Alcohols, C13-15

Endpoint summary

Description of key information

Acute Oral Toxicity: 

In Acute oral toxicity, LD50 value was predicted based on OECD QSAR toolbox for target Alcohols, C13-15 (90604-31-2) was estimated to be 7101.12mg/kg bw, and for different studies available on the structurally similar read across substance tridecyl alcohol (112 -70 -9)and Tridecanol(26248-42-0) . All these studies concluded that the LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Alcohols, C13-15 (90604-31-2)cannot be classified for acute oral toxicity.

Acute Dermal Toxicity:

In Acute dermal toxicity, LD50 value was predicted based on OECD QSAR toolbox for target substance Alcohols, C13-15 (90604-31-2) was estimated to be >2000 mg/kg bw, and for different studies available on structurally similar read across substance 1-Tetradecanol (112-72-1) and tridecyl alcohol (122-70-9). All these studies concluded that the LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Alcohols, C13-15 (90604-31-2) cannot be classified for acute dermal toxicity.

 

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records

Reference

Endpoint:

acute toxicity: oral

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 from OECD QSAR toolbox v3.4 and the QMRF report has been attached.

Qualifier:

equivalent or similar to guideline

Guideline:

other: As mentioned below

Principles of method if other than guideline:

Prediction was done using OECD QSAR toolbox v3.4, 2018

GLP compliance:

not specified

Test type:

other: not specified

Limit test:

no

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

Species:

rat

Strain:

Sprague-Dawley

Sex:

male/female

Details on test animals or test system and environmental conditions:

No data available

Route of administration:

oral: gavage

Vehicle:

not specified

Details on oral exposure:

No data available

Doses:

7101.12mg/kg bw

No. of animals per sex per dose:

No data available

Control animals:

not specified

Details on study design:

No data available

Statistics:

No data available

Preliminary study:

No data available

Sex:

male/female

Dose descriptor:

LD50

Effect level:

7 101.12 mg/kg bw

Based on:

test mat.

Remarks on result:

other: 50% mortality was observed

Mortality:

No data available

Clinical signs:

other: No data available

Gross pathology:

No data available

Other findings:

No data available

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

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 >> 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 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 by ROS formation (indirect) or direct radical attack on DNA OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives 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 acylation involving a leaving group OR SN2 >> Direct acylation involving a leaving group >> Acyl Halides 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 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 No alert found by DNA binding by OECD

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Methylenedioxyphenyl OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR SN2 OR SN2 >> Epoxidation of Aliphatic Alkenes OR SN2 >> Epoxidation of Aliphatic Alkenes >> Halogenated polarised alkenes OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR Non binder, without OH or NH2 group OR Strong binder, OH group OR Very strong binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Not known precedent reproductive and developmental toxic potential by DART scheme v.1.0

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Alkoxy propanol derivatives OR Alkyl amide, urea, thiourea, nitroso urea, carbonate, guanidine and carbamate derivatives (21b1) OR Alkyl amide, urea, thiourea, nitroso urea, carbonate, guanidine and carbamate derivatives (21b1) >> Carbonate compounds OR Beta alkyl substituted alcohols- sub category (25b) OR C1 to C4 non-branched alkyl alcohols- sub category (25a) OR Di-substituted hydrocarbons (24a) OR Di-substituted hydrocarbons (24b) OR Known precedent reproductive and developmental toxic potential OR Miscellaneous non-cyclic chemicals (20) OR Multi-halogenated alkyl ethers (23b) by DART scheme v.1.0

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N by Chemical elements

Domain logical expression index: "n"

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

Domain logical expression index: "o"

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

Domain logical expression index: "p"

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

Domain logical expression index: "q"

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

Domain logical expression index: "r"

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

Domain logical expression index: "s"

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

Domain logical expression index: "t"

Similarity boundary:Target: CCCCCCCCCCCCCO
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "u"

Similarity boundary:Target: CCCCCCCCCCCCCO
Threshold=100%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "v"

Similarity boundary:Target: CCCCCCCCCCCCCO
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "w"

Parametric boundary:The target chemical should have a value of log Kow which is >= 5.11

Domain logical expression index: "x"

Parametric boundary:The target chemical should have a value of log Kow which is <= 6.73

Interpretation of results:

other: Not classified

Conclusions:

LD50 value was estimated to be 7101.12mg/kg bw. When male and female Sprague-Dawley rats were exposed with Alcohols, C13-15 (90604-31-2)by orally.

