(2R,3S)-butane-2,3-diol

Long-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

long-term toxicity to aquatic invertebrates

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

other:

Justification for type of information:

According to REACH Annex XI, paragraph 1.3 results obtained from valid QSAR models may be used instead of testing when the following conditions are met:
- results are derived from a QSAR model whose scientific validity has been established: See attached QMRF
- the substance falls within the applicability domain of the QSAR model: See attached QPRF
- results are adequat for the purpose of classification and labelling and/or risk assessment: yes
- adequate and reliable documentation fo the applied method is provided: See attached QMRF & QPRF

Reference 2

Endpoint:

long-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2023

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:

Please refer to attached QMRF and QPRF Documents.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSAR R.6

Principles of method if other than guideline:

Calculation of Long-Term toxicity in aquatic invertebrates. Software used: ECOSAR 2.2 for chemical class "Neutral Organics"

GLP compliance:

no

Specific details on test material used for the study:

SMILES: C[C@H](O)[C@@H](C)O

Analytical monitoring:

not required

Test organisms (species):

Daphnia sp.

Water media type:

freshwater

Remarks on exposure duration:

chronic exposure (duration not specified)

Key result

Dose descriptor:

other: ChV

Effect conc.:

513 mg/L

Remarks on result:

other: ChV (chronic value, QSAR); The substance is (not) within the applicability domain of the model. ECOSAR class "Neutral Organic SAR (Baseline Toxicity)".

Table 1: ECOSAR v2.2 results table for Neutral Organics

Organism	Duration	End Point	Concentration (mg/L)	Max Log Kow	Flags
Fish	96h	LC50	2.47E04	5
Daphnid	48h	LC50	1.08E04	5
Green Algae	96h	EC50	2.76E03	6.4
Fish		ChV	1.78E03	8
Daphnid		ChV	5.13E02	8
Green Algae		ChV	4.05E02	8
Fish (SW)	96h	LC50	3.06E04	5

 

Validity criteria fulfilled:

yes

Conclusions:

Using ECOSAR v2.0 the long-term toxicity ChV value for aquatic invertebrates was calculated to be 513 mg/L. The substance is within the applicability domain of the model.

Executive summary:

The long-term toxicity in aquatic invertebrates was calculated using ECOSAR v2.0 from US Environmental Protection Agency. The ChV (chronic value) was estimated to be 513 mg/L.

 

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descriped using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Description of key information

According to REACH Annex XI, paragraph 1.3 results obtained from valid QSAR models may be used instead of testing. A QSAR calculation is available for this endpoint showing that the substance is not chronic toxic to daphnids.

Based on the results of the QSAR calculation for the long-term toxicity to daphnids, the information from the short-term aquatic toxicity tests with fish, daphnia and algae and the information from the chronic algae and daphnia tests - it can be shown that the substance is not aquatic toxic. Thus, to avoid unnecessary testing on vertebrate animals no additional test on long-term toxicity to daphnids is needed to be able to conclude on the non-toxicity of the substance for aquatic organisms.

Furthermore, this is supported by the good solubility in water (531000 mg/L) and the low bioaccumulation potential (log Kow = -0.81).

For further justification, please refer to 'Additional information'.

Additional information

Long-term toxicity testing on aquatic invertebrates (Annex IX, Section 9.1.5.; test method: EU C.20./OECD TG 211)

The Registrant adapts the information requirements under Annex IX of REACH with regard to long-term toxicity testing on aquatic invertebrates in accordance with REACH Annex XI, Section 1.3 by providing the requested information using an appropriate QSAR method. A robust study summary of the QSAR estimation is provided below.

 

QSAR data on long-term toxicity to aquatic invertebrates

The long-term toxicity on aquatic invertebrates has been assessed using ECOSAR v2.2 (US Environmental Protection Agency). The long-term toxicity (21 d) value for daphnids was calculated to be 513 mg/L, showing that the substance is not chronic toxic to daphnia. The substance is within the applicability domain of the model.