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Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation, other
Remarks:
QSAR analysis
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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-en-ol 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
- Protein binding by OASIS v1.4
- Chemical elements (subcategorization)
- Organic functions 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 analogues.


5. APPLICABILITY DOMAIN
The target chemical, scopolamine 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 Protein binding by OASIS v1.4

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

c) Referential boundary:
The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr OR Group 10 - Trans.Metals Ni,Pd,Pt OR Group 12 - Trans.Metals Zn,Cd,Hg OR Group 14 - Metalloids Si,Ge OR Group 14 - Metals Sn,Pb OR Group 15 - Nitrogen N OR Group 15 - Phosphorus P OR Group 16 - Sulfur S OR Group 17 - Halogens Br OR Group 17 - Halogens Cl OR Group 17 - Halogens F OR Group 17 - Halogens F,Cl,Br,I,At OR Group 6 - Trans.Metals Cr,Mo,W OR Group 9 - Trans.Metals Co,Rh,Ir by Chemical elements

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

e) Referential boundary:
The target chemical should be classified as 1,2-diol OR Acetal OR Aldehyde OR Alkene OR Alkylarylether OR Alkyne OR Alpha-hydroxyacid OR Aromatic compound OR Carbonic acid derivative OR Carbonic acid diester OR Carbonyl compound OR Carboxylic acid OR Carboxylic acid derivative OR Carboxylic acid ester OR CO2 derivative (general) OR Dialkylether OR Enol OR Enolether OR Ether OR Hemiacetal OR Heterocyclic compound OR Ketone OR Lactone OR No functional group found OR Secondary alcohol OR Tertiary alcohol by Organic functional groups, Norbert Haider (checkmol)

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

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

h) Parametric boundary:
The target chemical should have a value of log Kow which is >= 1.82

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


6. ADEQUACY OF THE RESULT
The predicition is based on 7 neighbours' values, 5 of them equal to prediction. Prediction confidence is measured by the p value = 0.0625

Data source

Reference
Reference Type:
other: Expert statement/QSAR
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

Constituent 1
Chemical structure
Reference substance name:
Oct-7-en-1-ol
EC Number:
236-122-8
EC Name:
Oct-7-en-1-ol
Cas Number:
13175-44-5
Molecular formula:
C8H16O
IUPAC Name:
oct-7-en-1-ol
Specific details on test material used for the study:
Refer to report 0312799-TOX1 attached

Results and discussion

In vitro / in chemico

Results
Key result
Run / experiment:
other: QSAR
Remarks on result:
no indication of skin sensitisation

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
It is recognised that corrosive properties do not preclude performing in silico assessments. For this reason, in silico assessment using the OECD Toolbox has been undertaken to assesses the relevant data available for Oct-7 -en-1 -ol and similar chemicals. In conclusion, the in silico estimates from the OECD Toolbox indicates that Oct-7-en-1-ol is predicted to be a devoid of skin sensitisation potential based on protein binding, deemed to be an applicable domain. No further work is considered necessary in addressing this endpoint. Therefore, according to Annex I for Regulation (EC) 1272/2008 the active ingredient, Oct-7-en-1-ol has no obligatory labelling requirement for skin sensitisation and is unclassified for this endpoint, however Oct-7-en-1-ol is classified as skin corrosion (Category 1B).
Executive summary:

It is recognised that corrosive properties do not preclude performing in silico assessments. For this reason, in silico assessment using the OECD Toolbox has been undertaken to assesses the relevant data available for Oct-7 -en-1 -ol and similar chemicals. In conclusion, the in silico estimates from the OECD Toolbox indicates that Oct-7-en-1-ol is predicted to be a devoid of skin sensitisation potential based on protein binding, deemed to be an applicable domain. No further work is considered necessary in addressing this endpoint. Therefore, according to Annex I for Regulation (EC) 1272/2008 the active ingredient, Oct-7-en-1-ol has no obligatory labelling requirement for skin sensitisation and is unclassified for this endpoint, however Oct-7-en-1-ol is classified as skin corrosion (Category 1B).