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Endpoint:
adsorption / desorption
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
calculated 2013-01-15
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
PCKowWin Version 1.66 as integrated in EpiWin Version 3.20 (first-order molecular connectivity index (1-MCI) method), Syracuse Research Center / U.S. EPA
Type of method:
other: QSAR calculation
Media:
soil
Computational methods:
PCKowWin Version 1.66 as integrated in EpiWin Version 3.20 (first-order molecular connectivity index (1-MCI) method), Syracuse Research Center / U.S. EPA
Type:
log Koc
Value:
9.336

"very high" adsorption potential (Blume scale)

Validity criteria fulfilled:
not applicable
Conclusions:
With a calculated log Koc of 9.336 l/kg, the sorption potential of Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-, homopolymer, acetone oxime-blocked (surrogate: blocked trimer) to soil or sediment organic matter is expected to be very high (Blume scale).
Executive summary:

With a calculated log Koc of 9.336 l/kg, the sorption potential of Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-, homopolymer, acetone oxime-blocked (surrogate: blocked trimer) to soil or sediment organic matter is expected to be very high (Blume scale).

Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2012-06-20
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Guideline study with acceptable restrictions: result partially outside the range of applicability specified in the guideline
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))
Version / remarks:
(2001)
Deviations:
yes
Remarks:
(result partially outside the range of applicability specified in the guideline)
Qualifier:
according to guideline
Guideline:
EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
Version / remarks:
(2008)
Deviations:
yes
Remarks:
(result partially outside the range of applicability specified in the guideline)
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC estimation method
Media:
soil/sewage sludge
Radiolabelling:
no
Test temperature:
mean 21.6 °C (range 21.5 - 21.9 °C); recorded by a data logger (measuring interval 2 minutes)
Details on study design: HPLC method:
Apparatus: HPLC AGILENT 1100
Column: YMC-Pack Cyano, batch: 8330, serial no. 110930 20031, 250 x 4.0 mm, YMC EUROPE GMBH
Mobile phase: Acetonitrile / HPLC water (60:40) (v/v)
Detection: UV using DAD detector
Injection volume: 100 µL
Flow rate: 1 mL/minute

Test concentration: Approx. 60 mg/l
Dead time determination: sodium nitrate (NaNO3), 10.0 mg/l
Reference substances (with log Koc); all 5 mg/l in separate solutions:
- Acetanilide (soil: 1.26; sewage sludge: 1.52)
- Atrazine (sewage sludge: 1.66)
- Monuron (soil: 1.99)
- 2,5-Dichloroaniline (soil: 2.55; sewage sludge: 2.45)
- Benzoic acid phenyl ester (soil: 2.87; sewage sludge: 3.26)
- Fenthion (sewage sludge: 3.75)
- Phenanthrene (soil: 4.09: sewage sludge: 4.35)
- DDT (soil: 5.63)

Replicates: Single x three injections
Three injections of NaNO3 at the beginning of the sample set
Two injections of each reference substance (one before and one after the analysis of the test item)
Type:
Koc
Remarks:
(soil)
Value:
25 953 dimensionless
Temp.:
21.6 °C
Remarks on result:
other: main component
Type:
Koc
Remarks:
(soil)
Value:
4 275 613 dimensionless
Temp.:
21.6 °C
Remarks on result:
other: higher homologue
Type:
log Koc
Remarks:
(soil)
Value:
4.414 dimensionless
Temp.:
21.6 °C
Remarks on result:
other: main component
Type:
log Koc
Remarks:
(soil)
Value:
6.631 dimensionless
Temp.:
21.6 °C
Remarks on result:
other: higher homologue
Type:
Koc
Remarks:
(sewage sludge)
Value:
33 874 dimensionless
Temp.:
21.6 °C
Remarks on result:
other: main component
Type:
Koc
Remarks:
(sewage sludge)
Value:
6 828 826 dimensionless
Temp.:
21.6 °C
Remarks on result:
other: higher homologue
Type:
log Koc
Remarks:
(sewage sludge)
Value:
4.53 dimensionless
Temp.:
21.6 °C
Remarks on result:
other: main component
Type:
log Koc
Remarks:
(sewage sludge)
Value:
6.834 dimensionless
Temp.:
21.6 °C
Remarks on result:
other: higher homologue
Details on results (HPLC method):
Dead time: 1.446 ± 0.004
Acetanilide: 3.026 / 3.034 min, k' = 1.095
Atrazine: 3.309 / 3.331 min, k' = 1.296
Monuron: 3.269 / 3.285 min, k' = 1.266
2,5-Dichloroaniline: 3.769 / 3.795 min; k' 1.615
Benzoic acid phenyl ester: 4.025 / 4.057 min; k' = 1.795
Fenthion: 4.385 / 4.419 min; k' = 2.044
Phenanthrene: 4.500 / 4.540 min; k' = 2.126
4,4’-DDT: 6.028 / 6.065 min; k' = 3.182
log Koc (soil) = 9.37 log k' + 0.824 (r2 = 0.979)
log Koc (sewage sludge) = 9.74 log k' + 0.798 (r2 = 0.932)
test substance peak 1: 4.924 / 4.941 / 4.949 min; k' = 2.405 / 2.417 / 2.423
test substance peak 2: 7.432 / 7.472 / 7.492 min; k' = 4.140 / 4.167 / 4.181
Validity criteria fulfilled:
yes
Conclusions:
The adsorption coefficient (Koc) of Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-, homopolymer, acetone oxime-blocked on soil and on sewage sludge was determined in a GLP study with the HPLC method according to OECD TG 121 (2001) and EC method C. 19 (2008). Two peaks were observed corresponding to
- the blocked trimer: log Koc = 4.414 (soil), 4.530 (sewage sludge)
- and a higher homologue (blocked pentamer): log Koc = 6.631 (soil), 6.834 (sewage sludge)
Both is "very high" adsorption potential (Koc > 10000) on the Blume scale.
Executive summary:

The adsorption coefficient (Koc) of Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-, homopolymer, acetone oxime-blocked on soil and on sewage sludge was determined in a GLP study with the HPLC method according to OECD TG 121 (2001) and EC method C. 19 (2008). Two peaks were observed corresponding to

- the blocked trimer: log Koc = 4.414 (soil), 4.530 (sewage sludge)

- and a higher homologue (blocked pentamer): log Koc = 6.631 (soil), 6.834 (sewage sludge)

Both is "very high" adsorption potential (Koc > 10000) on the Blume scale.

Description of key information

The adsorption coefficient (Koc) of Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-, homopolymer, acetone oxime-blocked on soil and on sewage sludge was determined in a GLP study with the HPLC method according to OECD TG 121 (2001) and EC method C. 19 (2008). Two peaks were observed corresponding to
- the blocked trimer: log Koc = 4.414 (soil), 4.530 (sewage sludge)
- and a higher homologue (blocked pentamer): log Koc = 6.631 (soil), 6.834 (sewage sludge)
Both is "very high" adsorption potential (Koc > 10000) on the Blume scale.

Key value for chemical safety assessment

Koc at 20 °C:
25 953

Additional information

[LogKoc: 4.414]