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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
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
1. SOFTWARE
Estimation Programs Interface (EPI) SuiteTM
Copyright 2000-2011 United States Environmental Protection Agency for EPI SuiteTM

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
OCCN1CCOC1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

The intended application domain is organic chemicals
Principles of method if other than guideline:
calculated using EpiSuite 4.10 (US EPA, 2008)
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
CAS Number: 20073-50-1
SMILES : OCCN1CCOC1
CHEM   :
MOL FOR: C5 H11 N1 O2
MOL WT : 117.15
Key result
Type:
log Pow
Partition coefficient:
ca. -1.26
Temp.:
25 °C
pH:
ca. 7.4
Remarks on result:
other:
Remarks:
calculated with Kow win v.1.68

CAS Number: 20073-50-1

SMILES : OCCN1CCOC1

CHEM   :

MOL FOR: C5 H11 N1 O2

MOL WT : 117.15

_________________________________________________

Log Octanol-Water Partition Coef (SRC):

   Log Kow (KOWWIN v1.68 estimate) =  -1.26

Conclusions:
Using EPA's standard modelling method KOWWIN 1.68, the partition coefficient of n-hydroxyoxazolidin is determined to be -1.26 at 25 °C.
Executive summary:

Using  EPA's standard modelling method KOWWIN 1.68, the partition coefficient of n-hydroxyoxazolidin is determined to be -1.26 at 25 °C.

NOTE: Any of data in this dataset are disseminated by the European Union on a right-to-know basis and this is not a publication in the same sense as a book or an article in a journal. The right of ownership in any part of this information is reserved by the data owner(s). The use of this information for any other, e.g. commercial purpose is strictly reserved to the data owners and those persons or legal entities having paid the respective access fee for the intended purpose.

Description of key information

Log Pow -1.26, calculated with KOWWIN v1.68 (Evonik Röhm GmbH, 2017)

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.26

Additional information

Using  EPA's standard  modelling method, the partition coefficient of n-hydroxyoxazolidin is determined to be -1.26.

NOTE: Any of data in this dataset are disseminated by the European Union on a right-to-know basis and this is not a publication in the same sense as a book or an article in a journal. The right of ownership in any part of this information is reserved by the data owner(s). The use of this information for any other, e.g. commercial purpose is strictly reserved to the data owners and those persons or legal entities having paid the respective access fee for the intended purpose.