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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018-08-02
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:
The test substance is an ionic compound with high water solubility and therefore the hazard for adsorption and bioaccumulation is generally considered as low. Furthermore, valid experimental data on the partition coefficient octanol / water of the test substance were not available. Therefore, QSAR estimation is considered sufficient for a regulatory conclusion. Please refer to QPRF/QMRF documentation for detailed information on model suitability.
Qualifier:
according to guideline
Guideline:
other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
May 2008
Principles of method if other than guideline:
QSAR prediction using KOWWIN v1.68 of EpiSuite v4.1. QSAR calculation is based on the fragment constant methodology.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: C1CCC(CC1)NS(=O)(=O)O([Na])
Type:
log Pow
Partition coefficient:
-2.63
Temp.:
20 °C
Remarks on result:
other: pH not available in QSAR prediction
Details on results:
see QPRF/QMRF
Conclusions:
The estimated log Pow of –2.63 for the test item is low and suggests hydrophilic properties associated with a low potential for adsorption and bioaccumulation.
Executive summary:

In general, KOWWIN makes log P estimates that are "corrected for ionization"; that is, KOWWIN estimates apply to compounds that are predominantly in a non-ionized form. However, there are exceptions; in particular, estimates for compounds considered "ion pairs" such as sodium salts. Effectively, the estimate for the test item is an estimate for ionized cyclohexylsulfamic acid with an additional contributing factor for the sodium counterpart. This approach is considered reasonable. The model result for the test item with a log P value of -2.63 matches the general behaviour of ionic compounds in a polar (water) and non-polar (octanol) environment.

The test item is inside the applicability domain of the model and the final result is considered adequate for a regulatory conclusion.

Description of key information

The estimated log Pow for the test item is –2.63.

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.63
at the temperature of:
20 °C

Additional information

In general, KOWWIN makes log P estimates that are "corrected for ionization"; that is, KOWWIN estimates apply to compounds that are predominantly in a non-ionized form. However, there are exceptions; in particular, estimates for compounds considered "ion pairs" such as sodium salts. Effectively, the estimate for the test item is an estimate for ionized cyclohexylsulfamic acid with an additional contributing factor for the sodium counterpart. This approach is considered reasonable. The model result for the test item with a log P value of -2.63 matches the general behaviour of ionic compounds in a polar (water) and non-polar (octanol) environment.

The test item is inside the applicability domain of the model and the final result is considered adequate for a regulatory conclusion.