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Environmental fate & pathways

Biodegradation in soil

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Administrative data

Endpoint:
biodegradation in soil: simulation testing
Type of information:
(Q)SAR
Adequacy of study:
supporting 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:
The CATLOGIC Soil model simulates transformation of chemicals in terrestrial aerobic conditions. No prediction of percent degradation is provided. However, the model does predict the degradation products.

Data source

Materials and methods

Test material

Constituent 1
Chemical structure
Reference substance name:
Phenol, paraalkylation products with C10-15 branched olefins (C12 rich) derived from propene oligomerization, carbonates, calcium salts, sulfurized, including distillates (petroleum), hydrotreated, solvent-refined, solvent-dewaxed, or catalytic dewaxed, light or heavy paraffinic C15-C50
EC Number:
701-208-0
Molecular formula:
A precise molecular formula can not be provided as the substance is a UVCB.
IUPAC Name:
Phenol, paraalkylation products with C10-15 branched olefins (C12 rich) derived from propene oligomerization, carbonates, calcium salts, sulfurized, including distillates (petroleum), hydrotreated, solvent-refined, solvent-dewaxed, or catalytic dewaxed, light or heavy paraffinic C15-C50
Test material form:
liquid: viscous
Specific details on test material used for the study:
The substance modeled was the smallest molecular weight representative structure without the calcium salt or calcium carbonate overbasing. The substance was within the models parametric domain for Kow (-2.6 to 13.6), molecular weight (41 to 1053), and water solubility. For the structural domain, it was a reasonable match to consider the prediction accurate and meeting the structural domain (75.86% correct, 6.9% incorrect, and 17.24% unknown).

Results and discussion

Details on transformation products:
Transformation occurs through expected and known metabolic pathways, namely beta-oxidation of the alkyl side chain, which leads to formation of primary or secondary alcohol, then an aldehyde or ketone (that is a short-lived intermediate species), followed by an acid or ester and ultimately shortening of the alkyl chain. However, due to branching, the initial beta-oxidation as well as subsequent steps are limited. No change to the phenate sulfide bond was predicted.

Any other information on results incl. tables

Approximately 52.73% of the parent substance remained unchanged. The degradation products identified included alkyl acids of various chain lengths (on one of the two alkyl chain lenghts only) that is consistent with beta-oxidation and shortening of the chain.

Applicant's summary and conclusion

Executive summary:

OASIS Catalogic Soil Degradation (version 3.08) was used to model the transformation potential of a representative alkyl phenate sulfide structure that is considered to be worst case (smallest molecular weight). Transformation occurred according to known degradation pathways – beta-oxidation of the alkyl chain. The majority of the parent was predicted to remain unchanged. No change in the structure of the phenate sulfide structure was predicted. Minimal transformation is consistent with the heavily branched alkyl chain present on this molecule. A report out of the results is attached.

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