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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
Not applicable
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 adequate and reliable documentation / justification
Justification for type of information:
The test substance falls within the applicability domain of the (Q)SAR method.
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
Initially, using the MCI (Molecular Connectivity Index) approach of KOCWIN v 2.00 program of EPI SUITE v 4.0, the values of the Koc were calculated for the individual components of substance. The value of the Koc for substance was finally calculated on a weighted-average basis using the mole fractions of all the individual components
Computational methods:
Initially, using the MCI (Molecular Connectivity Index) approach of KOCWIN v 2.00 program of EPI SUITE v 4.0, the values of the Koc were calculated for the individual components of substance. The value of the Koc for substance was finally calculated on a weighted-average basis using the mole fractions of all the individual components.
Key result
Type:
Koc
Value:
3 103 L/kg
Key result
Type:
log Koc
Value:
3.49 dimensionless

Table 1. CALCULATION DETAILS:

 

Alkyl chain

Mass

fraction

(mi)

Molecular

weight

(Mi, g/mol)

mi/Mi

Mole fraction

Xi = (mi/Mi)/Σ(mi/Mi)

Estimated Koc (L/kg)

(Estimate from MCI; KOCWIN v2.00)

 

Koc of mole fraction (Koc x Xi)

C8

0.106

201.31

0.00054061

0.14324

32.76

4.69

C10

0.7

229.37

0.00031333

0.08302

108.8

9.03

C12

0.417

257.42

0.00166316

0.44069

361.3

159

C14

0.153

285.47

0.00055027

0.14580

1200

175

C16

0.072

313.53

0.00023577

0.06247

3986

249

C18

0.09

341.58

0.00027051

0.07168

13240

949

C18'

0.02

339.57

0.00006047

0.01602

13240

212

C18''

0.046

337.55

0.00013991

0.03707

13240

491

 

Σ = 1

 

Σ =0.00377

 

Σ = 2250

 

 

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated Koc for the test substance using the MCI approach of KOCWIN v 2.00 program (EPI SUITE v 4.0) was found to be 2250 L/kg.
Executive summary:

The Koc value for the test substance was estimated using the MCI (Molecular Connectivity Index) approach of KOCWIN v 2.00 program (EPI SUITE v 4.0). Individual Koc values were first derived for the individual constituents, then an overall Koc was calculated on a weighted-average basis using the mole fractions of the constituents. The weighted average Koc was found to be 2250 L/kg (US EPA, 2009).

Description of key information

Key value for chemical safety assessment

Koc at 20 °C:
2 250

Additional information

The Koc value for the test substance was estimated using the MCI (Molecular Connectivity Index) approach of KOCWIN v 2.00 program (EPI SUITE v 4.0). Individual Koc values were first derived for the individual constituents, then an overall Koc was calculated on a weighted-average basis using the mole fractions of the constituents. The weighted average Koc was found to be 2250 L/kg (US EPA, 2009).