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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption/desorption
Type of information:
(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:
The data is predicted using OECD QSAR toolbox with molecular weight as the primary descriptor.
Qualifier:
according to guideline
Guideline:
other: as mentioned below
Principles of method if other than guideline:
The data is taken fron QSAR toolbox version 3.1
GLP compliance:
not specified
Type of method:
HPLC estimation method
Media:
soil
Specific details on test material used for the study:
- Name of test material : Cashew (Anacardium occidentale) Nutshell Extract, Decarboxylated, Distilled
- Common name : Cardanol
- Molecular formula : C84H132O4
- Smiles notation : CCCCCCCCCCCCCCCC1=CC=CC(O)=C1.CCCCCCC\C=C/CCCCCCC1=CC=CC(O)=C1.CCCC\C=C/C\C=C/CCCCCCC1=CC=CC(O)=C1.OC1=CC(CCCCCC\C=C/C\C=C/CCC=C)=CC=C1
- Substance type : Organic
- Physical state : Liquid
Radiolabelling:
not specified
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
122.513 dimensionless
Remarks on result:
other: logKoc = 2.088
Transformation products:
not specified

Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" or "b" or "c" or "d" or "e" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and "j" )  and "k" )  and ("l" and "m" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Phenols (Chronic toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkene AND Allyl AND Aryl AND Benzyl AND Phenol by Organic functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Allyl AND Benzyl AND Overlapping groups AND Phenol by Organic functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon [C] AND Hydroxy, aromatic attach [-OH] AND Olefinic carbon [=CH- or =C<] AND Olefinic carbon [=CH2] AND Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aromatic compound AND Hydroxy compound AND Phenol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR Schiff Base Formers OR Schiff Base Formers >> Direct Acting Schiff Base Formers OR Schiff Base Formers >> Direct Acting Schiff Base Formers >> Mono-carbonyls OR SN2 OR SN2 >> Epoxides and Related Chemicals OR SN2 >> Epoxides and Related Chemicals >> Epoxides OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl halides OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Halo-triazines by Protein binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.1

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-carbonyl compounds with polarized double bonds OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes by Protein binding by OASIS v1.1

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 5)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 290 Da

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 310 Da

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 122.513 (log Koc=2.088).
Executive summary:

The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 122.513 (log Koc=2.088). This Koc value indicates that the test chemical has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Description of key information

The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 122.513 (log Koc=2.088). This Koc value indicates that the test chemical has a low sorption to soil and sediment and therefore have moderate migration potential to ground water

Key value for chemical safety assessment

Koc at 20 °C:
122.51

Additional information

The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 122.513 (log Koc=2.088). This Koc value indicates that the test chemical has a low sorption to soil and sediment and therefore have moderate migration potential to ground water

[LogKoc: 2.088]