Specifications, Material Safety Data Sheet vs GCMS for Quality of Essential Oil & Raw Materials.

Written by Ts Chem Kelvin Soo, Board Certified Chemist (IKM) in Malaysia & New Zealand.

What are Specifications?

Product specifications are detailed descriptions of a product’s characteristics, components, and processes. They provide information for manufacturers, retailers, suppliers, and consumers to understand a product’s features and capabilities. This includes dimensions, materials used, safety standards, performance metrics, warranty information, and more.

Product specifications are crucial for marketing and advertising. Retailers use them to highlight attractive features, while advertisers emphasize benefits over competitors. This creates a distinction between similar products, helping customers make informed purchase decisions.

Product specifications are vital documents for developing and selling goods or services. They provide critical information, ensuring quality standards are met and consumer interests are satisfied.

What is a Material Safety Data Sheet

The purpose of a Material Safety Data Sheet (MSDS) in the context of Essential Oils is to provide information about the chemical composition, associated hazards, and safety precautions for handling and storing any essential oils.

It informs users of the potential risks associated with using essential oils and provides advice on how best to minimize exposure or avoid any potential adverse reactions.

Its Lavender Bulgaria essential oil specification sheet, keep in mind the first 2 chemical names (compounds) Linalyl acetate and Linalool these will be the major compounds found in Lavender Bulgaria essential oils.

You may be alarmed at the Classification According to GHS: Hazardous, Skin Irritant, Eye Irritant. Each compound in its purified form can have these issues even salt (sodium chloride) a household cooking ingredient is toxic, as well as an irritant to the skin and eye.

What is GCMS?

GCMS stands for Gas Chromatography-Mass Spectrometry. It’s a powerful technique that analyzes complex mixtures in various samples like food, pharmaceuticals, and the environment.

The GC-MS system combines gas chromatography (GC) and mass spectrometry (MS). GC separates compounds based on volatility and polarity, while MS identifies compounds by molecular weight and chemical properties. GC-MS can identify unknown compounds or quantify known substances in a sample using a reference stand for validation.

Essentially compounds that burn well and are usually volatile (gas state) are detected well, via GCMS. We will not be covering the detectors used in this article nor the difference between LCMS for more join Its Edutainment Course on GCMS

Daily use of Mass Spectrometry

You might have come across the utilization of a mass spectrometry machine, when your hands, body, luggage is swabbed at the airport, to detect narcotics.

Why Specification, MSDS? vs GCMS?

By combining the declared specifications and MSDS of chemical constituents we can use GCMS to validate some of the chemical composition.

Specifications and MSDS are in fact documents used to ensure consistency and expected quality, from suppliers to manufacturers.
When a company seeks compensation due to lower-quality goods delivered the specification and MSDS are the reference points and grounds for argument.

Specifications and MSDS are almost like promises given to customers on the product being delivered.

How to understand GCMS Data?

Here is an example of a GCMS Report from a popular essential oil product a customer purchased a while back and another report from another brand EO. (reports are hosted on their own company’s respective server, and were found by google). We took 2 reports for comparisons to check for noticable differences if any

The reports are similar in nature and likely to have used the same testing protocol we will call “recipe”, we will use both the reports and a peer-reviewed article in this example, for this explanation.

Each number represents a peak. The peak represents the time, in minutes, when the machine detected this compound.

Both reports are clean, indicating a highly optimized separation of chemicals with minimal overlap. The analysis execution seems good.

What can we understand from the report?

The presence of compounds in this example let’s look at Linalool and Linalyl acetate.
Notice that in both reports RT (retention time) is 23mins for Linalool and 33.3mins for Linalyl acetate.

Problem with GCMS? (Validation Cost)

Validation & quantification of each compound requires a set standard.

These standards are high-purity chemicals that are VERY expensive due to the purity and validation of the standard.
1mL of Linalool is RM908 and 100mg ~ (0.1mL) of Linalyl acetate RM419.

Check out SigmaAldrich (Standards Supplier)

GCMS with multiple peaks/result as per the specification sheet would require an individual standard to be used at every peak.

To verify what is observed an analytical grade of linalool is tested with an expected retention time of 23mins. As the amount analysed can be calculated the area below 23mins is used to quantify the amount present.

