Alcohols, C13-15

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Endpoint:

biodegradation in water: screening tests

Type of information:

(Q)SAR

Adequacy of study:

key study

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:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))

Principles of method if other than guideline:

The prediction was done by using OECD QSAR tool box v3.4

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: Alcohols, C13-15
- IUPAC name: Alcohols, C13-15
- Molecular formula: C13H280 + C15H32O
- Molecular weight: 208.78 g/mole
- Substance type: Organic
- Physical state: Liquid
- SMILES: CCCCCCCCCCCCCO

Oxygen conditions:

not specified

Inoculum or test system:

other: Microorganisms

Duration of test (contact time):

28 d

Parameter followed for biodegradation estimation:

other: BOD

Key result

Parameter:

other: % degradation by BOD

Value:

87.771

Sampling time:

28 d

Remarks on result:

other: Other details not available

Details on results:

Percent biodegradation of the test chemical Alcohols, C13-15 was estimated to be 87.77% by considering BOD as parameter and Microorganism as inoculum in 28 days.

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

((((((((((((((("a" or "b" )  and ("c" and ( not "d") )  )  and "e" )  and "f" )  and "g" )  and "h" )  and "i" )  and "j" )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and "o" )  and ("p" and ( not "q") )  )  and ("r" and ( not "s") )  )  and ("t" and ( not "u") )  )  and ("v" and "w" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Long chain alcohols by OECD HPV Chemical Categories

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinones and Trihydroxybenzenes OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated thioketene formation OR AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated thioketene formation >> Haloalkenes with Electron-Withdrawing Groups OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR Non-covalent interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR Radical OR Radical >> Generation of ROS by glutathione depletion (indirect) OR Radical >> Generation of ROS by glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones and Trihydroxybenzenes OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic substitution after carbenium ion formation OR SN1 >> Nucleophilic substitution after carbenium ion formation >> Monohaloalkanes OR SN2 OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction >> Monohaloalkanes OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Haloalkenes with Electron-Withdrawing Groups OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Monohaloalkanes OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal Dihaloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers by DNA binding by OASIS v.1.4

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 1) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 6) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Basesurface narcotics by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aromatic chloride   [-CL] by Bioaccumulation - metabolism alerts

Domain logical expression index: "m"

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

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Aromatic-CH3 by Bioaccumulation - metabolism alerts

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Moderate by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] AND -CH2-  [linear] AND Methyl  [-CH3] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as -CH2-  [cyclic] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] AND -CH2-  [linear] AND Methyl  [-CH3] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as -CH-   [linear] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] AND -CH2-  [linear] AND Methyl  [-CH3] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Aromatic-H by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "v"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 84 Da

Domain logical expression index: "w"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 243 Da

Validity criteria fulfilled:

not specified

Interpretation of results:

readily biodegradable

Conclusions:

Percent biodegradation of the test chemical Alcohols, C13-15 was estimated to be 87.77% by considering BOD as parameter and Microorganism as inoculum in 28 days. On the basis of percent degradability value it can be concluded that test chemical Alcohols, C13-15 is readily biodegradable.

Executive summary:

Biodegradability of test chemical Alcohols, C13-15 (CAS no. 90604 -31 -2) was estimated by using OECD QSAR tool box v3.4 by considering seven closest reda across chemical log Kow as primary descriptor. Percent biodegradation of the test chemical Alcohols, C13-15 was estimated to be 87.77 % by considering BOD as parameter and Microorganism as inoculum in 28 days. On the basis of percent degradability value it can be concluded that test chemical Alcohols, C13-15 is readily biodegradable.

Description of key information

Biodegradability of test chemical Alcohols, C13-15 (CAS no. 90604 -31 -2) was estimated by using OECD QSAR tool box v3.4 by considering seven closest reda across chemical log Kow as primary descriptor. Percent biodegradation of the test chemical Alcohols, C13-15 was estimated to be 87.77 % by considering BOD as parameter and Microorganism as inoculum in 28 days. On the basis of percent degradability value it can be concluded that test chemical Alcohols, C13-15 is readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:

readily biodegradable

Additional information

Predicted data studies for target chemical Alcohols, C13-15 (CAS no. 90604 -31 -2) and supporting experimental studies for its structurally similar read across chemicals have been carried out and results are summarized below for biodegradation in water endpoint.

 

In first predicted data study biodegradability of test chemical Alcohols, C13-15 (CAS no. 90604 -31 -2) was estimated by using OECD QSAR tool box v3.4 by considering seven closest read across chemical log Kow as primary descriptor. Percent biodegradation of the test chemical Alcohols, C13-15 was estimated to be 87.77 % by considering BOD as parameter and Microorganism as inoculum in 28 days. On the basis of percent degradability value it can be concluded that test chemical Alcohols, C13-15 is readily biodegradable.

 

Another study was done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound Alcohols, C13-15 (CAS no. 90604 -31 -2) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical Alcohols, C13-15 is expected to be readily biodegradable.

 

Next study was experimental study done from authoritative database (J check, 2017) for read across chemical 1-Tridecanol (CAS no. 112-70-9) in this study the test chemical 1-Tridecanol was subjected to biodegradation test by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD and GC parameters. The initial concentration of read across chemical was 100 mg/L. The study design was of standard type. The read across chemical 1-Tridecanol showed 88.4 % biodegradability by BOD parameter and 100 % by GC parameter and activated sludge as inoculumin14 days. On the basis of percent degradability value it is concluded that read across chemical 1-Tridecanol is readily biodegradable.

 

Another supporting study was also done from authoritative database J check, 2017 for another read across chemical 1-Octanol (CAS no. 111-87-5) in this study the read across chemical 1-Octanol (CAS no. 111-87-5) was subjected to biodegradation test by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD, TOC and GC parameters. The initial concentration of read across chemical was 100 mg/L. The read across chemical 1-Octanol showed 89 % biodegradation by BOD parameter, 99 % biodegradation by TOC parameter and 100 % by GC parameter by using activated sludge as inoculums in 28 days. On the basis of percent degradability value it is concluded that read across chemical 1-Octanol is readily biodegradable.

 

By considering all the studies mentioned above it can be concluded that test chemical Alcohols, C13-15 (CAS no. 90604 -31 -2) is readily biodegradable.