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EC number: 232-479-9 | CAS number: 8050-26-8
Calculated log Koc values for rosin esters range from 2.86 to 3.94 for mono-esters, 6.79 to 8.8 for di-esters, 11.94 to 13.93 for tri-esters and
17.20 to 18.98 for tetra-esters.
A measured Koc value of >4.46 is available for resin acids and rosin acids, esters with diethylene glycol (Safepharm Laboratories, 1997a). The Koc was measured using the HPLC method and is considered reliable.
Log Koc values were estimated for representative structures of mono, di, tri and tetra ester substances using the US EPA's EPISuite model KOCWIN. In this model, two separate estimation methodologies are used: (1) estimation using first-order Molecular Connectivity Index (MCI) and (2) estimation using log Kow (octanol-water partition coefficient). The applicability domain of the KOCWIN model is based on MW of 447 training set compounds (minimum MW: 32.04, maximum MW: 665.02, average MW: 224.4). Predictions obtained by the two methods are in good agreement for all the components; the average value obtained from the two programs is reported. Calculated log Koc values for rosin esters range from 2.86 to 3.94 for mono-esters, 6.79 to 8.8 for di-esters, 11.94 to 13.93 for tri-esters and 17.20 to 18.98 for tetra-esters.
Although some of these constituents are outside the domain of the QSAR model, the QSAR approach is considered to be appropriate as a screening assessment.
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