Osalmid

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

Remarks:

QSAR prediction

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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:

1. SOFTWARE
VEGA (version 1.1.3)

2. MODEL (incl. version number)
Daphnia Magna LC50 48h (DEMETRA)l version 1.0.4

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(Nc1ccc(O)cc1)c2ccccc2(O)

For SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL, APPLICABILITY DOMAIN and ADEQUACY OF THE RESULT please see the attached document "Fish Toxicity classification Model version 1.0.2" in the field "Attached justification" where the QMRF is explained.

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

The model is a QSAR model for acute toxicity for Water Flea (Daphnia Magna), as implemented in the Demetra project and documented in: E. Benfenati (Editor) “Quantitative Structure-Activity Relationship (QSAR) for Pesticide Regulatory Purposes” Elsevier, 2007. The model is a hybrid model base on multiple linear regressions, using on 16 molecular descriptors.

Test organisms (species):

Daphnia magna

Duration:

48 h

Dose descriptor:

LC50

Remarks:

Predicted

Effect conc.:

116.13 mg/L

Nominal / measured:

nominal

Remarks on result:

other: the result may be not reliable

Reported statistics and error estimates:

Global AD Index = 0.65
Similar molecules with known experimental value (Similarity index = 0.829)
Accuracy of prediction for similar molecules (Accuracy index = 1.953)
Concordance for similar molecules (Concordance index = 2.891)
Maximum error of prediction among similar molecules (Max. error index = 3.22)
It is considered important that descriptors for this compound have values inside the descriptor range of the compounds of the training set and that all atom centered fragment of the compound have been found in the compounds of the training

Conclusions:

Prediction is 116.13 mg/L, but the result may be not reliable. A check of the information given in the following section should be done, paying particular attention to the following issues:
- accuracy of prediction for similar molecules found in the training set is not adequate
- similar molecules found in the training set have experimental values that disagree with the predicted value
- the maximum error in prediction of similar molecules found in the training set has a high value, considering the experimental variability

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

116.13 mg/L