Executive summary:

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Alcohols, C13-15 (90604-31-2). LD50 value was estimated to be 7101.12mg/kg bw. When male and female Sprague-Dawley rats were exposed with Alcohols, C13-15 (90604-31-2)by orally.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

7 101.12 mg/kg bw

Quality of whole database:

Data is Klimicsh 2 and from QSAR Toolbox 3.4. (2018)

Acute toxicity: via inhalation route

Endpoint conclusion

Endpoint conclusion:

no study available

Acute toxicity: via dermal route

Link to relevant study records

Reference

Endpoint:

acute toxicity: dermal

Type of information:

experimental study

Adequacy of study:

weight of evidence

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

secondary literature

Justification for type of information:

Data from secondary source

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 402 (Acute Dermal Toxicity)

Principles of method if other than guideline:

Acute dermal toxicity study of Alcohols, C13-15 was performed in rabbits.

GLP compliance:

not specified

Test type:

other: not specified

Limit test:

no

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

Species:

rabbit

Strain:

not specified

Sex:

not specified

Details on test animals or test system and environmental conditions:

No data available

Type of coverage:

other: dermal

Vehicle:

not specified

Details on dermal exposure:

No data available

Duration of exposure:

No data available

Doses:

2000

No. of animals per sex per dose:

No data available

Control animals:

not specified

Details on study design:

No data available

Statistics:

No data available

Preliminary study:

No data available

Sex:

not specified

Dose descriptor:

LD50

Effect level:

> 2 000 mg/kg bw

Based on:

test mat.

Remarks on result:

other: No mortality observed

Mortality:

No mortality observed

Clinical signs:

other: No data available

Gross pathology:

No data available

Other findings:

No data available

Interpretation of results:

other: Not classified

Conclusions:

The LD50 value was considered to be >2000mg/kg bw. When rabbits were treated with Alcohols, C13-15 (90604-31-2) by dermal application.

Executive summary:

Acute dermal toxicity study was carried out in rabbits using Alcohols, C13-15(90604-31-2).No mortality was observed at dose 2000 mg/kg bw. HenceThe LD50 value was considered to be >2000mg/kg bw. When rabbits were treated withAlcohols, C13-15(90604-31-2) by dermal application.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

2 000 mg/kg bw

Quality of whole database:

Data is Klimicsh 4 and from secondary source

Additional information

Acute Oral Toxicity: 

In different studies, Alcohols, C13-15 (90604-31-2) has been investigated for acute oral toxicity to a greater or lesser extent. Often the studies are based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for Alcohols, C13-15 (90604-31-2) along with the study available on the structurally similar read across substance tridecyl alcohol (112 -70 -9)and Tridecanol(26248-42-0).The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Alcohols, C13-15 (90604-31-2). LD50 value was estimated to be 7101.12mg/kg bw. When male and female Sprague-Dawley rats were exposed with Alcohols, C13-15 (90604-31-2) by orally.

In another experimental study conducted by Henry F. Smyth Jr., Charles P. Carpenter, Carrol S. Well, Urbano C. Pozzani & Jean A. Striegel (American Industrial Hygiene Association Journal, 1962, 23:2, 95-107) for the structurally similar read across substance tridecyl alcohol (112 -70 -9). Acute Oral toxicity studies were carried out to estimate the toxicity of tridecyl alcohol (112 -70 -9) Single oral dose toxicity is estimated by the gastric intubation of groups of five non-fasted, Carworth-Wistar male rats, four to five weeks of age and 90 to120 grams in weight which have been reared in our own colony and maintained from time of weaning on Rockland rat diet, complete. The dosages are arranged in a logarithmic series differing by a factor of two. Whenever possible, the chemical is administered undiluted form. The most probable LD50 value and its fiducial range are estimated by the method of Thompson, using the Tables of Weil. The figures in parentheses show limits of ± 1.96 standard deviations while the absence of parentheses indicates that no range is calculable because no dosage resulted in fractional mortality.50% mortality was observed at dose concentration 17200mg/kg bw. Hence, LD50 (with± 1.96 standard deviations) was considered to be 17200mg/kg (12.3 – 23.9).When Carworth - Wistar rats were treated with tridecyl alcohol (112 -70 -9) orally.

