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Environmental fate & pathways

Biodegradation in water and sediment: simulation tests

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Administrative data

Endpoint:
biodegradation in water and sediment: simulation testing, other
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 adequate and reliable documentation / justification
Justification for type of information:
OASIS Catalogic 301C modeling is used to determine the degradation products as well as their likelihood of forming and quantity. This model simulates the microbial metabolism under the OECD 301C conditions but is suitable for determining the potential degradation products as the transformation pathways will be conserved among study types.

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 fits within the models domain (see attached QPRF for assessment of domain).

Results and discussion

% Degradation
Key result
% Degr.:
ca. 0.01
St. dev.:
0.007
Parameter:
other: predicted percent degradation
Sampling time:
28 d
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.

Applicant's summary and conclusion

Validity criteria
Validity criteria fulfilled:
yes
Remarks:
Substance was within the models domain
Executive summary:

OASIS Catalogic 301C (V.11.15) was used to confirm the low biodegradation and transformation potential of the registered substance. The molecule modeled was a representative alkyl phenate sulfide structure without the addition of the calcium. The structure was in the models domain. The predicted degradation was 0.01% with the majority of the parent structure remaining. The core phenate sulfide structure stays intact. The minimal transformation that occurred primarily consisted of beta-oxidation of the alkyl chain. The lack of degradation is consistent with what is known about heavily branched alkyl chains. The QPRF is attached.

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