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Partition coefficient

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Reference
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

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.