Trehalose

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

27.02.2018

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:

1. SOFTWARE

EPI suite Version 4.11

2. MODEL (incl. version number)

KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

(C(C(O)C(O)C1O)CO)C1OC(OC(C(O)C2O)CO)C2O


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Documentation of the methods (including literature references) is available within the software tool.

5. APPLICABILITY DOMAIN

Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that log P estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed.  These points should be taken into consideration when interpreting model results.

6. ADEQUACY OF THE RESULT
The prediction is done for the endpoint in question. Therefore the results are treated as adequate.

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR calculation using well established software tool

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

only in silico calculation

Key result

Type:

log Pow

Partition coefficient:

ca. -5.48

Temp.:

25 °C

Conclusions:

Using Epiwin v. 4.1, the Log Kow is determined to be - 5.48.

Description of key information

one calculation method done,

one experimental study available

For safety assessment, a value of 0 is used.

Key value for chemical safety assessment

Log Kow (Log Pow):

0

at the temperature of:

25 °C