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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption, other
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
Calculated usind PCKOC Program v1.66 of EPI-Suite software as well as according to Sabljic (1995) and Gerstl (1990).
The calculation of PCKOC program is based upon the molecule structure using the molecular connectivity method.
The calculation according to Sabljic (1995, QASR Modelling of Soil Sorption. Improvements and Systematics of logKoc vs. logKow Correlations. Chemosphere, Vol. 31, pp. 4498-4514) is based on a statistical relationships between Koc and the octanol/water partition coefficient.
The calculation according to Gerstl (1990, Estimation of Organic Chemical Sorption by Soils, Journal of Contaminant Hydrology, 6, pp. 357-375) is based on a statistical relationships between Koc and the octanol/water partition coefficient.

Principles of method if other than guideline:
Calculated usind PCKOC Program v1.66 of EPI-Suite software as well as according to Sabljic (1995) and Gerstl (1990).
The calculation of PCKOC program is based upon the molecule structure using the molecular connectivity method.
The calculation according to Sabljic (1995, QASR Modelling of Soil Sorption. Improvements and Systematics of logKoc vs. logKow Correlations. Chemosphere, Vol. 31, pp. 4498-4514) is based on a statistical relationships between Koc and the octanol/water partition coefficient.
The calculation according to Gerstl (1990, Estimation of Organic Chemical Sorption by Soils, Journal of Contaminant Hydrology, 6, pp. 357-375) is based on a statistical relationships between Koc and the octanol/water partition coefficient.

GLP compliance:
no
Type of method:
other:
Media:
soil
Radiolabelling:
no
Key result
Sample No.:
#1
Phase system:
soil-water
Type:
other: logKoc
Value:
4.7
Remarks on result:
other:
Remarks:
Calculated result: pH and temperature not available.
Key result
Sample No.:
#2
Phase system:
soil-water
Type:
other: logKoc
Value:
4.92
Remarks on result:
other:
Remarks:
Calculated result: pH and temperature not available
 logKoc Calculation according to  Substance class  Equation  Input parameter (Reference)
 4.92  Sabljic (1995)  predomonantly hydrophobics  logKoc = 0.81 logKow + 0.1  logKow = 5.95 (Rorije, 1997)
 4.70  Gerstl (1990)  all compounds  logKoc = 0.679 logKow + 0.663  logKow  = 5.95 (Rorije, 1997)
4.82  KOCWIN v2.00  ./.  molecular connectivity method  ./.
Conclusions:
The estimated log Koc values for DCBS, using different accepted calculation methods are 4.70, 4.92 and 4.82 (Currenta, 2010). The lowest log Koc of 4.70 is used for further hazard assessment of DCBS in sediment and soil compartments as a worst case assumption

, such as PNEC calculation with EPM method. According to the classification scheme of Swann et al. (1983) the estimated log Koc-values are higher than 3.7, which indicates a very strong sorption potential to soil and sediment and suggests a slow migration potential to ground water.
Executive summary:

The estimated log Koc values for DCBS, using different accepted calculation methods are 4.70, 4.92 and 4.82 (Currenta, 2010). The lowest log Koc of 4.70 is used for further hazard assessment of DCBS in sediment and soil compartments as a worst case assumption


, such as PNEC calculation with EPM method. According to the classification scheme of Swann et al. (1983) the estimated log Koc-values are higher than 3.7, which indicates a very strong sorption potential to soil and sediment and suggests a slow migration potential to ground water.

Description of key information

The estimated log Koc values for DCBS, using different accepted calculation

methods are 4.70, 4.92 and 4.82 (Currenta, 2010). The lowest log Koc of 4.70 is used for further hazard assessment of DCBS in sediment and soil compartments as a worst case assumption, such as PNEC calculation with EPM method.
The log Koc-values of the hydrolysis products of DCBS were 2.4-2.6 for dicyclohexylamine from QSAR estimation (SIDS, 2006) and 2.51-3.55 for MBT as experimental result (CMA, 1989), respectively.

Key value for chemical safety assessment

Koc at 20 °C:
50 118

Additional information

According to the classification scheme of Swann et al. (1983) the estimated log Koc-values of DCBS are higher than 3.7, which indicates a very strong sorption potential to soil and sediment and suggests a slow migration potential to ground water. In contrast, as the hydrolysis products of DCBS dicyclohexylamine has a low sorption potential in soil and sediment compartment and MBT has a moderate sorption potential.

[LogKoc: 4.7]