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EC number: 946-570-2
CAS number: -
The partition coefficient of the test item
was estimated using the recommended QSAR modeliSafeRat®,
based-Fragment Approach’(RFA) method. The substance is
within the applicability domain (MW, descriptors).
log Kow = range of constituents 2.2 -7.3.
A Quantitative Structure-Property
Relationship (QSPR) model was used to calculate the noctanol/water
partition coefficients of the consituents of the test item Cistus orgabic
oil, a Natural Complex Substance. This QSPR model has been validated as
a QSAR model to be compliant with the OECD recommendations for QSAR
modeling (OECD, 2004) and predicts the endpoint value which would be
expected when testing the substance under experimental conditions in a
laboratory following the Guideline for Testing of Chemicals No. 107,
"Partition Coeficient (n-octanol/water): Shake Flask Method" and No. 123
"Partition Coeficient (n-octanol/water): Slow Stirring Method”.
The constituents are within the
applicability domain (MW, descriptors).
Finally the logKOW of 24 components
(covering more than 71% of the composition of the substance) has been
determined to be between 2.2 and 7.3 at 25°C.
24 major components of the substance (more
than 71% of the composition) ranging between 2.2 and 7.3 at 25°C
(estimated by QSAR).
No study was conducted on the oil itself.
The test item is a natural complex substance
(NCS). It is a mixture of several constituents, but 24 of them represent
more than 71% of that mixture.
The partition coefficient of the 24 major
constituents of the test item were estimated using the QSAR modeliSafeRat®,
based on Regression
based-Fragment Approach’(RFA) method. The constituents of
the substance are within the applicability domain (MW, descriptors).
The log KOW of constituents are predicted as
Constituents : logKow at 25°C
Constituent 1 : 4.8
Constituent 2 : 4.9
Constituent 3 : 6.8
Constituent 4 : 2.2
Constituent 5 : 4.2
Constituent 6 : 4.9
Constituent 7 : 4.2
Constituent 8 : 2.4
Constituent 9 : 3.9
Constituent 10 : 4.4
Constituent 11 : 6.5
Constituent 12 : 4.6
Constituent 13 : 6.8
Constituent 14 : 3.0
Constituent 15 : 6.3
Constituent 16 : 4.5
Constituent 17 : 2.8
Constituent 18 : 2.5
Constituent 19 : 4.6
Constituent 20 : 3.3
Constituent 21 : 6.8
Constituent 22 : 7.3
Constituent 23 : 4.5
Constituent 24 : 4.5
Considering that as a UVCB with constituents
of different log KOW, the global logKOW of the test item will depend on
the composition and the loading rate (with varying ratio of constituents
in the dissolved phase), we considered the logKOW of the 24 components
ranging between 2.2 and 7.3 mg/L and no single key value was retained
(nor calculated weighted logKOW nor worst-case)
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