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EC number: 232-077-3
CAS number: 7785-26-4
Information for MCI and Kow appproaches
(KocWIN 2.0) are given through attached QMRF and QPRF documents.
Koc has been predicted by KOCWIN v2.00
from EPISUITE 4.0 software.
The Koc of substance (-)-alpha-pinene
predicted from the log Kow value is 7421 L/kg.
The Molecular Connectivity Index
method predicted the following Koc for (-)-alpha-pinene: 1020 L/kg.
The derivation of Koc from Kow values as
described in the TGD (2003) is reported as a usable valid model by ECHA,
which fulfilled all OECD principles.
1. A defined endpoint
Adsorption coefficient (Koc).
2. An unambiguous algorithm
19 models have been developed for different
chemical classes (see table 4 of the TGD part III).The chemical class
“predominantly hydrophobics” is defined as compounds containing only
carbon, hydrogen and halogen (F, Cl, Br, I) atoms, “nonhydrophobic
chemicals” being all chemicals that cannot be classified as
predominantly hydrophobics. Fourteen class-specific QSAR models were
produced for all nonhydrophobic classes of chemicals, in order to give
more appropriate equations. The test substance is considered non
hydrophobics. The corresponding equation is log Koc = 0.52*log Kow +
3. A defined domain of applicability
The applicability domain of the sorption
models developed by Sabljic and Güsten (1995) depends on the considered
chemical class, and is based on logKow range (see table 5 of the TGD
part III). The substance is within the validity domain of predominantly
4. Appropriate measures of
goodness-of-fit, robustness and predictivity
For predominantly hydrophobics: n (number of
data) = 81; R² (correlation coefficient) = 0.89; s.e. (standard error of
estimate) = 0.45.
5. A mechanistic interpretation, if
Koc has been predicted by calculations
from log Kow using equations of Sabljic and Güsten (1995) for non
The predicted Koc of (-)-alpha-pinene
is 2184 L/kg.
Koc has been estimated by 3 QSAR methods conducted on (-)-alpha-pinene: 1. with KOCWIN from EPISUITE 4.0 using CAS number as input and the Molecular Connectivity Method (MCI) = 1020 L/kg;2. with KOCWIN from EPISUITE 4.0 using experimental Log Kow and CAS number as input = 7421 L/kg;3. from experimental log Kow with equation of Sabljic and Güsten (1995) for non hydrophobic susbtances as reported in TGD (2003) = 2184 L/kg.The geometric mean of the 3 Koc predicted values is considered for chemical safety assessment = 2547 L/kg.
ECHA Guidance (chapter R.7.a, paragraph
R.7.1.15) recommends calculating the Koc endpoint value as
the geometric mean of results obtained by means of QSARs.
This geometric mean value is
considered as the endpoint defining the substance for adsorption and is
used as input parameter for Environmental Risk Assessment.
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