Aluminium triisopropanolate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
[Describe why the read-across can be performed (e.g. common functional group(s), common precursor(s)/breakdown product(s) or common mechanism(s) of action]
Aluminium triisopropanolate reacts instantaneously with water to form iso-propanol and Al3+ species.Therefore an experimental study cannot be performed. Instead the log Pow was calculated, although this model calculation may be of low relevance due to the rapid hydrolysis. The partition coefficient was calculated to be 0.93. The log Pow of its hydrolysis product isopropanol is 0.05 and this would be the relevant value. The resulting Al3+ species are inorganic and do not need to be considered for the partition coefficient.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)

CORRESPONDING STANDARD INFORMATION REQUIRED

SOURCE
Isopropanol; CAS 67-63-0
Analytical purity: pure

Information on the physicochemical properties
State of matter: liquid
Water solubility (g/L) at 20˚C: completely miscible at 20 °C
Partition coefficient n-octanol/water: estimated to be 0.05
Vapour pressure: 60.53 hPa at 25 °C
Molecular weight: 60.095 g/mol

TARGET
Aluminium triisopropanolate; CAS 555-31-7

Information on the physicochemical properties
State of matter: solid
Water solubility (g/L) at 20˚C: The substance reacts instantaneously with water to form iso-propanol and
Al3+ species
Partition coefficient n-octanol/water: estimated to be 0.93
Vapour pressure: no data available
Molecular weight: 204.25 g/mol

Data source

Reference

Reference Type:

review article or handbook

Title:

Exploring QSAR - Hydrophobic, Electronic, and Steric Constants

Author:

Hansch, C., Leo, A., D. Hoekman

Year:

1995

Bibliographic source:

Washington, DC: American Chemical Society., 1995., p. cited in Hazardous Substances Data Base (PubChem Compound Identifier CID3776), a database of the National Library of Medicine's TOXNET system http:pubchem.ncbi.nlm.nih.gov/), online query 2022-01-26

Materials and methods

Test guideline

Qualifier:

no guideline available

Principles of method if other than guideline:

Data from handbook or collection of data no data about the method was available.

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Propan-2-ol

EC Number:

200-661-7

EC Name:

Propan-2-ol

Cas Number:

67-63-0

Molecular formula:

C3H8O

IUPAC Name:

propan-2-ol

Details on test material:

- Name of test material (as cited): Propan-2-ol
- Analytical purity: 99.95 ± 0.01 %

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

0.05

Temp.:

25 °C

Remarks on result:

other: Value from peer reviewed database. No data available for temperature and pH value. Usually the log Pow is calculated at 25 °C.