Registration Dossier

Administrative data

Endpoint:
skin sensitisation
Remarks:
other: QSAR
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Regulatory accepted model for assessment of chemical substances (included in OECD QSAR Toolbox)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2010

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: QSAR
Principles of method if other than guideline:
The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008)
GLP compliance:
no
Remarks:
not applicable to QSAR models
Type of study:
other: QSAR

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
Mineral Paraffin Oil is a complex UVCB substance. Data for components.

Results and discussion

Any other information on results incl. tables

Overview of QSAR/SAR estimations on sensitization potential of Mineral Paraffin Oil components

Method

 

Results

Remarks

Reference

Pentadecane, C15H32(CAS No. 629-62-9)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Hexadecane, C16H34(CAS No. 544-76-3)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Heptadecane, C17H36(CAS No. 629-78-7)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Octadecane, C18H38(CAS No. 593-45-3)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Nonadecane, C19H40(CAS No. 629-92-5)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Eicosane, C20H42(CAS No. 112-95-8)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Henicosane, C21H44(CAS No. 629-94-7)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Docosane, C22H46(CAS No. 629-97-0)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Tricosane, C23H48(CAS No. 638-67-5)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Tetracosane, C24H50 (CAS No. 646-31-1)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Pentacosane, C25H52 (CAS No. 629-99-2)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Hexacosane, C26H54 (CAS No 630-01-3)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Heptacosane, C27H56 (CAS No. 593-49-7)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Octacosane, C28H58 (CAS No. 630-02-4)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Nonacosane, C29H60 (CAS No. 630-03-5)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Triacontane, C30H62(CAS No. 638-68-6)

 

QSAR Method:

Toxtree (Estimation of

Toxic Hazard –A Decision Tree Approach) based on SMILES

No skin sensitisation alerts identified

The decision logic is based on Skin Sensitisation Alerts: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach (Enoch et al, 2008) as follows:

 

QSNAR.SNAr-Nucleophilic Aromatic Substitution:No

QSB.Schiff Base Formation:No

QMA.Michael Acceptor:No

Qacyl.Acyl Transfer Agents:No

QSSN2.SN2-Nucleophilic Aliphatic Substitution:No

Q6.At least one alert for skin sensitisation?No

 

Class No skin sensitisation alerts identified

 

Toxtree, v. 2.5.0

Applicant's summary and conclusion

Conclusions:
no alerts for sensitising properties of Mineral Paraffin Oil components were identified with the applicable QSAR models.