Aluminum, [(2E)-2-butenedioato(2-)-.kappa.O1]hydroxy-

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: GLP guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2015

Report date:

2015

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

The test item is a mixture of components (see charcterization study no. 14L00403 from Competence Center Analytics, BASF SE, D-67056
Ludwigshafen), which differ in their chemical behaviour.
It is evident that each of the single components of this mixture shows different properties, in particular concerning partition coefficient
n-octanol/water (Pow). Due to this, the determination of log Pow corresponding to OECD Guideline for the Testing of Chemicals 107 (shake flask
method) is not feasible. Because the test item cannot be chromatographed under the prescribed conditions, the determination of log Pow
corresponding to the HPLC-method (OECD Guideline for the Testing of Chemicals 117) is not feasible, as well.
Thus, the log Pow can only be estimated from the single solubilities in n-octanol and in water.

GLP compliance:

yes (incl. QA statement)

Type of method:

other: Estimation via the single solubilities in n-octanol and in water

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

sra-[(2E)-2-butenedioato(2-)hydroxy aluminium]

EC Number:

810-213-8

Cas Number:

1370461-06-5

Molecular formula:

C4 H3 Al O5

IUPAC Name:

sra-[(2E)-2-butenedioato(2-)hydroxy aluminium]

Test material form:

solid: particulate/powder

Remarks:

migrated information: powder

Details on test material:

Name of test material (as cited in study report): Aluminum, [(2E)-2-butenedioato(2-)-01 ]hydroxy-
Analytical purity: Approx. 85.8 g/100g (Based on the determined content of fumarate an amount of 85.8 g/100 g of Al-fumarate-OH (C4H3O5Al) is postulated. The determined amount of aluminium is about 2.6 g/100 g higher than expected. Therefore the missing 11.2 g/100 g of impurity
are supposed to be Al(OH)3 because no additional signals are visible in 1H-NMR spectroscopy and the calculated elemental analysis matches to that postulate. Determined during GLPstudy no. 14L00403 from Competence Center Analytics, BASF
Lot/batch No.:13-0001-2
Expiration date of the lot/batch: Sep 30, 2014
Storage condition of test material: RT

Study design

Analytical method:

other: the content of aluminium was determined

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

< -1.2

Temp.:

23 °C

Any other information on results incl. tables

Individual Results

The aluminium content of test item was determined to 17.08 g/100 g (determined during GLPstudy No. 14L00405 from Competence Center Analytics, BASF SE, D-67056 Ludwigshafen).

Sample	mtest item [mg]	vn-octanol [mg]	Sample size^1)	Al-content^2)	Mean value of the Al-content^2) [mg/L]	Corresponding dissolved test item^3) [mg/L]	Dissolved fraction^4) [%]
n-octanol used				< 0.3
1-24 h	257.63	250	1.0	< 0.3 < 0.3	< 0.3	< 1.76	< 0.17
3-48 h	248.58	250	1.0	< 0.3 < 0.3	< 0.3	< 1.76	< 0.18
5-72 h	248.06	250	1.0	< 0.3 < 0.3	< 0.3	< 1.76	< 0.18
2-24 h	2451.83	250	9.8	< 0.3 < 0.3	< 0.3	< 1.76	< 0.02
4-48 h	2417.27	250	9.7	< 0.3 < 0.3	< 0.3	< 1.76	< 0.02
6-72 h	2521.59	250	10.1	< 0.3 < 0.3	< 0.3	< 1.76	< 0.02
Mean value of all single values for sample size 1 g/L						< 1.76	< 0.18
Mean value of all single values for sample size 10 g/L						< 1.76	< 0.02

¹⁾ m test item related to 1 liter of n-octanol;

²⁾ mg Al / liter of solution;

³⁾ calculated from the content of Al of the test solutions and the content of Al of the test item;

⁴⁾ dissolved fraction of test item relating to sample size.

Remark: All results are calculated with not rounded values.

Result

The n-octanol solubility of the test item at T = 20.0 °C ± 0.5 °C is < 1.8 mg/L for sample sizes 1 g/L and 10 g/L.

Estimation of the log Pow from the single solubilities

Estimation of log Pow with water solubility determined via TOC

With a water solubility of 80 mg/L (corresponding to a sample size of 1 g/L) and a n-octanol solubility of < 1.76 mg/L, the log

Pow can be estimated from the single solubilities as:

P_ow = c _octanol / c _water = < 1.76 mg/l / 80 mg/l = < 0.022       log P_ow = < -1.66

With a water solubility of 174 mg/L (corresponding to a sample size of 10 g/L) and a n-octanol solubility of < 1.76 mg/L, the log

Pow can be estimated from the single solubilities as:

P_ow= c_octanol/ c_water= < 1.76 mg/l / 174 mg/l = < 0.0101149      log P_ow= < -2.00

Estimation of log Pow with water solubility determined via aluminium content

With a water solubility of 30 mg/L (corresponding to a sample size of 1 g/L) and a n-octanol solubility of < 1.76 mg/L, the log

Pow can be estimated from the single solubilities as:

P_ow= c_octanol/ c_water= < 1.76 mg/l / 30 mg/l = < 0.0586666      log P_ow= < -1.23

With a water solubility of 92 mg/L (corresponding to a sample size of 10 g/L) and a n-octanol solubility of < 1.76 mg/L, the log

Pow can be estimated from the single solubilities as:

P_ow= c_octanol/ c_water= < 1.76 mg/l / 92 mg/l = < 0.0191304     log P_ow= < -1.72

Result

Estimation via the single solubilities in n-octanol and in water: log P_ow < -1.2