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Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Koc of BLUE GS 5664.80 is calculated based on water solubility of 6.7 g/L using regression equations (Lyman, Reehl, Rosenblatt: Handbook of Chemical Property Estimation Methods, 1990) and relating the Koc with the water solubility.
Furthermore, the molecular weight of BLUE GS 5664.80: 946.8 g/mol was used.

Regression I: log Koc = -0.55 log S + 3.64 (S in mg/I)
Regression II: log Koc = -0.54 log S + 0.44 (S in mole fraction)
Regression Ill: log Koc = -0.557 log S + 4.277 (Sin μmoles/I)

Additionally, an estimation was performed based on the octanol/water partition coefficient of log Pow = -3.6 (RCC Study Number 815894) using a regression equation relating the Koc with Pow.
Regression IV: log Koc = 0.544 · log Pow + 1.377
Qualifier:
no guideline followed
Principles of method if other than guideline:
Koc of BLUE GS 5664.80 is calculated based on water solubility of 6.7 g/L using regression equations (Lyman, Reehl, Rosenblatt: Handbook of Chemical Property Estimation Methods, 1990) and relating the Koc with the water solubility.
Furthermore, the molecular weight of BLUE GS 5664.80, 946.8 g/mol was used.

Regression I: log Koc = -0.55 log S + 3.64 (S in mg/I)
Regression II: log Koc = -0.54 log S + 0.44 (S in mole fraction)
Regression Ill: log Koc = -0.557 log S + 4.277 (Sin μmoles/I)

Additionally, an estimation was performed based on the octanol/water partition coefficient of log Pow = -3.6 (RCC Study Number 815894) using a regression equation relating the Koc with Pow.
Regression IV: log Koc = 0.544 · log Pow + 1.377
GLP compliance:
no
Type of method:
other: Calculation based water solubility and octanol/water partition coefficient
Media:
other: not relevant as based on calculaton
Radiolabelling:
no
Test temperature:
Not relevant as based on calculation
Details on study design: HPLC method:
Not relevant as based on calculation
Analytical monitoring:
not required
Details on sampling:
Not relevant as based on calculation
Details on matrix:
Not relevant as based on calculation
Details on test conditions:
Not relevant as based on calculation
Computational methods:
Method based on the following regression equations:

Regression I: log Koc = -0.55 log S + 3.64 (S in mg/I)
Regression II: log Koc = -0.54 log S + 0.44 (S in mole fraction)
Regression Ill: log Koc = -0.557 log S + 4.277 (S in μmoles/I)
Regression IV: log Koc = 0.544 · log Pow + 1.377
Key result
Type:
Koc
Value:
0.3 dimensionless
Details on results (HPLC method):
Not relevant as based on calculation
Adsorption and desorption constants:
Not relevant as based on calculation
Recovery of test material:
Not relevant as based on calculation
Concentration of test substance at end of adsorption equilibration period:
Not relevant as based on calculation
Concentration of test substance at end of desorption equilibration period:
Not relevant as based on calculation
Transformation products:
not measured
Details on results (Batch equilibrium method):
Not relevant as based on calculation
Statistics:
Not relevant as based on calculation
Validity criteria fulfilled:
not specified
Conclusions:
Application of regression equations using water solubility and log Kow of the substance indicat that BLUE GS 5664.80 is mobile to very mobile in soils (based on the mobility classes according to Guth (International Symposium, Canterbury, 1-3 July 1985, Adsorption/Desorption)).
Executive summary:

The adsorption coefficient Koc of BLUE GS 5664.80 was estimated to be 34 or higher. This means that BLUE GS 5664.80 is classified as mobile in soils.

The estimation was performed based on a water solubility of 6.7 g/1 using regression equations (Lyman, Reehl, Rosenblatt: Handbook of Chemical Property Estimation Methods, 1990) and relating the Koc with the water solubility.

Furthermore, the molecular weight of BLUE GS 5664.80, 946.8 g/mol was used.

Regression I: log Koc = -0.55 log S + 3.64 (S in mg/I)

Regression II: log Koc = -0.54 log S + 0.44 (S in mole fraction)

Regression Ill: log Koc = -0.557 log S + 4.277 (S in μmoles/I)

Additionally, an estimation was performed based on the octanol/water partition coefficient of log Pow = -3.6 using a regression equation (source as above) relating the Koc with Pow.

Regression IV: log Koc = 0.544 · log Pow + 1.377

It resulted in a Koc value of 0.3 indicating that BLUE GS 5664.80 is very mobile in soils.

The mobility classification of BLUE GS 5664.80 was obtained by comparing the calculated Koc value to the mobility classes according to Guth (International Symposium, Canterbury, 1-3 July 1985, Adsorption/Desorption).

Description of key information

Application of regression equations using water solubility and log Kow of the substance indicat that BLUE GS 5664.80 is mobile to very mobile in soils (based on the mobility classes according to Guth (International Symposium, Canterbury, 1-3 July 1985, Adsorption/Desorption)).

Key value for chemical safety assessment

Koc at 20 °C:
34

Additional information