Octan-3-ol

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

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:

Data is predicted using OECD QSAR toolbox version 3.3 and QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Prediction was done by using OECD QSAR toolbox v3.3

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: 3-Octanol
- IUPAC name: Octan-3-ol
- Molecular formula: C8H18O
- Molecular weight: 130.229 g/mole
- Smiles : C([C@@H](CC)O)CCCC
- Inchl: 1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
- Substance type: Organic
- Physical state: Colorless Liquid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Daphnia magna

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

184.506 mg/L

Nominal / measured:

not specified

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((("a" or "b" or "c" or "d" )  and "e" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and "n" )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alcohol AND Hydroxy compound AND Secondary alcohol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Hydroxy, aliphatic attach [-OH] by Organic functional groups (US EPA)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alcohol by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alcohol by Organic Functional groups

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Class 1 (narcosis or baseline toxicity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Neutral Organics by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Benzyl Alcohols OR Halo Alcohols OR Surfactants-Nonionic by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] AND -CH-   [linear] AND -CH2-  [linear] AND Linear C4 terminal chain  [CCC-CH3] AND Methyl  [-CH3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Aliphatic ether  [C-O-C] OR Alkyl substituent on aromatic ring OR Aromatic ether  [-O-aromatic carbon] OR Aromatic-CH2 OR Aromatic-H OR Benzene OR -C=CH  [alkenyl hydrogen] OR Carbon with 4 single bonds & no hydrogens OR -CH -  [cyclic] OR -CH2-  [cyclic] OR Number of fused acyclic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as No alert found by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Structural alert for nongenotoxic carcinogenicity OR Substituted n-alkylcarboxylic acids (Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Hydroxy, aliphatic attach [-OH] by Organic functional groups (US EPA)

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Tertiary Carbon by Organic functional groups (US EPA)

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as hours - days by Biodeg primary (Biowin 4) ONLY

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.837

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.79

Validity criteria fulfilled:

not specified

Conclusions:

The EC50 was estimated to be 184 mg/l when Daphnia magna was exposed with 3-Octanol.
On the basis of the effect concentration the test chemical is considered non-toxic and can be classified in the category "Not classified" as per CLP classification.

Executive summary:

In a prediction done by SSS (2018) using the OECD QSAR toolbox with log kow as the primary descriptor, the short term aquatic toxicity to invertebrates was estimated forcopper, 3-Octanol. The EC50 was estimated to be 184 mg/l when Daphnia magna was exposed with 3-Octanol.

On the basis of the effect concentration the test chemical is considered non-toxic and can be classified in the category "Not classified" as per CLP classification.

Description of key information

Short-term toxicity to aquatic invertebrates:

In a prediction done by SSS (2018) using the OECD QSAR toolbox with log kow as the primary descriptor, the short term aquatic toxicity to invertebrates was estimated forcopper, 3-Octanol. The EC50 was estimated to be 184 mg/l when Daphnia magna was exposed with3-Octanol.

On the basis of the effect concentration the test chemical is considered non-toxic and can be classified in the category "Not classified" as per CLP classification.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

184 mg/L

Additional information

Short-term toxicity to aquatic invertebrates:

In a prediction done by SSS (2018) using the OECD QSAR toolbox with log kow as the primary descriptor, the short term aquatic toxicity to invertebrates was estimated forcopper, 3-Octanol. The EC50 was estimated to be 184 mg/l when Daphnia magna was exposed with 3-Octanol.

On the basis of the effect concentration the test chemical is considered non-toxic and can be classified in the category "Not classified" as per CLP classification.

The above prediction was supported by experimental data summarized in Hazardous substance databank for 2-ETHYL-1-HEXANOL U.S National Library of Medicine 2013 and Water Research 38 (2004) 3693–3698 for the structurally similar read across substance 2 -Ethyl-1 -Hexanol (CAS 104 -76 -7).

2-ethylhexan-1-ol was used as a test material to evaluate its toxicity on Daphnia magna for 48 h . The test chemical was introduce in the concentration 100%,50%,25%,12.5% and 6.25% by volume) of solutions of 300 mg/L. The effect concentration (LC50) was observed to be 100 mg/l and the confidence interval is observed within (78-160 mg/l).

The above experimental study was supported by experimental result of another structurally similar read across substance octane-1 -ol (CAS: 111 -87 -5) summarized in Hazardous substance databank for 1-OCTANOL U.S National Library of Medicine 2013.

Octan-1-ol was used as a test material to evaluate toxicity on Daphnia magna in static condition for 42 h. The effect concentration (EC50) of Octan-1-ol on Daphnia magna after 24 h was observed to be 26mg/l.

 Even though the above effect concentration is considered as toxic, but Octan-1-ol is readily degradable in aquatic environment . Hence, Octan-1-ol is considered to be non toxic to Daphnia magna.

On the basis of effect concentration of tarfet as well as read across substance and considering the property of readily biodegradibility of the test chemical

3-Octanol can be considered non- toxic to aquatic invertebrates and can be classified as " Not classified" as per CLP