Oils, neroli

Toxicity to aquatic algae and cyanobacteria

Administrative data

Endpoint:

toxicity to aquatic algae and cyanobacteria

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

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. SOFTWARE
Episuite platform (version 4.11)

2. MODEL (incl. version number)
ECOSAR version 1.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The CAS number database is used to input SMILES notations and chemical names onto the data entry by entering the Chemical Abstract Service (CAS) Registry number for each target substances (see annex I of the attached QPRF).

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QPRF

5. APPLICABILITY DOMAIN
See attached QPRF

6. ADEQUACY OF THE RESULT
See attached QPRF

Cross-reference

Reason / purpose for cross-reference:

reference to same study

Data source

Reference

Reference Type:

other: QSAR model

Title:

ECOSAR v1.11

Author:

U.S. Environmental Protection Agency

Year:

2012

Bibliographic source:

US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSAR R.6

Deviations:

not applicable

Principles of method if other than guideline:

The toxicity of the NCS is calculated based on the ecotoxicity of the constituents according to the CLP additivity formula, using the calculated data for each constituent obtained from the ECOSAR model

Test material

Test material information

Constituent 1

Reference substance name:

(R)-p-mentha-1,8-diene

EC Number:

227-813-5

EC Name:

(R)-p-mentha-1,8-diene

Cas Number:

5989-27-5

Molecular formula:

C10H16

IUPAC Name:

4-isopropenyl-1-methylcyclohexene

Constituent 2

Reference substance name:

Linalool

EC Number:

201-134-4

EC Name:

Linalool

Cas Number:

78-70-6

Molecular formula:

C10H18O

IUPAC Name:

3,7-dimethylocta-1,6-dien-3-ol

Constituent 3

Reference substance name:

Pin-2(10)-ene

EC Number:

204-872-5

EC Name:

Pin-2(10)-ene

Cas Number:

127-91-3

Molecular formula:

C10H16

IUPAC Name:

6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane

Constituent 4

Reference substance name:

Linalyl acetate

EC Number:

204-116-4

EC Name:

Linalyl acetate

Cas Number:

115-95-7

Molecular formula:

C12H20O2

IUPAC Name:

1,5-dimethyl-1-vinylhex-4-en-1-yl acetate

Constituent 5

Reference substance name:

3,7-dimethylocta-1,3,6-triene

EC Number:

237-641-2

EC Name:

3,7-dimethylocta-1,3,6-triene

Cas Number:

13877-91-3

Molecular formula:

C10H16

IUPAC Name:

3,7-dimethylocta-1,3,6-triene

Constituent 6

Reference substance name:

p-menth-1-en-8-ol

EC Number:

202-680-6

EC Name:

p-menth-1-en-8-ol

Cas Number:

98-55-5

Molecular formula:

C10H18O

IUPAC Name:

p-menth-1-en-8-ol

Constituent 7

Reference substance name:

7-methyl-3-methyleneocta-1,6-diene

EC Number:

204-622-5

EC Name:

7-methyl-3-methyleneocta-1,6-diene

Cas Number:

123-35-3

Molecular formula:

C10H16

IUPAC Name:

7-methyl-3-methyleneocta-1,6-diene

Constituent 8

Reference substance name:

Geranyl acetate

EC Number:

203-341-5

EC Name:

Geranyl acetate

Cas Number:

105-87-3

Molecular formula:

C12H20O2

IUPAC Name:

3,7-dimethylocta-2,6-dien-1-yl acetate

Constituent 9

Reference substance name:

Geraniol

EC Number:

203-377-1

EC Name:

Geraniol

Cas Number:

106-24-1

Molecular formula:

C10H18O

IUPAC Name:

3,7-dimethylocta-2,6-dien-1-ol

Constituent 10

Reference substance name:

3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers

EC Number:

230-597-5

EC Name:

3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers

Cas Number:

7212-44-4

Molecular formula:

C15H26O

IUPAC Name:

3,7,11-trimethyldodeca-1,6,10-trien-3-ol

Constituent 11

Reference substance name:

Nerol

EC Number:

203-378-7

EC Name:

Nerol

Cas Number:

106-25-2

Molecular formula:

C10H18O

IUPAC Name:

3,7-dimethylocta-2,6-dien-1-ol

Constituent 12

Reference substance name:

Farnesol

EC Number:

225-004-1

EC Name:

Farnesol

Cas Number:

4602-84-0

Molecular formula:

C15H26O

IUPAC Name:

3,7,11-trimethyldodeca-2,6,10-trien-1-ol

Constituent 13

Reference substance name:

Neryl acetate

EC Number:

205-459-2

EC Name:

Neryl acetate

Cas Number:

141-12-8

Molecular formula:

C12H20O2

IUPAC Name:

3,7-dimethylocta-2,6-dien-1-yl acetate

Constituent 14

Reference substance name:

Pin-2(3)-ene

EC Number:

201-291-9

EC Name:

Pin-2(3)-ene

Cas Number:

80-56-8

Molecular formula:

C10H16

IUPAC Name:

2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

Constituent 15

Reference substance name:

Thuj-4(10)-ene

EC Number:

