Computer bits vs. California fish

Published on
July 6, 2020
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Evan Peters
Evan Peters
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Can computational toxicology reproduce lab tests for consumer products?

In 2017, the California Department of Toxic Substances Control (DTSC) published a study on the aquatic toxicity of 417 consumer products.

They sent each product – vitamins, soaps, cleaners, ink cartridges, toothpastes, and more –  to multiple labs and ran tests on fish to determine the products’ toxicity. The tests implemented a measurement called LC50 – or Lethal Concentration 50 –which is the amount of a chemical needed to kill 50% of a tested species (in this case fish). Conducting these lab tests is technically a DTSC requirement for determining whether a substance is hazardous waste.

That got us thinking.

Is it possible to reproduce those lab results using computational toxicology instead of killing fish? And is it possible using only publicly available data?

The answer, we think, is “yes”.

Here’s our stepwise analysis of one product to see what is possible.

Picking Our Product

We limited our set to products that have two valid LC50 measurements from the DTSC study, as well as a Safety Data Sheet (SDS) and a full ingredients list. Seems reasonable.

Then we picked a lucky winner: Febreze Fabric Refresher Allergen Reducer Clean Splash.

Here’s what you need to know about it:

Product Name
Febreze Fabric Refresher Allergen Reducer Clean Splash
Procter & Gamble
Link to SDS
Ingredients List
Link to Ingredients List
Aquatic Testing Labs LC50
201 mg/L
Eurofin’s Calcscience LC50
330 mg/L
Laboratory Average LC50
266 mg/L

Pay particular attention to the last three rows of the table. Those are the results of DTSC’s lab tests on our Febreze product. In two tests, it took 201 mg/L and 330 mg/L to kill 50% of fish in the respective test. The average is 266 mg/L. Hold those numbers in your brain.

Step 1: What does the Safety Data Sheet tell us?

To compute the aquatic toxicity for Febreze, we first need to know something about the chemicals in the  product.

Let’s start by looking at the product’s Safety Data Sheet.

Section 3 gives us our first glimpse of chemical detail:

The SDS says the product has 1%-5% ethanol. If you’re surprised that only one ingredient is listed, don’t be. You’ll soon see this Febreze has far more ingredients, but due to OSHA’s requirements for Section 3 of an SDS, only the ethanol must be listed here.

We can work with that. We’ll start measuring the product’s aquatic toxicity immediately and then see how that measurement evolves as we uncover more data. If you’re a toxicology nerd, this may even be fun.

We measure aquatic toxicity using Acute Toxicity Estimate (ATE) – a formula that weighs the toxicity of a mixture’s chemical constituents and estimates the overall toxicity of the mixture.

ATE is a broadly accepted alternative to conducting live animal tests, and is the preferred method for evaluating toxicity by many state, federal and international regulatory bodies. And – good news – it is measured in the same units as LC50 (milligrams per liter or mg/L).

Before we can measure, we need to know something about ethanol, so we consult our vast library of toxicology studies, limiting our results to aquatic studies.

Here’s what we find:

A little help reading this: We have 29 distinct aquatic toxicity values for ethanol. The distribution covers a lot of ground – from 100 mg/L to 28,100 mg/L – which isn’t uncommon. We take the median (11,200 mg/L).

Now we can take our first hack at calculating ATE, using both the minimum and maximum percentages listed in the SDS (1%-5%).

  • ATEmix(min concentration) = 100 / (1 / 11,200) = 1,120,000 mg/L
  • ATEmix(max concentration) = 100 / (5 / 11,200)  = 224,000 mg/L

Higher ATE values indicate that more of the substance is needed to be lethal. So the ATE values ranging from 224,000 – 1,120,000 mg/L are almost entirely non-toxic, meaning that our estimate is very “fish-friendly”.

Remember, the DTSC lab results had a range of 201 – 330 mg/L, which shows that this ethanol-only mixture isn’t telling the full story. We’re currently way off.

Let’s throw our data on a graph – with a logarithmic axis – so we can begin measuring our computational ecotoxicity against the lab results, shown here as horizontal red lines.

