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Diss Factsheets

Ecotoxicological information

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:
short-term toxicity to aquatic invertebrates
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

Constituent 1
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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
Chemical structure
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 concentrationsopen allclose all
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
>= 0.445 - <= 0.465 mg/L
Remarks on result:
other:
Remarks:
Calculated value for the Neroli oil
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.238 mg/L
Remarks on result:
other:
Remarks:
d-Limonene QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
4.698 mg/L
Remarks on result:
other:
Remarks:
Linalool QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.615 mg/L
Remarks on result:
other:
Remarks:
Beta-pinene QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
1.997 mg/L
Remarks on result:
other:
Remarks:
Linalyl acetate QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.216 mg/L
Remarks on result:
other:
Remarks:
Ocimene QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
5.18 mg/L
Remarks on result:
other:
Remarks:
Alpha-terpineol QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.216 mg/L
Remarks on result:
other:
Remarks:
Myrcene QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
1.865 mg/L
Remarks on result:
other:
Remarks:
Geranyl acetate QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
3.943 mg/L
Remarks on result:
other:
Remarks:
Geraniol QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.072 mg/L
Remarks on result:
other:
Remarks:
Nerolidol (trans) QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
3.943 mg/L
Remarks on result:
other:
Remarks:
Nerol QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.061 mg/L
Remarks on result:
other:
Remarks:
Farnesol (trans trans) QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
1.865 mg/L
Remarks on result:
other:
Remarks:
Neryl acetate QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.719 mg/L
Remarks on result:
other:
Remarks:
Alpha-pinene QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.313 mg/L
Remarks on result:
other:
Remarks:
Sabinene QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
3.045 mg/L
Remarks on result:
other:
Remarks:
Indole QSAR predicted value
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
11.728 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 daphnids was predicted as follows:

Target Substance

ECOSAR Class Used

DaphnidsLC50–48 hr

d-Limonene

Neutral organics

0,238

 

Linalool

Neutral organics (base line toxicity)

4,698

 

β-pinene

Neutral organics

0,615

 

Linalyl Acetate

Vinyl/Allyl Esters

1,997

 

Ocimene

Neutral organics

0,216

 

α-Terpineol

Neutral organics

5,180

 

Myrcene

Neutral organics

0,216

 

Geranyl acetate

Vinyl/Allyl Esters

1,865

 

Geraniol

Neutral organics (base line toxicity)

3,943

 

Nerolidol (trans)

Neutral organics (base line toxicity)

0,072

 

Nerol

Neutral organics (base line toxicity)

3,943

 

Farnesol (trans trans)

Neutral organics

0,061

 

Neryl acetate

Vinyl/Allyl Esters

1,865

 

α-pinene

Neutral organics

0,719

 

Sabinene

Neutral organics

0,313

 

Indole

Pyrazoles/Pyrroles

3,045

 

Methyl Anthranilate

Anilines (Hindered)

11,728

 

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
The acute toxicity (48h-EC50) of Neroli oil towards Daphnia magna is between 0.445 and 0.465 mg/L
Executive summary:

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

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

48h-EC50 values were calculatd for each individual constituent using QSAR for one or more relevant chemical groups to which the related constituent belongs.

The 48h-EC50 of Neroli oil towards Daphnia magna was calculated to be between 0.445 and 0.465 mg/L