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Administrative data

Endpoint:
long-term toxicity to fish
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 registered substance is a complex mixture whose constituents within the mixture have variable physicochemical properties. Therefore, a modeling framework is needed to account for the bioavailability of the constituents in the mixture, which was then used to predict the toxicity of the substance as a whole.

A computer-based program, Petrotox (v3.06), was used to calculate aquatic toxicity. The program is an extension of the three-phase partitioning (to calculate the partitioning of constituents in air, water, and non-aqueous phase liquid phases) and toxicity models used to predict the toxicity of complex substances, and incorporates the Target Lipid Model (TLM), which has been validated for applications to individual narcotic chemicals and mixtures.

Composition information is entered as separate hydrocarbon blocks according to carbon number range and chemical classes, which comprise the substance. Representative constituents input to model located in the attachment "PetroTox (v3.06plus_EqP).xlsx" in Section 13.2 of IUCLID

The TLM is a framework that relates toxicity to the physicochemical properties of a nonpolar organic constituent. The TLM is used to calculate the toxicity of the dissolved constituents to aquatic organisms. Toxicity of complex mixtures with common toxic modes of action is determined using toxic units (TU) that normalizes aqueous concentrations by their inherent toxicity. To compute a TU for each component, the estimated concentration, Cw, from the partitioning model is divided by the aqueous effect concentration (e.g., LC50 or NOEC). The individual toxic units are then summed to compute the toxicity of the mixture. The lethal or chronic loading is determined by iterating until a loading is determined that yields one toxic unit.

The model contains a database of TLM parameters for more than 70 individual organisms including several fish, daphnid, and algal endpoints; these characterize the expected range of species sensitivities for acute and chronic toxicity of nonpolar organic chemicals.The TLM framework was validated previously for acute and chronic aquatic toxicity endpoints. As such, modeled data are considered fit for purpose for classification and labelling and risk assessment.

Data source

Referenceopen allclose all

Reference Type:
publication
Title:
PETROTOX: An aquatic toxicity model for petroleum substances.
Author:
Redman, AD, Parkerton, TF, McGrath, JA, Di Toro, DM.
Year:
2012
Bibliographic source:
Environmental Toxicology and Chemistry, Vol 31: 2498-2506
Reference Type:
publication
Title:
Refinement and validation of TLM-derived HC5 values. Independent review.
Author:
McGrath JA, Di Toro DM, Fanelli CJ
Year:
2015
Bibliographic source:
HDR, Mahwah, NJ
Reference Type:
publication
Title:
Re-evaluation of Target Lipid Model–Derived HC5 Predictions for Hydrocarbons
Author:
McGrath, J.A., C.J. Fanelli, D.M. Di Toro, T.F. Parkerton, A.D. Redman, M. Leon Paumen, M. Comber, C.V. Eadsforth, K.den Haan
Year:
2018
Bibliographic source:
Environmental Toxicology and Chemistry

Materials and methods

Principles of method if other than guideline:
The aquatic toxicity was estimated by a QSAR, the Petrotox computer model (v 3.06). This model combines a partitioning model used to calculate the aqueous concentration of hydrocarbon components with the Target Lipid Model used to calculate acute and chronic toxicity of non-polar narcotic chemicals. Petrotox computes toxicity based on the summation of the aqueous-phase concentrations of hydrocarbon block(s) that represent a hydrocarbon substance and membrane-water partition coefficients (Kmw) that describe the partitioning of the hydrocarbons between the water and organism. For model description and justification of QSAR prediction: see field 'justification for type of information'

Test material

Constituent 1
Reference substance name:
Mixed LOF
IUPAC Name:
Mixed LOF
Details on test material:
Used composition of Mixed LOF from Section 1 to input into Petrotox model

Sampling and analysis

Analytical monitoring:
not required

Test solutions

Vehicle:
no

Test organisms

Test organisms (species):
Oncorhynchus mykiss (previous name: Salmo gairdneri)

Results and discussion

Effect concentrations
Duration:
60 d
Dose descriptor:
NOELR
Effect conc.:
0.36 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other:
Remarks:
chronic endpoints were estimated using typical acute-to-chronic ratio of 5.22 (McGrath et al., 2018)

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
The PETROTOX-estimated freshwater fish 60-day NOELR (Lowest Observed Effect Loading Rate) value is 0.36 mg/L based on growth.
Executive summary:

 The aquatic toxicity was estimated using the Petrotox computer model, which combines a partitioning model used to calculate the aqueous concentration of hydrocarbon components as a function of substance loading with the Target Lipid Model used to calculate acute and chronic toxicity of non-polar narcotic chemicals. Petrotox computes toxicity based on the summation of the aqueous-phase concentrations of hydrocarbon block(s) that represent a hydrocarbon substance and membrane-water partitioning coefficients (KMW) that describe the partitioning of the hydrocarbons between the water and organism.