That’s not satisfying yet. Let’s go further.

Step 2: Can we extract more useful data from the SDS?

Take a look at Section 15.

We picked up two new ingredients. CAS Numbers 111-46-6 and 110-16-7 are both listed as Pennsylvania Right To Know chemicals.

The fact that these ingredients are listed in Section 15 – but not Section 3 – tells us something.

OSHA rules regarding SDS authorship state that potentially hazardous chemicals must be listed in Section 3 if they exceed concentrations of 1%, unless they are carcinogenic, in which case they must be listed in Section 3 if they exceed concentrations of 0.1%.

Logically, what this means is that if these two chemicals are carcinogens, then they have a theoretical maximum concentration of 0.1%. If they are not carcinogens, then they have a theoretical maximum concentration of 1%.

A quick check of our two carcinogen databases (EPA and IARC) lets us know that our chemicals are non-carcinogenic.

Great! We have two more chemicals to add to our ATE formula. We can assume a maximum concentration of 1% for both of these chemicals.

We’ll also assume a minimum concentration of 0.01% based on standards set by the California Cleaning Products Right to Know Act. More on this later.

Now let’s update  our picture of this product:

Time to run our ATE calculator:

  • ATEmix(min concentration) = 100 / ((1 / 11,200) + (.01 / 500) + (.01 / 5)) = 47,409 mg/L
  • ATEmix(max concentration) = 100 / ((5 / 11,200) + (1 / 500) + (1 / 5)) = 494 mg/L

And update our visualization:

The ATE for the assumed maximum concentration (494 mg/L) is far more in line with the lab average (266 mg/L). That made a difference. But the range is still vast.

Let’s keep digging.

Step 3: What does a publicly-available ingredients list tell us?

Thanks to Procter & Gamble’s participation with SmartLabel, we found an Ingredients List for this formulation of Febreze.

Now we’ve grown our knowledge of this product from three ingredients to sixteen. Assuming minimum and maximum concentrations as we did in the last section – and adding more LC50 values from our toxicology library – we again refresh the picture.

A few things to note.

First, let’s return to why we’re assuming a minimum of 0.01% for these ingredients. As of this year, the California Cleaning Products Right to Know Act requires that brands list on their website all ingredients for cleaning products that meet or exceed 100 parts per million (0.01%). Therefore, we assume that P&G is listing the ingredients that meet that criteria.

Second, note that we’ve called out the order in which the ingredients are listed on the label. Brands are required to list ingredients in order of descending concentration. In the next section, we’ll use this rule to further our analysis. Or not. I don’t want to give too much away.

You’ll also note that we’ve called out the ingredients that are fragrances. Fragrances are often included in much smaller concentrations, but here we’ll still assume the same 0.01%-1% range. (There’s one exception: CAS 123-35-3 is an IARC 2B carcinogen and therefore has a maximum assumed concentration of 0.1%.)

Now with far more information than we had to start – ”Section 3 only” feels like a distant memory – we can rerun the ATE calculation, which yields the following:

  • ATEmix(max concentration) = 18 mg/L
  • ATEmix(min concentration) = 457 mg/L

Now we’re getting somewhere.

That’s still a wide range of values, but it’s far, far tighter and our target lab value of 266 mg/L is in between our minimum and maximum.

In fact, the median of our “SDS + Full Ingredients List” range is 238 mg/L, which is within spitting distance of our lab median.

Check out how much our predictive ability has improved as we’ve introduced new data.

Of course, that graph has its own lie. We’ve been using a logarithmic axis to keep everything in a readable graph that fits on your computer monitor. When we map our values on a linear axis you can see for real how much closer our computation is getting to the lab values.

We push on.

Step 4: What can statistical modeling tell us?

We can’t know the exact concentration of each ingredient using only publicly available information. But that doesn’t mean we’re done. Frankly it doesn’t even necessarily mean we need to know exact concentrations.

Let’s use what we know about the Rules of the Label to model informed predictions of each chemical’s concentration.

