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EC number: 237-696-2 | CAS number: 13927-77-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Remarks:
- KOWWIN v1.68
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- Structural fragments identified not represented in the training set
- Justification for type of information:
- Estimation of the partition coefficient using KOWWIN v1.68. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.
- Principles of method if other than guideline:
- KOWWIN v1.68 prediction for the partition coefficient.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - SMILES: [Ni](SC(=S)N(CCCC)CCCC)SC(=S)N(CCCC)CCCC
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.438
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance does not (completely) fall within the applicability domain of the model.
- Remarks:
- Structural fragments identified not represented in the training set
Reference
Table: KOWWIN results
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
12 |
-CH2- [aliphatic carbon] |
0.4911 |
5.8932 |
Frag |
2 |
-N< [aliphatic attach] |
-1.8323 |
-3.6646 |
Frag |
2 |
-S- [aliphatic attach] |
-0.4045 |
-0.8090 |
Frag |
2 |
N-C(=S)-S [linear] |
1.2000** |
2.4000 |
Frag |
1 |
Miscellaneous Metal [Ni,Cu,Zr,Be] |
-0.8000** |
0.8000 |
Const |
|
Equation constant |
|
0.2290 |
Note: An estimated coefficient (**) used
Log Kow = 5.4378
Description of key information
The log Kow of the test substance is calculated to be 5.44 (KOWWIN v1.68 estimate)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.44
- at the temperature of:
- 25 °C
Additional information
The partition coefficient could not be determined experimentally, because the substance is poorly soluble in water and in octanol. Therefore, KOWWIN v1.68 data was generated on the test substance to estimate the log Kow. The QSAR model predicts that the log Kow is 5.44. As supporting information, the partition coefficient of 4.73 of analogous substance CDBC was provided.
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