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EC number: 204-427-5
CAS number: 120-80-9
In two studies (Garst & Wilson 1984, Garst
1984), the partition coefficient of catechol was determined by HPLC, following
a method close to OECD 117 guideline. Three logPow values were reported at
25 °C: 0.88, 0.9 and 0.95. They were very close to the literature data
cited in the publications: 0.84 - 1.01 at 25°C.
Below are the detailed results provided by
LOGKOW FRAGMENT DESCRIPTION
—OH [hydroxy, aromatic attach]
Log Kow = 1.0326
The molecular weight of catechol is 110.111
g/mol, hence within the estimation domain of the validation set (27.03 -
991.15 g/mol). All the functional groups are included in the list of
descriptors, and the occurrence of each fragment is below the maximum
number in the training/validation sets:
The partition coefficient of catechol was
estimated using the recommended QSAR model KOWWIN. The substance is
within the applicability domain (i.e. molecular weight and descriptors).
The calculated result is: Log Kow = 1.03.
Partition coefficient range: 0.84 to 1.03.
Several experimental and estimated results
give consistent values. One of the experimental study, divided in two
publications (Garst & Wilson 1984, Garst 1984), was selected as a key
study, while the others (experimental and calculated results) were
selected as supporting studies. An average of all the Klimisch 2 data
was calculated to obtain the key value for chemical safety assessment.
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