (Log Pow):

5.6

at the temperature of:

35 °C

Additional information

The determination was performed at 35 °C (temperature of the column), but the value obtained above can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances log Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the sameway.

According to the EU CLP regulation (No 1272/2008 and its adaption 286/2011), Chronic 1 classification should apply to Cosmone based on daphnia EC50 below 1mg/L and log Kow (= log Pow) > 4.