Octanoic acid, compound with octylamine (1:1)

Endpoint summary

Description of key information

Oral:
-rat, LD50 (Dodecylamine): >2000 mg/kg
-rat, LD50 (coco alkylamines): > 2000 mg/kg
-rat, LD50 (octanoic acid): 1410 mg/kg
-rat, LD50 (coco alkylamines): 1300 mg/kg
-rat, LD50 (Octylamine): 200- 500 mg/kg

Key value for chemical safety assessment

Acute toxicity: via oral route

Endpoint conclusion

Endpoint conclusion:

adverse effect observed

Value:

mg/kg bw

Additional information

There is no experimental data on acute toxicity for caprylamine caprylate. The acute toxicity of caprylamine caprylate is derived from the available data of octanoic acid, dodecylamine and coco (source chemicals).

No acute toxicity potential was derived in one study with dodecylamine and one study with coco alkylamines (LD50 > 2000 mg/kg). However, there is data indicating the LD50 of octanoic acid is 1410 mg/kg in rat. And in another acute toxicity study for coco alkylamines, the LD50 was determined to be 1300 mg/kg in rat.

The LD50 of octylamine is tested to be in the range of 200 - 500 mg/kg. However, in the acute toxicity study of octylamine,

10 animals each were treated at doses of 500 and 200 mg/kg bw. At 500 mg/kg bw 9/10 animals died within 24 hours. But at 200 mg/kg bw the animals did not show any systemic toxicity already one day after the treatment and the body weight development in the observation period of 14 days seems to be not affected. It can be assumed that the mortality was due to the local effect and/or immediate chemical shock, but less likely due to systemic organ toxicity. The cut-off value for Cat3/Cat4 for acute toxicity is 300 mg/kg bw. Given that the dose level difference for 200 and 300 mg/kg bw corresponds to 50% increase from the non-toxic dose level, a mortality higher than 50% at 300 mg/kg bw cannot be assumed. Furthermore, the target chemical caprylamine caprylate is an ionic compound that results from the neutralization reaction of the compounds of octanoic acid and octylamine. If considering the target substance as a mixture of octanoic acid and octylamine, the acute toxicity estimate (ATE) can be calculated by the equation 100/ATEmix = Σ Ci/ATEi according to "Guidance on the application of the CLP criteria" (ECHA 2013). Where Ci is the concentration of ingredient, ATEi is the ATE of ingredient i. Based on the molecular weight and LD50 values of octanoic acid and octylamine, the ATE of caprylamine caprylate is calculated to be 360 mg/kg. Considering all the information available, caprylamine caprylate is classified as Cat.4 for acute oral toxicity,according to the criteria laid down in the EU Dangerous Substances Directive (67/548/EEC) and in the EU Classification Labelling and Packaging Regulation (1272/2008/EC).

The analogue approach using octanoic acid, octylamine, dodecylamine and coco alkylamines source chemicals is justified:

The target chemical caprylamine caprylate is an ionic compound that results from the neutralization reaction of the compounds of octanoic acid and octylamine. In aqueous solution or in a biological fluid, it could be dissociate as octanoic acid and octylamine. Therefore, the toxicity toxicological profile of the target chemical should be comparable to that of octylamine and octanoic acid. Based on the basic concept of “chain length category”, the use of toxicity data of other fatty amines for read-across purpose to octylamine and the target chemical is justified. The dissociated product of the target chemical – octylamine and the source chemicals of dodecylamine and coco alkylamines belong to the homologues series of fatty amines and form a “chain length category”, where there is an incremental increase in the number of CH2 units. Therefore, it can be reasonably assumed that octylamine and other fatty amines (dodecylamine and coco alkylamines) share the same toxic mode of action.

All the chemicals are assessed using the rule based expert system DEREK Nexus based on their chemical structures. The assessment results are identical for the target chemical octylamine, dodecylamine and coco alkylamines: all the chemicals are predicted as negative for mutagenicity in bacteria. No toxicity potential or structure alert is identified.

Justification for classification or non-classification

Based on the available data, the substance is classified as Cat.4 for acute oral toxicity, according to the criteria laid down in the EU Dangerous Substances Directive (67/548/EEC) and in the EU Classification Labelling and Packaging Regulation (1272/2008/EC).