Esterification product of Nonanoic acid with C9-11, C10-rich alcohols, branched

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 5-6, 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

test procedure in accordance with generally accepted scientific standards and described in sufficient detail

Qualifier:

no guideline followed

Principles of method if other than guideline:

The test item is a mixture of isomers and homologues of different molar masses. It is evident that each of the single components shows different properties, in particular concerning partition coefficient n-octanol/water. lt can be expected that the different components show different distributions between the n-octanol phase and the water phase. Due to this, the determination of log Pow corresponding to OECD TG 107 (shake flask method) is not feasible. The test item cannot be chromatographed under the prescribed conditions, so the determination of log Pow according to OECD TG 117 (HPLC method) is not feasible as well.

- Principle of test: The log Pow was estimated from the single solubilities of the test item in n-octanol and in water.

- Short description of test conditions: At room temperature the test item is liquid.

- Parameters analysed:
water solubility: determined via TOC measurements in the water phases of the flask method applying two different sample sizes (different amounts of surplus: 1 g/L and 5 g/L).
n-octanol solubility: A method described in the external method EM/00408/01 from Competence Center Analytics, BASF SE was applied to investigate complete miscibility: The test item and n-octanol were mixed in different ratios (ratio 1:9, 1:1 and 9:1) and after shortly shaking by hand at 23°C the preparations were visually checked. Afterwards the solutions were tempered at 20°C overnight.

GLP compliance:

yes (incl. QA statement)

Remarks:

Competence Center Analytics, BASF SE, 67056 Ludwigshafen, Germany

Type of method:

estimation method (solubility ratio)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: 0011440677

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: ambient temperature

Analytical method:

other: not applicable

Key result

Type:

log Pow

Partition coefficient:

>= 6

Temp.:

23 °C

Remarks on result:

other: no pH value was documented

Details on results:

The test item is miscible with n-octanol at room temperature (20°C and 23°C) in any ratio. With a water solubility of 0.9 mg/L and a solubility of ≥ 900g/L in n-octanol (corresponds to the sample size 90g/100g), the log Pow was estimated from the single solubilities.

Description of key information

The log Pow was estimated from the single solubilities in n-octanol and in water.

Key value for chemical safety assessment

Log Kow (Log Pow):

6

at the temperature of:

20 °C

Additional information

The partition coefficient was determined by calculation from the individual solubilities in octanol and water. The log Pow was established to be ≥6 at 20 °C.