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EC number: 807-040-5
CAS number: 4538-42-5
Validity of the model:
1. Defined Endpoint:
Organic carbon partition coefficient, given as logarithmic Koc and Koc
2. Unambigous algorithm: The
molecule is first classified as a Non-polar substance. The number of
times of the fragments that occurs in the structure of the substance
applied by the program is verified. For estimation of logKoc according
to the logKow method the estimated logKow of 2.7 as calculated by the
program was used.
3. Applicable domain:
With a molecular weight of 154.2 g/mole the substance is within the
range of the training set (32 - 665 g/mole) as well as in the validation
set (27 - 991 g/mole). Regarding the structure of PDI, the fragment
descriptors found by the program are complete.
4a. Statistical characteristics
(MCI method): N
training set without corrections = 69; N training set with correction =
447; N validation set = 158; Correction coefficient of the total
training set without corrections r² = 0.967; Correlation coefficient of
the total training set with corrections r² = 0.900; Correlation
coefficient of the total validation set r² = 0.850.
(Kow method): N
training set without corrections = 68; N training set with correction =
447; N validation set = 150; Correction coefficient of the total
training set without corrections r² = 0.877; Correlation coefficient of
the total training set with corrections r² = 0.855; Correlation
coefficient of the total validation set r² = 0.778.
5. Mechanistic interpretation: Log
Koc is estimated based on the likeliness of a substance for sorption to
surfaces of soil/sediment particles. The log Koc is a physical inherent
property used extensively to describe a chemical's likeliness to adsob
to organic carbon.
6. Adequacy of prediction:
The result falls within the
applicability domain described above and the estimation rules applied
for the substance appear appropriate.
The organic carbon partition
coefficient (Koc) was predicted using the QSAR calculation of the
Estimation Program Interface (EPI) Suite v 4.11. The Koc was estimated
to be 220.3 L/kg (logKow method), and 2644 L/kg (MCI method). The
results relate to the unaffected molecule of PDI as any decomposition
(e.g. hydrolysis) of PDI is not taken into account by the program.
The QSAR determination of the carbon partition coefficient for PDI using the model KOCWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed values of 220.3 L/kg (logKow method) and 2644 L/kg (MCI method) for the unaffected molecule of PDI as any decomposition (e.g. hydrolysis) of PDI is not taken into account by the program (Allmendinger, 2016).
The calculated value is only of theoretical interest as the substance
hydrolyses quickly with a half-life of <5 minutes at 20°C.
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