222-212-4

EC Name:

Thuj-4(10)-ene

Cas Number:

3387-41-5

Molecular formula:

C10H16

IUPAC Name:

1-isopropyl-4-methylenebicyclo[3.1.0]hexane

Constituent 16

Reference substance name:

Indole

EC Number:

204-420-7

EC Name:

Indole

Cas Number:

120-72-9

Molecular formula:

C8H7N

IUPAC Name:

1H-indole

Constituent 17

Reference substance name:

Methyl anthranilate

EC Number:

205-132-4

EC Name:

Methyl anthranilate

Cas Number:

134-20-3

Molecular formula:

C8H9NO2

IUPAC Name:

methyl 2-aminobenzoate

Test material form:

other: not applicable for in silico study

Results and discussion

Effect concentrations

Effect concentrations 1

Key result

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

>= 0.766 - <= 0.877 mg/L

Remarks on result:

other:

Remarks:

Calculated value for Neroli oil

Effect concentrations 2

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

0.522 mg/L

Remarks on result:

other:

Remarks:

d-Limonene QSAR predicted value

Effect concentrations 3

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

5.929 mg/L

Remarks on result:

other:

Remarks:

Linalool QSAR predicted value

Effect concentrations 4

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

1.123 mg/L

Remarks on result:

other:

Remarks:

Beta-pinene QSAR predicted value

Effect concentrations 5

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

0.437 mg/L

Remarks on result:

other:

Remarks:

Linalyl acetate QSAR predicted value

Effect concentrations 6

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

0.483 mg/L

Remarks on result:

other:

Remarks:

Ocimene QSAR predicted value

Effect concentrations 7

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

6.462 mg/L

Remarks on result:

other:

Remarks:

Alpha-terpineol QSAR predicted value

Effect concentrations 8

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

0.483 mg/L

Remarks on result:

other:

Remarks:

Myrcene QSAR predicted value

Effect concentrations 9

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

0.405 mg/L

Remarks on result:

other:

Remarks:

Geranyl acetate QSAR predicted value

Effect concentrations 10

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

5.148 mg/L

Remarks on result:

other:

Remarks:

Geraniol QSAR predicted value

Effect concentrations 11

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

0.22 mg/L

Remarks on result:

other:

Remarks:

Nerolidol (trans) QSAR predicted value

Effect concentrations 12

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

5.148 mg/L

Remarks on result:

other:

Remarks:

Nerol QSAR predicted value

Effect concentrations 13

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

0.191 mg/L

Remarks on result:

other:

Remarks:

Farnesol (trans trans) QSAR predicted value

Effect concentrations 14

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

0.405 mg/L

Remarks on result:

other:

Remarks:

Neryl acetate QSAR predicted value

Effect concentrations 15

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

1.273 mg/L

Remarks on result:

other:

Remarks:

Alpha-pinene QSAR predicted value

Effect concentrations 16

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

0.651 mg/L

Remarks on result:

other:

Remarks:

Sabinene QSAR predicted value

Effect concentrations 17

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

3.939 mg/L

Remarks on result:

other:

Remarks:

Indole QSAR predicted value

Effect concentrations 18

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

39.016 mg/L

Remarks on result:

other:

Remarks:

Methyl anthranilate QSAR predicted value

Any other information on results incl. tables

No study was conducted on the NCS itself.

The ECOSAR model was used to predict the aquatic toxicity of the constituents of the test item.

Full details are provided in the QPRF attached.

The aquatic toxicity of the constituents for algae was predicted as follows:

Target Substance	ECOSAR Class Used	Algae EC50-96 hr (mg/L)
(R)-p-mentha-1,8-diene	Neutral organics	0,5220
Linalool	Neutral organics (base line toxicity)	5,9290
β-pinene	Neutral organics	1,1230
Linalyl Acetate	Vinyl/Allyl Esters	0,4370
Ocimene	Neutral organics	0,4830
α-Terpineol	Neutral organics	6,4616
Myrcene	Neutral organics	0,483
Geranyl acetate	Vinyl/Allyl Esters	0,405
Geraniol	Neutral organics (base line toxicity)	5,148
Nerolidol (trans)	Neutral organics (base line toxicity)	0,220
Nerol	Neutral organics (base line toxicity)	5,148
Farnesol (trans trans)	Neutral organics	0,191
Neryl acetate	Vinyl/Allyl Esters	0,405
α-pinene	Neutral organics	1,273
Sabinene	Neutral organics	0,651
Indole	Pyrazoles/Pyrroles	3,939
Methyl Anthranilate	Anilines (Hindered)	39,016

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Conclusions:

The acute toxicity (96h-EC50) of Neroli oil towards algae is between 0.766 and 0.877 mg/L

Executive summary:

Neroli oil is a well-defined NCS containing multiple constituents.

The acute toxicity of Neroli oil towards algae was estimated using the QSAR ECOSAR v1.11 according to the NCS protocol.

96h-EC50 values were calculatd for each individual constituent using QSAR for one or more relevant chemical groups to which the related constituent belongs.

The 96h-EC50 of Neroli oil towards algae was calculated to be between 0.766 and 0.877 mg/L