Argument Validation is NOT Required?

As with all analytical techniques best practice is to always execute validation, this eliminates all doubts in terms of protocol, technique, and equipment failure.

GCMS are robust pieces of equipment but are subject to the deterioration of numerous consumables and parts. Similar to a very expensive car. You could just serviced the car but it doesn’t mean it will not fail right after service.

Here is an example of an individual using peak areas to “quantify” the amount of compounds present without validation solely based on peak base area, this is not recommended. He does identify compounds that are usually not seen there again I would opt to validate as mass spec.

Is this a measure of Quality?

In our opinion No, as the quantities (amount) of the compounds are not established. e.g. how many mg/mL of Linalool is present.

Report states:

“Based on the compounds present, the conclusion is drawn that the sample is authentic Lavandula augutifolia.”

Assumptions would be the types and amount of chemical compounds present to represent authentic Lavandula augutifolia, real problem here is the extraction methods.
For the sake of argument and completeness, lavender extraction methods typically involve steam distillation. However, employing supercritical CO2 or ethanol as solvents could yield a different profile and potentially introduce other compounds that are still authentic to Lavandula augutifolia.

What this partially identifies are the compounds present ONLY, an oversimplification of quality.
A peer-reviewed research paper here goes into depth about how even ISO 11024 guidance testing documents for essential oils may not be sufficient to test for quality.

Does this tally with the Specification for the amount of compound (%w/w) in the product being sold?

We use a product we own as an example. A GCMS as above would show the presence of these 2 compounds, but not quantify the amounts.

Example: Its Lavender Bulgaria
Linalyl acetate 25 – 50% w/w
Linalool 25 – 50% w/w

The totals for percentage tally above 100%? Yes as these specifications have a range of tolerance, due to the nature of natural products being different from batch to batch.
The specification sets the acceptable range for our procured products. Factors considered are efficacy, function, and expected occurrence.

Why are both reports slightly different?

The first report could show more peaks. Both reports are similar in terms of the detected compounds.

Will the concentrations ever exceed 100%

Due to the methods of testing and calculation, they will never exceed 100% w/w.

Detection of Adulteration?

No, modern technology allows the addition of highly purified chemicals to enhance key peaks responsible for smells or taste, also known as Natural Identicals, which would be difficult to ascertain solely using GCMS if they were added.

To truly identify adulteration in cooperation with testing chirality (optical rotation) not done here and isotope analysis measurement of C12 and C13.

Detection of Pesticides?

Yes, some only (75% detection rate out of a sample of 276).

The most effective method as stated in the paper CRL for Pesticide Residues using Single Residue Methods is LCMS/MS with a hit rate of 90%+. Note the double ms/ms.

Presence of Carrier Oil?

Only carrier oils that do not have fatty acid (-free) will be detected by this testing protocol.
The preferred method to test fatty acid-containing oils would be LCMS (Liquid Chromatography Mass Spectrometry)

Introducing free fatty acids into the GCMS will yield questionable results and can spoil the GC Column, there are specific columns just to test free fatty acids for GC, which would result in an additional report to be generated with a different “recipe” of analysis.

GCMS is not the preferred method to test for fractionated coconut oil or Medium Chain Triglycerides which are the most common carrier oil for Essential Oils.

Why do companies use these reports?

Validate a portion of the specification sheet, in this case, Linalool and Linalyl acetate being present.

This test method does not identify spiking using natural identical nor carrier oils high in fatty acids.

Conclusion

In our opinion, there may be bias as we also sell essential oils. GCMS alone is not an effective Quality measurement tool. Customers need reports that are clear, rather than complicated chromatograms that require validation from certified Chemists or Pharmacists in Malaysia.

Specification & MSDS make the most sense, providing consumers with information on the expected composition in each product.
Resulting in brands delivering on their promised chemical composition.

Based on the minimum & maximum amount of compound present, we can determine the functionality, and reliability and provide correct advice to our customers on how to use our products and essential oils. Thus quality is derived.

Testing GCMS in the way above just detects the presence of expected compounds in a sample.

Example of It’s Declarations and Specifications