We know that the ingredients are listed in descending order of concentration. Therefore, we can apply that logic to assign randomized concentration values with a descending maximum limit. We did this 1,000 times – creating 1,000 simulations of what the concentration could be – and then arrived at a distribution of ATE values.

Here are the end results:

What did we achieve? Let’s graph it again.

The confidence interval got slightly tighter (29.0 mg/L to 455.0 mg/L).

The median of the simulations (138 mg/L) is lower than the median of our previous range. That 75th Percentile value lines up nicely, but who’s to say what that means? Again, we’re only analyzing one product here – hardly a trend.

But there’s comfort in knowing that running 1,000 simulations – that are modeled based on the logic of industry regulations – creates a range that is so in line with the lab results that DTSC derived for this product.

Plus, the ATE values we got agree with the labs in that the product has an aquatic toxicity less than 500 mg/L, which is the threshold for a product being a hazardous waste in California due to aquatic toxicity.

Where does this leave us?

Even without exact concentration values for a product’s ingredients, one can begin replicating toxicity results from a laboratory by using publicly available product data and historical toxicological data.

The more information the better, but we saw how close we got armed only with a Safety Data Sheet, an ingredients list, our tox library, statistics and gumption. We’re actually armed with a lot, but you get the point. We didn’t do an aquatic bioassay.

We believe this analysis points toward a potential future wherein ATE could replace live fish testing. It’s just one product, but it’s a start. We’re going to keep testing and sharing our results to see if we can take this further.

Once we analyze a greater number of products we’ll better be able to spot trends and tweak our models in the name of computational toxicology for consumer products – and California’s fish.

We’ll report back soon.

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What is gravy!?! An unconventional dive into what makes a product

As you dig yourself out of that post-holiday workload this week -  we invite you to take a quick pause and join us on a journey that began during Thanksgiving week. In our SmarterX internal company chat, a seemingly trivial question about gravy ignited a discussion that led us on a somewhat ridiculous but undeniably important exploration.

Who defines if gravy is a liquid or a solid? What is the basis of that definition? When you pick up a gravy product, where did it come from? And how does where it comes from impact its value or characteristics? How does all of that impact how it’s handled across the supply chain? Each tablespoon of gravy - as with any product - comes with a million questions and answers.

These questions aren't just about gravy; they're about the very essence of products and substances we encounter every day. We had some laughs along the way, but we promise - our explorations will get you thinking 🧠: 

It all began with a simple question: ‘What is gravy?’ 

Some of us asked ChatGPT directly. If you’re wondering about it’s traditional, textbook definition, here ya go: 

Gravy, traditionally understood as a sauce made from the thickened and seasoned juices of cooked meat, has a rich history in the culinary world. This definition is consistent across various sources, with the Cambridge English Dictionary describing it as a sauce made with meat juices and flour, served with meat and vegetables. The Collins English Dictionary adds that it can also be a sauce made by thickening and flavoring the juices that exude from meat during cooking. Similarly, defines gravy as the fat and juices that drip from cooking meat, often thickened and seasoned, and used as a sauce for various dishes. Wikipedia expands on this by noting that it's often made from the juices of meats that run naturally during cooking and thickened with substances like cornstarch for added texture.

Does that bore you? Yeah, us too. So we went deeper.

As we dove in as a team, we quickly found that the  diversity of products labeled as "gravy" in our own database at SmarterX added several extra layers of intrigue to the discussion.

Gravy is not just a simple sauce; it's a product with a rich and varied history, different types, and more. It can be found in various forms, from pet care products to warm sauces, and it even blurs the line between food and pharmaceuticals.

Team members from across the organization got creative leveraging Artificial Intelligence to shape and mold our data on gravy. It started with our SmarterX data on ~4000 products tagged as 'gravy' in our systems... and evolved from there.

The Gravy Classifier ---> Visualizing  the “WHAT” of’ what is gravy?’

Within minutes, ChatGPT could determine whether a product in the database was gravy or not, based on simply the product’s name and item type. While we went down several interesting rabbit holes on gravy as a team afterwards - the core message was clear: Something - a substance, a product - is gravy simply because we say "IT'S GRAVY". 

