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

Adsorption / desorption

Administrative data

Endpoint:

adsorption / desorption

Remarks:

other: adsorption/desorption screening test

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:

Organization for Economic Co-operation and Development
(OECD), OECD Guideline for Testing of Chemicals, Proposal
for a new guideline 121: "Estimation of the Adsorption
Coefficient (Koc) on Soil and on Sewage Sludge using High
Performance Liquid Chromatography (HPLC)", January 2001.


European Community (EC), EC directive 2001/59 EC, C.19
"Estimation of the Adsorption Coefficient (Koc) on Soil and
on Sewage Sludge using High Performance Liquid
Chromatography (HPLC)", EC Publication no. L225, August
2001.

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC estimation method

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

Test temperature:

35 ºC

HPLC method

Details on study design: HPLC method:

Comments: HPLC CONDITIONS:
Instrument: Alliance Separation Module 2695 (Waters, Milford, MA, USA)
Detector: Dual Wavelength Absorbance Detector 2487 (Waters)
Column: 150 mm x 4.6 mm i.d. Hypersil BDS-CN; dp = 5 µm (Alltech, Deerfield, IL, USA)
Column temperature: 35 deg C
Flow: 1 ml/min
Injection volume: 100 µl
Detection: 210 nm (reference substance); 315 nm (test substance)
MOBILE PHASE neutral pH: 45/55 (v/v) acetonitrile/Milli-Q water
MOBILE PHASE pH 1.8: 45/55 (v/v) acetonitrile containing 0.2% trifluoro acetic acid/Milli-Q water containing 0.2% trifluoro acetic acid

Results and discussion

Adsorption coefficient

Type:

log Koc

Value:

5.63

Results: HPLC method

Details on results (HPLC method):

RESULT at neutral pH: The test substance elutes before the reference substance Phenol with known log Koc of 1.32: log Koc of the test substance is < 1.32 (Koc < 20.9).
RESULT at pH 1.8: Chromatogram showed one large and several small test substance peaks, all with retention times > retention time of reference substance 2,4-DDT with known log Koc of 5.63: log Koc of the test substance is > 5.63 (Koc > 4.27 x105).

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 Koc value obtained at pH 1.8 was taken as the log Koc for this substance.