Oct-7-enal

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Remarks:

QSAR analysis

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

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:

1. OECD Toolbox

2. OECD Toolbox (v. 3.4.0.17)

3. Input into model via CAS number / SMILES

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Workflow:
Profiling the structure of oct-7-enal from the chemical databases in the Toolbox produced positive results for:
- Aquatic toxicity classification by ECOSAR (primary grouping)
The following categories were therefore formed using this information

Mechanistic:
- Protein binding by OASIS v1.4
- Protein binding by OECD
- Protein binding potency

Sub-categorization
- Chemical elements (subcategorization)
- Organic functional groups, Norbert Haider

Organic function group similarity and protein binding categories were then combined to give a category that was both structurally and mechanistically similar so as to increase the robustness of the estimations, resulting in the group of 35 values.


5. APPLICABILITY DOMAIN
The target chemical, oct-7-enal met the applicability domain used to provide a read-across estimation

The applicability domain is defined by following scheme
a) Referential boundary:
The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

b) Referential boundary:
The target chemical should be classified as Aldehyde AND Carbonyl compound by Organic functional groups, Norbert Haider (checkmol)

c) Referential boundary:
The target chemical should be classified as 1,2-aminoalcohol OR 1,2-diol OR Acetal OR Alcohol OR Alkene OR Alkyl bromide OR Alkyl chloride OR Alkyl fluoride OR Alkyl halide OR Alkyl iodide OR Alkylarylether OR Alkyne OR Alpha-aminoacid OR Alpha-hydroxyacid OR Aminal OR Amine OR Anion OR Aromatic compound OR Aryl bromide OR Aryl chloride OR Aryl halide OR Aryl iodide OR Azo compound OR Carbamic acid derivative OR Carbamic acid ester (uretane) OR Carbonic acid derivative OR Carbonic acid diester OR Carboxylic acid OR Carboxylic acid amide OR Carboxylic acid anhydride OR Carboxylic acid derivative OR Carboxylic acid ester OR Carboxylic acid imide OR Carboxylic acid prim. amide OR Carboxylic acid salt OR Carboxylic acid sec. amide OR Carboxylic acid subst. imide OR Carboxylic acid tert. amide OR Cation OR CO2 derivative (general) OR Dialkylether OR Diarylether OR Enol OR Enolether OR Ether OR Halogen derivative OR Hemiacetal OR Heterocyclic compound OR Hydroxy compound OR Isocyanate OR Isothiocyanate OR Ketone OR Lactam OR Lactone OR Nitrile OR Nitro compound OR No functional group found OR N-oxide OR Organometallic compound OR Oxime OR Phenol OR Phosphine OR Phosphoric acid derivative OR Phosphoric acid ester OR Primary alcohol OR Primary aliphatic amine OR Primary amine OR Primary aromatic amine OR Quaternary ammonium salt OR Secondary alcohol OR Secondary aliphatic amine OR Secondary amine OR Secondary aromatic amine OR Secondary mixed amine (aryl, alkyl) OR Sufoxide OR Sulfenic acid derivative OR Sulfone OR Sulfonic acid OR Sulfonic acid derivative OR Sulfuric acid OR Sulfuric acid derivative OR Sulfuric acid monoester OR Tertiary alcohol OR Tertiary aliphatic amine OR Tertiary amine OR Tertiary mixed amine OR Thiocarbonic acid derivative OR Thiocarboxylic acid derivative OR Thiocarboxylic acid ester OR Thioether OR Urea by Organic functional groups, Norbert Haider (checkmol)

d) Referential boundary:
The target chemical should be classified as Aldehyde AND Allyl by Organic Functional groups (nested)

e) Referential boundary:
The target chemical should be classified as Alkane branched with quaternary carbon OR Alkane, branched with tertiary carbon OR Cycloalkene OR Isopropyl OR Overlapping groups OR Terpenes by Organic Functional groups (nested)

f) Parametric boundary:
The target chemical should have a value of log Kow which is >= 0.346

g) Parametric boundary:
The target chemical should have a value of log Kow which is <= 4.67

6. ADEQUACY OF THE RESULT
The predicition is based on 35 neighbours' values, 29 of them equal to prediction. Prediction confidence is measured by the p value = 0.0000584

Data source

Reference

Reference Type:

other: Expert opinion

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Qualifier:

no guideline available

Principles of method if other than guideline:

QSAR analysis

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Oct-7-enal

EC Number:

244-449-2

EC Name:

Oct-7-enal

Cas Number:

21573-31-9

Molecular formula:

C8H14O

IUPAC Name:

oct-7-enal

Specific details on test material used for the study:

Refer to report 0312799-TOX3 attached

Results and discussion

In vivo (LLNA)

Results

Parameter:

other: n/a

Variability:

n/a

Remarks on result:

not measured/tested

Applicant's summary and conclusion

Interpretation of results:

Category 1 (skin sensitising) based on GHS criteria

Conclusions:

In conclusion, the in silico estimates from the OECD Toolbox indicates that 7-OEL is predicted to be a skin sensitizer based on protein binding, deemed to be an applicable domain. As protein binding provides the highest predictive power in correctly identifying potential skin sensitisers, no further work is considered necessary in addressing this endpoint, with 7-OEL meeting the CLP classification "Skin Sensitiser Cat. 1".

Executive summary:

In conclusion, the in silico estimates from the OECD Toolbox indicates that 7-OEL is predicted to be a skin sensitizer based on protein binding, deemed to be an applicable domain. As protein binding provides the highest predictive power in correctly identifying potential skinsensitisers, no further work is considered necessary in addressing this endpoint, with 7-OEL meeting the CLP classification "Skin Sensitiser Cat. 1".