Instant classifications of a product as 'Gravy' - or NOT Gravy (but these are all gravy, baby)

Then word clouds, bar charts, and pie charts were generated to visualize the distribution of gravy products and item types by supplier, the breakdown of gravy products that are liquid vs. solid - and more. Making the data more accessible and engaging.

The most common ingredients in ~4000 products tagged as 'gravy'

The breakdown of products tagged as 'gravy' that are labeled as a solid vs. liquid

A visual of the distribution of 'gravy' products among top suppliers

Gravy at Thanksgiving - A data story.

It was starting to become obvious from the data that gravy was a lot more than Thanksgiving side dish. In fact, we started to see a trend showing that gravy was often NOT something you'd ever serve at thanksgiving. And we asked for some visuals on it... but at first, ChatGPT got it wrong. (Tell us if we're crazy... but would YOU serve dog food at Thanksgiving!?) 

So, we tried again. Using the typical "consumer(s)" of the product as a way to more accurately categorize if a product can and should be served at Thanksgiving.

New product development: 'Universal Gravy'

Now we started thinking.... how can we use this data to envision a BRAND NEW type of gravy product? The concept of "Universal Gravy" was introduced, a gravy product for all of these consumers (including pets?). The final result?: Universal Gravy: Bringing Family and Pets Together.

UPC: 99999999999 Product Name: UNIVERSAL_GRAVY Supplier: Global Flavors Inc. Item Ingredients List: beef stock, chicken stock, onion, garlic, soy sauce, spices Item Type: Gravy Physical Form: Liquid Serve at Thanksgiving: Family Number of Ingredients: 6

Gravy, but make it... healthy? 

Then we wanted to know... which gravy product is the most health for our families this Thanksgiving holiday? If you're worried about that kind of thing. As it turns out: Fancy Feast cat food is your best bet. We'll skip it, but it was still interesting to look at the comparison of two of the leading human gravy products.

The future of gravy

And, finally, we dove into the potential future of gravy. Based on what we know about gravy today - what could the gravy product and how they exist in the future look like? 

Can we make gravy in a more sustainable and less expensive way? And, in the wake of climate change, will how we look at the consistency of gravy change as the world warms? Is this is ridiculous thought, or is there some validity to it? In a consistently warmer climate, could most solid foods become liquid, effectively turning the entire food ecosystem into gravy? This intriguing thought raises questions about how climate change might reshape how we think about and handle goods.

In asking ChatGPT to come with some future concepts for how these gravy products might exist in our future world, we got come fascinating concepts and visuals.

The Gravy Aisle in a Future Store:Shelves lined with packets of solid gravy, shimmering in hues of gold and silver.Solar-powered displays, showcasing recipes and virtual chefs.Holographic labels detailing the source of every ingredient, from sky farms to deep-sea gardens.

This visual illustrates a futuristic facility for the AI production of solid gravy, highlighting the efficiency and sustainability of the process. It includes AI-controlled hydroponic systems, robotic assembly of gravy blocks, and advanced quality control systems.

While we went down several interesting explorations on gravy as a team, one thing was clear: What began as a simple question about gravy evolved into a captivating journey through why we identify products and classify products certain ways. The multitude of information that can be derived from product data if you ask the right questions.

So.... what should we ask next? 
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The Latest in CPG Regulations: June 2023

Let’s face it – CPG regulations can be convoluted. They are often (necessarily) filled with complexity and nuance that don’t make it easy to decipher how exactly they may affect you and the products you sell. These recent updates cover four main areas: DOT PHMSA International Harmonization (HM-215Q), Vermont HB 67, and Washington SB 5144, and MOCRA. So, let's dive in.

Let’s face it – CPG regulations can be convoluted. They are often (necessarily) filled with complexity and nuance that don’t make it easy to decipher how exactly they may affect you and the products you sell. 

We know how important it is for you to stay up-to-date with anything that could impact your business. That's why we're here to fill you in on some interesting updates that we're keeping a close eye on. These recent updates cover four main areas: DOT PHMSA International Harmonization (HM-215Q), Vermont HB 67, and Washington SB 5144, and MOCRA. So, let's dive in.