In another experimental study conducted by U.S. National Library of Medicine (ChemIDplusA TOXNET Database, 2017) for the structurally similar read across substance tridecyl alcohol (112 -70 -9). In acute oral toxicity study, rats were treated with Tridecanol(26248-42-0) orally. 50% mortality was observed in treated mouse at 4750 mg/kg bw. Behavioural changes like somnolence (general depressed activity), effects on lung, thorax, or respiration: dyspnea and effects on brain and coverings: recordings from specific areas of CNS were observed .Therefore,LD50 was considered to be 4750mg/kg bw. When rats were treated with Tridecanol(26248-42-0) orally.  

Thus, based on the above studies on Alcohols, C13-15 (90604-31-2) and it’s structurally similar read across substances tridecyl alcohol (112 -70 -9)and Tridecanol(26248-42-0) it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Alcohols, C13-15 (90604-31-2) cannot be classified for acute oral toxicity.

Acute Dermal Toxicity:

In different studies, Alcohols, C13-15 (90604-31-2) has been investigated for acute dermal toxicity to a greater or lesser extent. Often the studies are based on in vivo experiments and estimated data in rodents, i.e. most commonly in rabbits for Alcohols, C13-15 (90604-31-2) along with the study available on structurally similar read across substance 1-Tetradecanol (112-72-1) and tridecyl alcohol (122-70-9). The studies are summarized as below –

The experimental study conducted by EUROPEAN COMMISSION – European Chemicals Bureau (IUCLID DATASET, 2000) Acute dermal toxicity study was carried out in rabbits using Alcohols, C13-15(90604-31-2).No mortality was observed at dose 2000 mg/kg bw. Hence the LD50 value was considered to be >2000mg/kg bw. When rabbits were treated with Alcohols, C13-15(90604-31-2) by dermal application.

In another experimental study conducted by D.L.J. Opdyke (Food and Cosmetics Toxicology. Vol. 13, Pg. 699, 1975) for the structurally similar read across substance 1-Tetradecanol (112-72-1).Acute dermal toxicity study was carried out in rabbits using 1-Tetradecanol (112-72-1).No mortality was observed at dose 5000 mg/kg bw. Hence the LD50 value was considered to be >5000mg/kg bw. When rabbits were treated with 1-Tetradecanol (112-72-1) by dermal application.

In another experimental study conducted by R. A. SCALA & E. G. BURTIS (American Industrial Hygiene Association Journal, (1973), 34:11, 493-499) for the structurally similar read across substance tridecyl alcohol (122-70-9). In acute dermal toxicity study, albino rabbits were treated with tridecyl alcohol in the concentration of 0.10, 0.316, 1.00, and 3.16 ml/kg on the closely clipped, intact abdominal skin. The exposed area was covered with an occlusive binding of dental damming for 24 hours. Moderate Imitation and 50 % mortality were observed at 2600 mg/kg dose. Therefore, LD 50 was considered to be 2600 mg/kg when albino rabbits were treated with tridecyl alcohol (122-70-9) by dermal application.

Thus, based on the above studies on Alcohols, C13-15(90604-31-2) and it’s structurally similar read across substances 1-Tetradecanol (112-72-1) and tridecyl alcohol (122-70-9) it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Alcohols, C13-15(90604-31-2) cannot be classified for acute dermal toxicity.

 

Justification for classification or non-classification

Thus, comparing this value with the criteria of CLP regulation, Alcohols, C13-15(90604-31-2) cannot be classified for acute oral and dermal toxicity.