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Adsorption / desorption

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Endpoint:
adsorption / desorption: screening
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 adequate and reliable documentation / justification
Justification for type of information:
The substance is a hydrocarbon UVCB. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance. However, this endpoint is characterised using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of this substance with the PETRORISK model (see Product Library in PETRORISK report attached in IUCLID section 13).
Qualifier:
no guideline required
Principles of method if other than guideline:
Model(s) used: PETRORISK v7.04 that incorporates the updated TLM that resulted from the 2014 – 2016 Concawe projects performed in response to an ECHA compliance check
GLP compliance:
no
Remarks:
(Q)SAR
Type of method:
other: Petrorisk
Key result
Type:
log Koc
Value:
>= 4.33 - <= 8.33 dimensionless
Remarks on result:
other: pH and temperature are not calculated
Key result
Type:
Koc
Value:
>= 21 379.62 - <= 213 796 209 dimensionless
Remarks on result:
other: pH and temperature are not calculated
Validity criteria fulfilled:
not applicable
Conclusions:
Adsorption coefficient has been calculated using Petrorisk. The log Koc for this substance ranges from 4.33 - 8.33. The Koc for this substance ranges from 2.14 x10^4 - 2.14 x10^8.
Executive summary:

The substance is a hydrocarbon UVCB. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance. However, this endpoint is characterised using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of this substance with the PETRORISK model (see Product Library in PETRORISK report attached in IUCLID section 13).

Adsorption coefficient has been calculated using Petrorisk.  The log Koc for this substance ranges from 4.33 - 8.33.  The Koc for this substance ranges from 2.14 x10^4 - 2.14 x10^8.

Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Calculation of the log Koc to determine the potential for adsorption/desorption of chemicals is acceptable provided that a recognised and scientifically robust methos is used. SPARC v4.2 program has been used to calculate Koc using the log Kow. This approach is considered to be acceptable with restrictions. The information does not come from a test report, and the minimum fields required cannot be filled in.
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
Principles of method if other than guideline:
Calculated using SPARC v4.2 (May 2008)
GLP compliance:
no
Remarks:
calculated
Type of method:
other: calculated
Media:
other: not applicable
Radiolabelling:
no
Type:
Koc
Value:
184 000 000 000

Equation used : log Koc = 0,00028 + 0,983 * logKow

Log kow used : 11.46

Validity criteria fulfilled:
not applicable
Remarks:
calculated
Conclusions:
Estimated Koc using SPARC v4.2 is 1.84x10^11 L/kg.
Executive summary:

Koc of icosane has been estimated by calculation in the Concawe Library of Petrorisk, using SPARC v4.2 program (may 2008). The calculated value is 1.84x10^11 L/kg, using a log Kow of 11.46. This result suggests that icosane is expected to be immobile in soil.

Description of key information

Hydrocarbons, C14-C20 (even numbered), n-alkanes, isoalkanes, <2% aromatics is a hydrocarbon UVCB. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance. However, this endpoint is characterised using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of this substance with the PETRORISK model (see Product Library in PETRORISK report attached in IUCLID section 13).

Adsorption coefficient has been calculated using Petrorisk.  The Koc for Hydrocarbons, C14 -C20 (even numbered), n-alkanes, isoalkanes, <2% aromatics ranges from 2.14 x10^4 - 2.14 x10^8.

The following data on other representative substances have been included as a weight of evidence. The data is estimated using the calculation in the Concawe Library of Petrorisk, using SPARC v4.2 program (May 2008).

 

Koc of icosane has been estimated by calculation in the Concawe Library of Petrorisk, using SPARC v4.2 program (May 2008). The calculated value is 1.84 x 1011 L/kg, using a log Kow of 11.46. This result suggests that icosane is expected to be immobile in soil.

Key value for chemical safety assessment

Additional information

C14-20 Aliphatics (≤2% aromatic) are hydrocarbon UVCBs. Standard tests for this endpoint are intended for single substances and are not appropriate for these complex substances. However, this endpoint is characterized using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks used to assess the environmental risk of this substance with the PETRORISK model (see Product Library in PETRORISK spreadsheet attached to IUCLID Section 13).