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Diss Factsheets

Administrative data

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 valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Data source

Reference
Reference Type:
other: (Q)SAR Toolbox prediction Category report
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
Predicted endpoint (OECD Principle 1 - defined endpoint): Physical Chemical Properties -> Partition
Coefficient: -> n-Octanol/Water
GLP compliance:
not specified
Type of method:
other: OECD principle 5 - Chemical and biological mechanisms
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Isopropyl nitrate
EC Number:
216-983-6
EC Name:
Isopropyl nitrate
Cas Number:
1712-64-7
Molecular formula:
C3H7NO3
IUPAC Name:
propan-2-yl nitrate
Test material form:
liquid

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
ca. 1.66 - ca. 1.66
Remarks on result:
other: QSAR prediction

Applicant's summary and conclusion