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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 and falling into its applicability domain, with adequate and reliable documentation / justification
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 v1.86 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: C3OC3CN(CC4CO4)Cc1cccc(CN(CC5CO5)CC2CO2)c1
Key result
Type:
log Pow
Partition coefficient:
-0.341
Temp.:
25 °C
Remarks on result:
other: The substance falls within the applicability domain of the model.

Table: KOWWIN results

TYPE

 NUM

 LOGKOW FRAGMENT DESCRIPTION

 COEFF

 VALUE

Frag

10

 -CH2- [aliphatic carbon]

0.4911

4.911

Frag

4

 -CH [aliphatic carbon]

0.3614

1.4456

Frag

4

 -O- [oxygen, aliphatic attach]

-1.2566

-5.0264

Frag

2

 -N< [aliphatic attach]

-1.8323

-3.6646

Frag

6

 Aromatic Carbon

0.294

1.764

Const

 

 Equation Constant

 

0.229

Log Kow = -0.3414

Description of key information

The log Kow of the test substance is calculated to be -0.3414 (KOWWIN v1.68 estimate)

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.341
at the temperature of:
25 °C

Additional information

The partition coefficient could not be determined experimentally, because the substance is unstable in water. 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 -0.3414. As the substance falls within the applicable domain of the model, this value is used for the chemical safety assessment.