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Partition coefficient

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Description of key information

Log Kow (range): >= 3.66 to <= 4.72 at 25 °C; ca. pH 7, QSAR Prediction - Block Method Approach - KOWWIN v1.68, Firmenich SA 2016

Key value for chemical safety assessment

Additional information

QSAR Predictions KOWWIN v1.68 model, 2016 - Log Kow range (all constituents): >= 3.66 - <= 4.72; 25 °C and ca. pH 7

The range of constituents Log Kow was as follows for each block assigned by expert judgement, structure and/or predicted physicochemical properties – of the selected representative structures:

C10-branched (n ≤2): Log Kow = 3.66 – 3.73

C11-branched (n >2): Log Kow = 4.08

C11-branched (n ≤2): Log Kow = 4.16 – 4.23

C12-branched (n >2): Log Kow = 4.57

C12-branched (n ≤2): Log Kow = 4.65 – 4.72

 

References for further information:

1. QMRF Title: KOWWIN v1.68 : n-Octanol/Water Partition Coefficient (Log Kow), version 1.01; dated: 01-09-2015

2. QPRF Title: Substance: Acetic acid, C8-10-branched alkyl esters, C9-rich using the model KOWWIN v1.68 for the endpoint: Partition Coefficient (Log Kow) utilising the Block Method Approach, report dated: 05-06-2016

 

In accordance with REACH Regulation (EC) No. 1907/2006 Annex VII, column 2 section 7.8 the study does not need to be conducted if the test cannot be performed (e.g. has a high surface activity) and/or under REACH Regulation (EC) No. 1907/2006 Annex IX, section 2: testing is technically not possible. A calculated value for log P as well as details of the calculation method is provided. Provision of measured experimental log Kow for all constituents has been determined as not technically possible under guideline OECD TG 117 HPLC method due to surface activity (surfactancy). Measurement is not possible by other methods such as OECD TG 123 slow stir method due to an inability to generate an appropriate analytical method in both aqueous and organic (n-octanol) phases; on the basis that the substance is a UVCB substance and a homologous mass of multiple branched alkyl acetate esters. It is not possible to generate a method with which to separate and quantify the individual constituents (isomeric branched alkyl acetate esters) and which may be used to quantify the presence in each phase at an adequate level required under the guideline. The applicant adapts the information by providing a calculated value for log P. According to ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.8.4, October 2015) the study does not need to be conducted.