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EC number: 201-121-3
CAS number: 78-50-2
The calculated adsorption coefficient (Koc) from MCI method was 5.21 x 105 L/kg (log Koc = 5.72).
adsorption coefficient of the test substance was calculated using EPI
Suite’s KOCWIN software. Estimation of Koc by using
reverse phase HPLC method is only applicable to the test substances with
log Koc value ranging from 1.5 to 5.0 (OECD Guidelines No.
121, page 3, paragraph 9). Under the reverse phase HPLC conditions used
for the study, a compound with a log Koc value of 5 should
elute out around 24.5 minutes. However, the test substance did not elute
out within 60 minutes. Therefore, its Koc value cannot be
determined by using reverse phase HPLC. Instead, the adsorption
coefficient of the test substance was calculated using EPI Suite’s
KOCWIN software. The KOCWIN estimates Koc using two methods:
the molecular connectivity index (MCI) and a log Kow based
method. The MCI method is more robust and been in use longer. Fragment
corrections are applied in this method. The calculated adsorption
coefficient (Koc) from MCI method was 5.21 x 105 L/kg
(log Koc= 5.72) (Rivera C, 2014).
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