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EC number: 205-459-2 | CAS number: 141-12-8
Information for MCI and Kow approaches (KocWIN 2.0) are given through attached QMRF and QPRF documents.
Koc value of CAS 141-12-8 has been assessed by using the KOCWIN v2.00 software. The results are as following:
- Kow approach --> log Koc = 3.06, Koc (L/kg) = 1151
- MCI approach; log Koc = 2.70 , Koc (L/kg) = 503
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 + 1.02
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 non hydrophobics.
4.Appropriate measures of goodness-of-fit, robustness and predictivity:
For non hydrophobics: n (number of data) = 390; R² (correlation coefficient) = 0.63; s.e. (standard error of estimate) = 0.56.
5.A mechanistic interpretation, if possible:
Koc value of CAS 141-12-8 has been assessed by the use of TGD Part III table 4. The results are shown below:
- TGD non hydrophobic approach, log Koc = 3.09, Koc (L/kg) = 1229.
NERYL ACETATE exhibits a Koc of 893 L/kg, estimated by the use of three QSAR Methods.
There are no experimental value for adsorption/desorption. Estimated values have been generated by QSAR Methods. The calculation methods and Koc values are reported here below:
Estimation of log Koc by TGD (2003) - Equation for non hydrophobic substances: log Koc = 3.09, Koc = 1229 L/kg.
MCl Method from KOCWIN v2.00: log Koc = 2.70, Koc = 503 L/kg.
Log Kow Method from KOCWIN v2.00 (Input log Kow = 2.76): log Koc = 3.06, Koc = 1151 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. Therefore, a key value for chemical safety assessment is calculated by the geometric mean of the values cited above.
Geometric mean of Koc = 893 L/kg.
This gives a log Koc = 2.95.
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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