(R)-(-)-butane-1,3-diol

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Justification for type of information:

1. HYPOTHESIS FOR THE ANALOGUE APPROACH
Data for butane-1,4-diol (CAS No. 110-63-4) is used to address certain ecotoxicological data requirements for (R)-(-)-butane-1,3-diol (CAS No. 6290-03-5) in an analogue read-across approach. The basis for this read-across approach is the similarity of structure, physical-chemical properties and ecotoxicity of the source and target substances.

2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
Target substance: (R)-(-)-butane-1,3-diol (228-532-0; 6290-03-5)
Source substance: butane-1,4-diol (203-786-5; 110-63-4)
Refer to the attached Justification for read-across of ecotoxicity data report for further details.

PURITY/IMPURITIES
The target substance is known to be of high purity (≥99 % w/w), so the low levels of impurities it could contain are not expected to substantially affect its physical-chemical properties. The purities of the samples of source material that were used to determine its physical-chemical properties are not specifically known, but it is assumed that they would not have been sufficiently impure as to substantially affect the results. The purities of the samples of source material that were used to determine its ecotoxicological properties were greater than 98%. On this basis, the applicability of the data on the source substance to the target substance is not expected to be compromised by the presence of impurities in either substance.

3. ANALOGUE APPROACH JUSTIFICATION
STRUCTURAL SIMILARITY BETWEEN THE TARGET AND SOURCE SUBSTANCES
The target and source substances both possess an identical 4-carbon linear aliphatic hydrocarbon backbone, each carrying two aliphatic hydroxyl functional groups, and no other functional groups. They differ only in that, in the target substance, one of the two hydroxyl groups is a primary hydroxyl group attached to a terminal carbon atom and the other is a secondary hydroxyl group attached to a non-terminal carbon atom, whereas the source substance possesses two primary hydroxyl groups, each attached to one of its two terminal carbon atoms. Possessing only hydroxyl functional groups, neither the target substance nor the source substance is susceptible to abiotic hydrolysis (Ref. 1), and will be similarly stable in the aquatic environmental compartment.

SIMILARITY OF PHYSICAL-CHEMICAL PROPERTIES BETWEEN THE TARGET AND SOURCE SUBSTANCES
Physical-chemical data show that the physical-chemical profiles of the target and source substances are very similar, as outlined in the data matrix. The target and source substances have exactly the same molecular weight and are of similarly low volatility. Both substances are extremely water soluble and possess similarly negative log Kow values. Passive absorption of a substance into a test species and distribution through its tissues are governed by the physical-chemical properties of the substance, particularly its molecular size, log P, and water solubility (Ref. 2). Both substances will therefore be similarly bioavailable in the aquatic environmental compartment.

SIMILARITY OF ECOTOXICOLOGICAL PROPERTIES BETWEEN THE TARGET AND SOURCE SUBSTANCES
Both experimental data and QSAR predictions show that the ecotoxicity of the target and source substances are very similar; see the attached report for complete details. The target and source are both considered to be of similarly low toxicity to algae (Ref. 3 & 4) and to activated sludge (Ref. 5 & 6) based on experimental data. The experimental data (Ref. 7 & 10) and QSAR predictions (Ref. 8 & 11) for the source substance and the QSAR predictions (Ref. 9 & 12) for the target substance are in very close agreement with each other indicating a similarly low toxicity to both Daphnia and fish. On this basis, the measured short-term toxicity to Daphnia and fish of the source substance is directly indicative of the toxicity of the target substance. Also, on the basis it is therefore expected that the long-term toxicity to Daphnia (Ref. 13) is directly indicative of the long-term toxicity of the target substance.

CONCLUSION
For each of the following ecotoxicity endpoints required by Annexes VII and VIII:
9.1.1 short-term toxicity on invertebrates (daphnia);
9.1.3 short-term toxicity on fish; and
9.1.5 long term study on invertebrates (daphnia)
values generated on the source substance will be directly applicable to the target substance.

4. DATA MATRIX
Refer to the attached Justification for read-across of ecotoxicity data report for data matrix details.

REFERENCES
1. Lyman, W.J.; Reehl, W.F.; Rosenblatt, D.H. (Editors). 1990. Handbook of Chemical Property Estimation Methods: Environmental Behavior of Organic Compounds. American Chemical Society (ACS) Washington, DC.
See IUCLID section 5.1.2:
Record Name: Hydrolysis (supporting), Type of Information: Expert Judgement

2. ECHA (2014). Guidance on information requirements and chemical safety assessment. Chapter R.7c: Endpoint specific guidance. Volume 2.0, November 2014. Available at: https://echa.europa.eu/documents/10162/13632/information_requirements_r7c_en.pdf/e2e23a98-adb2-4573-b450-cc0dfa7988e5

3. U.S. EPA (2003). IUCLID Data Set: Butane-1,3-diol [CAS: 107-88-0]. U.S. EPA (HPVIS). Available at: https://iaspub.epa.gov/oppthpv/document_api.download?FILE=c14133rr.pdf [Creation date: 30.10.2001; Last revision date: 14.07.2003]
See IUCLID section 6.1.5:
Record Name: Key - Toxicity to aquatic algae and cyanobacteria, Type of Information: Read-Across From Supporting Substance
Record Name: Toxicity to aquatic algae and cyanobacteria.001 (Read-Across), Type of Information: Experimental Study, Read-Across Source

4. OECD (2000). OECD HPV Integrated Database (CAS #110-63-4). Available at: http://www.inchem.org/documents/sids/sids/110634.pdf [Tokyo, March 15-17, 2000]
See IUCLID section 6.1.5:
Record Name: Toxicity to aquatic algae and cyanobacteria.002 (Read-Across), Type of Information: Experimental Study, Read-Across Supporting Information

