5,11,17,23,29,35,41,47-octa-tert-butyl-49,50,51,52,53,54,55,56-octahydroxy-2λ⁶,8λ⁶,14λ⁶,20λ⁶,26λ⁶,32λ⁶,38λ⁶,44λ⁶-octathianonacyclo[43.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹.1²¹,²⁵.1²⁷,³¹.1³³,³⁷.1³⁹,⁴³]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21(53),22,24,27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaene-2,2,8,8,14,14,20,20,26,26,32,32,38,38,44,44-hexadecone; 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrahydroxy-2λ⁶,8λ⁶,14λ⁶,20λ⁶-tetrathiapentacyclo[19.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaen-2,2,8,8,14,14,20,20-octone

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: The study has been performed according to OECD and EC guidelines and according to GLP principles.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2007

Report date:

2007

Materials and methods

Test guideline

Qualifier:

according to guideline

Principles of method if other than guideline:

HPLC method according to the following guidelines:


Organization for Economic Co-operation and Development
(OECD), OECD Guideline for Testing of Chemicals, Guideline
No. 117: "Partition Coefficient (n-Octanol/Water) High
Performance Liquid Chromatography (HPLC) Method", April 13,
2004.


European Economic Community (EEC), EEC directive 92/69 EEC,
Part A, Methods for the Determination of Physico-Chemical
Properties, A.8: "Partition Coefficient", EEC Publication
no. L383, December 1992.

GLP compliance:

yes (incl. QA statement)

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

-

EC Number:

481-490-7

EC Name:

-

Molecular formula:

multi-constituent.

IUPAC Name:

5,11,17,23,29,35,41,47-octa-tert-butyl-49,50,51,52,53,54,55,56-octahydroxy-2λ⁶,8λ⁶,14λ⁶,20λ⁶,26λ⁶,32λ⁶,38λ⁶,44λ⁶-octathianonacyclo[43.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹.1²¹,²⁵.1²⁷,³¹.1³³,³⁷.1³⁹,⁴³]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21(53),22,24,27,29,31(52),33,35,37(51),39(50),40,42,45,47-tetracosaene-2,2,8,8,14,14,20,20,26,26,32,32,38,38,44,44-hexadecone; 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrahydroxy-2λ⁶,8λ⁶,14λ⁶,20λ⁶-tetrathiapentacyclo[19.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaen-2,2,8,8,14,14,20,20-octone

Details on test material:

- Name of test material (as cited in study report): TC4ASO2
- Substance type: multi-constituent
- Physical state: white powder
- Analytical purity: 97.8%
- Composition of test material, percentage of components: 92.9% 4-tert-Butylsulfonylcalix(4)arene (CAS 204190-49-8)
4.9% 4-tert-Butylsulfonylcalix(8)arene
- Lot/batch No.: AYUI-1Y
- Expiration date of the lot/batch: 07 October 2007
- Stability under storage conditions: Stable
- Storage condition of test material: At room temperature in the dark

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Partition coefficient 1

Type:

log Pow

Partition coefficient:

5.4

Temp.:

22 °C

pH:

1.8

Partition coefficient 2

Type:

log Pow

Partition coefficient:

< 0.3

Temp.:

22 °C

pH:

7

Details on results:

Neutral pH: The test substance elutes before the reference substance with known log Pow of 0.3 (ethylemthylketon): log Pow of the test substance is < 0.3 (Pow < 2.00).

pH 1.8: The chromatogram showed one large test substance peak (major component) and four small test substance peaks (minor component and/or impurities). The Pow was determined for peak areas > 1%:
log Pow major component= 5.4 (Pow = 2.68E5)
log Pow impurity/minor component= 5.7 (Pow= 4.58E5)

At neutral pH (representative for the environment), the test substance is expected to be at least partly ionised. At pH 1.8, the test substance is in its non-ionised form. Therefore, the log Pow value obtained at pH 1.8 was taken as the log Pow for this substance.