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Environmental fate & pathways

Adsorption / desorption

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Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key study
Study period:
June 15, 2010
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Most of the validity criteria were met, but no reference data were available with results above the obtained value and the purities of the reference substances are not reported. Results for the test substance were extrapolated. GLP-compliant, guideline study. Reliable with restrictions.
Qualifier:
according to guideline
Guideline:
OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
Deviations:
yes
Remarks:
A reference item with a Koc above the obtained value was not available so the Koc was extrapolated on the basis of the available reference items.
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC estimation method
Media:
other: cyanopropyl in the stationary phase
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
No data reported
Radiolabelling:
not specified
Test temperature:
25 +/- 1°C
Details on study design: HPLC method:
HPLC using DAD detector and cyanopropyl in the stationary phase and tetrahydrofuran/pure water (55%/45% v/v) in the mobile phase. 10 mg/L each of 7 structurally heterogeneous reference substances from the guidelines, with reported log Kocs, were used to calibrate the elution time. Retention times were recorded after the injection of both separate and mixed reference items. The mixed reference item was injected before and after each of the three injections of test item. Sodium nitrate was also injected three times in order to determine dead time.
Analytical monitoring:
no
Details on sampling:
No data reported
Details on matrix:
No data reported
Details on test conditions:
Test item was dissolved in Tetrahydrofuran to a concentration of 1 g/L, and this was further diluted with mobile phase to concentrations of 10 and 100 mg/L.
Sample No.:
#1
Duration:
7.653 min
Initial conc. measured:
10 other: mg/L test substance
Temp.:
25 °C
Sample No.:
#2
Duration:
7.653 min
Initial conc. measured:
10 other: mg/L test substance
Temp.:
25 °C
Sample No.:
#3
Duration:
7.573 min
Initial conc. measured:
10 other: mg/L test substance
Temp.:
25 °C
Computational methods:
No data reported
Type:
log Koc
Value:
8.5
Temp.:
25 °C
Remarks on result:
other: synthetic solid phase used
Details on results (HPLC method):
The log Koc of the test item is above the highest value of the reference items (4.09) and was extrapolated to a value of 8.5.
Transformation products:
not measured
Statistics:
A calibration curve determined from the 7 reference substances was used to determine the adsorption coefficient. Between the log Koc range of 1.25 and 4.09, the linearity of the method was proven. The log Koc of the test item is above the highest value of the reference items (4.09) and was extrapolated to a value of 8.5.

Sample

Retention Time (min) Capacity factor log K log Koc
10mg/L test substance 7.653 6 0.78 8.5
10mg/L test substance 7.653 6 0.78 8.5
10mg/L test substance 5.573 5.93 0.77 8.4
Mean Value 7.63 5.98 0.78 8.5

Reference Item Retention Time (min) Log Koc
Sodium nitrate (dead time) 1.09 n.a.
Acetanilide 2.86 1.25
Methylbenzoate 3.39 1.8
Triadimenol 3.39 2.4
Linuron 3.39 2.59
1,2,3-Trichlorobenzene 3.81 3.16
Pyrazophos 4.04 3.65
Phenanthrene 4.04 4.09
Validity criteria fulfilled:
no
Remarks:
Most of the validity criteria were met, but no reference data were available with results above the obtained value and the purity of the reference substances were not reported.
Conclusions:
The adsorption/desorption coefficient of polysulfide di-tert-nonyl has been read across from polysulfide di-tert-dodecyl. The log Koc of the test item is above the highest value of the reference items (4.09) and was extrapolated to a value of 8.5.
Executive summary:

The adsorption/desorption coefficient of polysulfide di-tert-nonyl has been read across from polysulfide di-tert-dodecyl. Mollandin (2010) is a GLP-compliant study following OECD guideline 121. The validity criteria were not met as no reference data were available with results above the obtained value and the purity of the reference substances were not reported. The log Koc of the test substance has therefore been extrapolated. This study is considered reliable and suitable for this endpoint.

Endpoint:
adsorption / desorption: screening
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
Up to 2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, limitations in design and reporting but otherwise adequate for assessment
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
(Q)SAR: QSAR linear regression analysis equations were developed utilizing Molecular Connectivity Index (MCI) and with log Kow as descriptor variable. Equations were calculated using data gathered from Schuurmann (2006) and other sources, split into polar and non-polar groups.
GLP compliance:
not specified
Type of method:
other: calculation
Media:
soil
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
No data reported
Radiolabelling:
not specified
Test temperature:
No data reported
Details on study design: HPLC method:
No data reported
Analytical monitoring:
not required
Details on sampling:
No data reported
Details on matrix:
No data reported
Details on test conditions:
No data reported
Computational methods:
Results Using Molecular Connectivity Index: The equation derived by the non-polar (no correction factor) regression is: log Koc  =  0.5213 MCI  +  0.60 (n = 69, r2 = 0.967, std dev = 0.247, avg dev = 0.199)
Results Using Log Kow: The equation derived by the non-polar (no correction factor) regression is: log Koc  =  0.8679 Log Kow  -  0.0004 (n = 68, r2 = 0.877, std dev = 0.478, avg dev = 0.371)
Type:
Koc
Value:
179 200 000
Type:
log Koc
Value:
8.253
Details on results (HPLC method):
No data reported
Adsorption and desorption constants:
No data reported
Recovery of test material:
No data reported
Concentration of test substance at end of adsorption equilibration period:
No data reported
Concentration of test substance at end of desorption equilibration period:
No data reported
Transformation products:
not specified
Details on results (Batch equilibrium method):
No data reported
Statistics:
No data reported
Validity criteria fulfilled:
not applicable
Conclusions:
The range of log Koc for polysulfide di-tert-nonyl is calculated to be 8.2533 (log Kow method) to 5.7234 (Molecular Connectivity Index).
Executive summary:

The use of a QSAR to predict the log Koc is an appropriate technique and is suitable for use as a supporting study for this endpoint.

Description of key information

The adsorption/desorption coefficient of polysulfide di-tert-nonyl has been read across from polysulfide di-tert-dodecyl. The log Koc of the test item is above the highest value of the reference items (4.09) and was extrapolated to a value of 8.5.

Key value for chemical safety assessment

Koc at 20 °C:
316 227 766

Additional information

The adsorption/desorption coefficient of polysulfide di-tert-nonyl has been read across from polysulfide di-tert-dodecyl. Mollandin (2010) is a GLP-compliant study following OECD guideline 121. As no reference data were available with results above the obtained value, the log Koc of the test substance has been extrapolated. This is supported by a QSAR value (USEPA 2009).