Registration Dossier

Administrative data

long-term toxicity to fish
Type of information:
Adequacy of study:
key study
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference Type:
Improved method for estimating water solubility from octanol/water partition coefficient
Meylan, W.M. and Howard, P.H.
Bibliographic source:
Environ. Toxicol. Chem. 15: 100-106.

Materials and methods

Test guideline
according to guideline
other: REACH guidance on QSARs R.6, May/July 2008

Test material

Constituent 1
Chemical structure
Reference substance name:
EC Number:
EC Name:
Cas Number:
Molecular formula:

Results and discussion

Effect concentrations
30 d
Dose descriptor:
other: ChV
Effect conc.:
ca. 0.552 mg/L
Details on results:
validity of model:1.defined endpoint: acute toxicity to fish (lethality)
2.unambigous algonthm: linead regression QSAR: Log Toxicity (mmol/L) = -0.8981(log Kow) + 1.7108
3. applicability domain: In the development of the ECOSAR equations for neutral organics and classes with excess toxicity, the training sets generally include chemicals with log Kow values in the range of -3 to 8 and molecular weights less than 1000. However, the domain of the model is considered to be larger than the descriptor range of the training set of chemicals. As discussed in previous sections it has been determined through empirical data that for acute toxicity endpoints, chemicals with a log Kow value >5.0 are generally expected to have no effects at saturation
4.statistical characteristic: the parameter for ester is unknown
5.mechanistic interpretation: The QSARs in ECOSAR for both neutral organics and classes with excess toxicity are based on a linear mathematical relationship between the predicted log Kow values and the corresponding log of the measured toxicity values (mmol/L) for a suite of training set chemicals within each class of interest. The studies collected for the training set chemicals in ECOSAR undergo an extensive data validation step to ensure appropriateness for inclusion in the model.
The QSAR for neutral organics is based on the assumption that all chemicals have a minimal toxicity based on the interference of the chemical with biological membranes, which can be modelled by the octanol-water partition coefficient (Kow). All other chemical classes show excess toxicity compared to the neutral organics. The chemical classes are empirically derived. Nevertheless, a mechanistic basis is often apparent, e.g. reactive chemicals will be more toxic than neutral organics

Applicant's summary and conclusion

the substance coumarin was predicted to have log (ChV) of 0.552 mg/L after 30d exposure. The prediction should be used for classification and risk assessment.