Veratraldehyde

Endpoint summary

Description of key information

See additional information below.

Additional information

In the table below the acute aquatic toxicity data are summarised

Species	Guideline	Result in mg/l	Remarks
Pseudokirchneriella subcapitata	Read across from Piperonal	EC50 growth rate = 31 mg/l EC10 growth rate = 4.8 mg/l NOEC = 1.1.mg/l Based on measured values	Key study, Rel 2 (based on read across - Piperonal is tested in OECDTG 201 with K1)
Daphnia magna	Read across from Piperonal	EC50 48h = 52 mg/l  Based on measured values	Key study, Rel 2 (based on read across - Piperonal is tested in OECDTG 202 with K1)

Veratraldehyde and its aquatic toxicity using read across information from Piperonal (CAS number 120-57-0)

 

Introduction and hypothesis for the analogue approach

Veratraldehyde is a phenol structure with two short ether-alkyl chains attached in the meta and para positions of the phenol ring, both chains have one carbon. For Veratraldehyde data on aquatic toxicity are lacking. In accordance with Article 13 of REACH,lacking information can be generated by means of applying alternative methods such as QSARs, grouping and read-across. For assessingthe algae and Daphnia aquatic toxicity of Veratraldehyde the analogue approach is selected because for one closely related analogue Piperonal reliable data are available for both algae and Daphnia.

Hypothesis: The aquatic toxicity of Veratraldehyde is similar to Piperonal based on close similarity of their structures.

Available experimental information: The source chemical Piperonal has data on algae and Daphnia. In the study with algae, the 72 h-ErC50 was 31 mg/l and the NOEC for growth rate was 1.1 mg/l (OECD TG 201).In the study with Daphnia, the48 h-EC50 was 52 mg/l(OECD TG 202), both carried out under GLP and receive Kl. 1.

Target chemical and source chemical(s)

Chemical structures of the target chemical and the source chemical are shown in the data matrix. Also physico-chemical properties thought to be relevant for aquatic toxicity are listed in there.

Purity / Impurities

Veratraldehyde is a mono-constituent. The impurities are below 2% (<10%).

Analogue approach justification

According to Annex XI 1.5 read across can be used to replace testing when the similarity can be based on a common backbone and a common functional group. When using read across the result derived should be applicable for C&L and/or risk assessment and it should be presented with adequate and reliable documentation.

Analogue selection: Piperonal was selected because of the close structural similarity and adequate data were available. It was selected from all analogues identified in the OECD QSAR toolbox using Tanimoto similarity of 75% (similarity with atom pairs and atom centered fragments)and analogues identified in the RIFM database.

Structural similarities and differences:

Veratraldehyde and Piperonal are both methyl phenyl aldehydes, with two ether bonds attached opposite the aldehyde group. The difference with Piperonal is that Veratraldehyde has two loose CH3 groups attached to the ether, while Piperonal has the ether bonds in a ring structure resulting in an acetal group.

Bioavailability:

The similarity in aquatic toxicity can be assessed using the phys-chem properties of the source Piperonal and target Veratraldehyde. Both substances are well water soluble and have a low log Kow. Though Piperonal is somewhat less water soluble compared to Veratraldehyde(1400 mg/l and 14914, respectively)and has a slightly higher log Kow, this will not affect the aquatic toxicity profile.

Mode of Action and the prediction of the aquatic information:

The target and source (Veratraldehyde and Piperonal) are expected to have the same aldehyde type mode of action as presented by ECOSAR (mono-aldehydes).

Conversion using log Kow:

A conversion of the aquatic toxicity values is not performed. In view of the slightly higher log Kow of Piperonal and also the slightly lower molecular weight, the aquatic toxicity values are considered conservative (E.g. acute Daphnia result for Veratraldehyde after conversion would be: 31 mg/l *[(1.2/0.8 logKow) / (150/166 MW)] = 51.6).

Uncertainty of the prediction:

There is limited uncertainty based on the reasoning above and in view of the conservative approach taken.

Data matrix

The relevant information on physico-chemical properties and toxicological characteristics are presented in the data matrix below.

Conclusions per endpoint for hazard and C&L

When using read across the result derived should be applicable for C&L and/or risk assessment and be presented with adequate and reliable documentation. Piperonal has acute algae and Daphnia values of 31and 52 mg/l, respectively. The NOEC for algae is 1.1 mg/l. In view of the close similarity between the analogues, the same values for Veratraldehyde are derived. A conversion has not been done because the information of Piperonal is considered conservative with a slightly higher log Kow.

Final conclusion on hazard and C&L

For Veratraldehyde, for algae the 72 h-ErC50 of 31 and EC10 of 4.8 mg/l are derived. For Daphnia the value of 48 h-EC50 = 52 mg/l is derived. This means that solely based on acute and long-term aquatic toxicity information the substance does not need to be classified. In view of the ready biodegradability and the logKow of 0.8, the substance does not need to be classified for the environment.

 

Data matrix for read across for Veratraldehyde (target) and Piperonal (source) for aquatic toxicity                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              

 

Name of substance	Veratraldehyde	Piperonal (Heliotropin)
Chemical structure
CAS number	120-14-9	120-57-0
Einecs number	204-373-2	204-409-7
REACH registration	For 2018	Full registration
Tanimoto	1	0.77
Empirical	C9H10O3	C8H6O3
Mol weight	166.18	150.13
Phys-chem
Appearance	White crystals or cream-colored, fused mass; solid (IFF, 2016)	Crystalline solid
Melting point (^oC)	44.7°C (IFF, 2016)	36.5 ± 0.5°C (ECHA dissemination site)
Boiling point (^oC)	262.8°C (IFF, 2016)	272 ± 2°C (ECHA dissemination site)
Vapour pressure (Pa at 25^oC)	0.09 (IFF, 2016)	1.33 / 2.01(ECHA dissemination site)
Water solubility (mg/l)	14914 (IFF, 2016)	1400 (ECHA dissemination site)
Log Kow (measured)	0.8 (IFF, 2016)	1.2 (ECHA dissemination site)
Log Kow (calculated - ECOSAR)	1.36	1.77
Aquatic toxicity
Algae mg/L	Read-across from Piperonal	72h-ErC50 = 31 mg/L 72h-NOEC for growth rate reduction = 1.1 mg/L (OECD 201, GLP, K1)
Daphnia mg/L	Read-across from Piperonal	48h- EC50 = 52 mg/L (OECD 202, GLP, K1)