5. Schultz, T.W.; Seward-Nagel, J.; Foster, K.A.; Tucker, V.A. 2004. Population growth impairment of aliphatic alcohols to Tetrahymena. Environmental Toxicology 19(1):1-10.
See IUCLID section 6.1.7:
Record Name: Key - Toxicity to microorganisms, Type of Information: Read-Across From Supporting Substance
Record Name: Toxicity to microorganisms.001 (Read-Across), Type of Information: Experimental Study, Read-Across Source

6. Seward, J.R.; Glendon, D. S.; Schultz, T.W. 2001. Reproducibility of toxicity across mode of toxic action in the Tetrahymena population growth impairment assay. Aquatic toxicology 53(1):33-47
See IUCLID section 6.1.7:
Record Name: Toxicity to microorganisms.002 (Read-Across), Type of Information: Experimental Study, Read-Across Supporting Information

7. U.S. EPA (2003). IUCLID Data Set: Butane-1,3-diol [CAS: 107-88-0]. U.S. EPA (HPVIS). Available at: https://iaspub.epa.gov/oppthpv/document_api.download?FILE=c14133rr.pdf [Creation date: 30.10.2001; Last revision date: 14.07.2003]
See IUCLID section 6.1.3:
Record Name: Short-term toxicity to aquatic invertebrates (Read-Across), Type of Information: Experimental Study, Read-Across Source

8. VEGA in silico platform – Version 1.2.4. 2017. Prediction and Applicability Domain analysis for models: Daphnia Magna LC50 48h (EPA) 1.0.7.
See IUCLID section 6.1.3:
Record Name: Short-term toxicity to aquatic invertebrates.002 (QSAR) (Read-Across), Type of Information: (Q)SAR, Read-Across Supporting Information

9. VEGA in silico platform – Version 1.2.4. 2017. Prediction and Applicability Domain analysis for models: Daphnia Magna LC50 48h (EPA) 1.0.7.
See IUCLID section 6.1.3:
Record Name: Short-term toxicity to aquatic invertebrates.001 (QSAR) (Read-Across), Type of Information: (Q)SAR, Read-Across Supporting Information

10. U.S. EPA (2003). IUCLID Data Set: Butane-1,3-diol [CAS: 107-88-0]. U.S. EPA (HPVIS). Available at: https://iaspub.epa.gov/oppthpv/document_api.download?FILE=c14133rr.pdf [Creation date: 30.10.2001; Last revision date: 14.07.2003]
See IUCLID section 6.1.1:
Record Name: Short-term toxicity to fish (Read-Across), Type of Information: Experimental Study, Read-Across Source

11. VEGA in silico platform – Version 1.2.4. 2017. Prediction and Applicability Domain analysis for models: Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2.
See IUCLID section 6.1.1:
Record Name: Short-term toxicity to fish.002 (QSAR) (Read-Across), Type of Information: (Q)SAR, Read-Across Supporting Information

12. VEGA in silico platform – Version 1.2.4. 2017. Prediction and Applicability Domain analysis for models: Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2.
See IUCLID section 6.1.1:
Record Name: Short-term toxicity to fish.001 (QSAR) (Read-Across), Type of Information: (Q)SAR, Read-Across Supporting Information

13. OECD (2000). OECD HPV Integrated Database (CAS #110-63-4). Available at: http://www.inchem.org/documents/sids/sids/110634.pdf [Tokyo, March 15-17, 2000]
See IUCLID section 6.1.X:
• Record Name: Long-term toxicity to aquatic invertebrates (Read-Across), Type of Information: Experimental Study, Read-Across Supporting Information

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

data waiving: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across: supporting information

Specific details on test material used for the study:

(R)-(-)-Butane-1,3-diol value is read-across from supporting 1,4-butanediol (203-786-5; 110-63-4) data.

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

> 1 000 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mobility

Validity criteria fulfilled:

not specified

Conclusions:

The 48-h EC50 for acute effects to daphnids of 1,4-butanediol to Daphnia magna is > 1000 mg/L. Values generated on the source substance will be directly applicable to the target substance. The predicted 48-h EC50 for acute toxicity to daphnids for (R)-(-)-butane-1,3-diol is > 1000 mg/L.

Executive summary:

The acute toxicity of 1,4-butanediol was tested under semi-static conditions in a 48-h toxicity study on the water flea (Daphnia magna) following OECD TG 202. Analytical verification of the test substance concentrations revealed recovery rates of > 80 % after 48 h. Based on nominal concentrations, the 48-h EC50 was determined to be > 1000 mg/L. Values generated on the source substance will be directly applicable to the target substance. The predicted 48-h EC50 for acute toxicity to daphnids for (R)-(-)-butane-1,3-diol is > 1000 mg/L.

Description of key information

The acute toxicity of 1,4-butanediol was tested under semi-static conditions in a 48-h toxicity study on the water flea (Daphnia magna) following OECD TG 202. Analytical verification of the test substance concentrations revealed recovery rates of > 80 % after 48 h. Based on nominal concentrations, the 48-h EC50 was determined to be > 1000 mg/L. Values generated on the source substance will be directly applicable to the target substance. The predicted 48-h EC50 for acute toxicity to daphnids for (R)-(-)-butane-1,3-diol is > 1000 mg/L.

 

HYPOTHESIS FOR THE ANALOGUE APPROACH

Data for butane-1,4-diol (CAS No. 110-63-4) is used to address certain ecotoxicological data requirements for (R)-(-)-butane-1,3-diol (CAS No. 6290-03-5) in an analogue read-across approach. The basis for this read-across approach is the similarity of structure, physical-chemical properties and ecotoxicity of the source and target substances.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

1 000 mg/L