DOT PHMSA International Harmonization (HM-215Q)

Get ready for some positive changes: The Department of Transportation's Pipeline and Hazardous Materials Safety Administration (PHMSA) has proposed a rule (HM-215Q) that will make your life easier. The new rule was proposed in May, and is likely to be finalized by EOY. Here's what you need to know:

  • Button cell batteries: Good news. You'll still need to test button cell batteries installed in equipment, but you won't have to worry about sharing the Test Summary (TS) report anymore. It's a small change, but it means less paperwork and more streamlined compliance for you.
  • Lithium battery markings: Say goodbye to the phone number requirement on the lithium battery mark. This simplification will make labeling lithium batteries easier and removes confusion from the supply chain. 
  • PSN and ID8000 updates: There are a few minor updates to the Proper Shipping Name (PSN) and ID8000. These updates will help you properly identify and ship hazardous materials. It's essential to stay informed about these changes to ensure you're on the right track when it comes to shipping regulations.
Vermont HB 67

Vermont has some interesting legislation in the works, and it's something you'll want to pay attention to. The legislation was delivered on May 12th and comes with 2025 implementation dates. Here's the lowdown:

  • Funding the HHW program: The new law would require manufacturers and brands to step up and fund the Household Hazardous Waste (HHW) program in Vermont.
  • Increased responsibility on the consumer for haz-waste vs. non haz-waste: This change could mean that the distinction between Haz-waste and Non-haz-waste would be as important to consumers, waste management entities, recyclers, and brands as it is to Retailers.
  • Waste handling fees and brand responsibility: The legislation allows for waste handling fees, which will be redistributed to brands, and is typically based on their market share. Orphaned products (products without a brand owner) would be collectively covered by participating brands. 
  • Exemptions and special considerations: The law includes exemptions for certain products like pesticides, cosmetics, drugs, certain paints, and already covered electronics and batteries. Make sure you're aware of these exemptions to avoid any compliance headaches. 
Washington SB 5144

Washington has also got some new regulations coming your way. The legislation was signed on May 11th by the governor, with 2027 implementation dates. Here's the scoop:

  • Battery stewardship plan: If you are a “producer”of covered batteries or products containing them, you'll need to participate in a state-approved battery stewardship plan. It's all about responsible management and ensuring proper recycling and disposal.
  • Who's a producer? The law broadly defines a producer as battery manufacturers, retail brands, third-party brands, licensees of a brand, importers, or anyone selling the product in the state. It's an inclusive, hierarchical definition to ensure accountability throughout the battery supply chain.
  • Battery markings and compliance: although coming into force at a later date, “producers” shall supply, and retailers must collect, a certification that the covered batteries have the required "producer" marking along with the battery chemistry. Lawmakers are placing primary responsibility on the producer, but also require due diligence from retailers.
FDA's Modernization of Cosmetics Regulation Act of 2022

Although published at the end of 2022, there’s significant regulatory change coming that impacts the cosmetics industry:

  • FDA regulations for fragrance allergen rules: The FDA is mandated to promulgate regulations for allergen rules within 18 months of December 29, 2023. Keep an eye out for these regulations to ensure your products comply with the new requirements.
  • Fragrance allergen ingredient disclosure: Once the list of fragrance allergens is finalized, brands and manufacturers must disclose these allergens on the cosmetic product label . This means you may see changes in product labeling and information provided to customers.
  • Does label disclosure equal FDA disclosure? While label disclosure is an important part of complying with FDA regulations, producers of cosmetic products must also register with the FDA and submit a Cosmetic Product Listing, which includes “...a list of ingredients in the cosmetic product, including any fragrances, flavors, or colors, with each ingredient identified by the name, as required under section 701.3 of title 21, Code of Federal Regulations (or any successor regulations), or by the common or usual name of the ingredient”.  Will this disclosure of information to the FDA be the same information required on the product label? The answer will impact the logistics of information transparency in the supply chain.

Staying informed about regulatory updates doesn't have to be overwhelming. These updates are here to make your life easier. So stay in the loop, adapt your processes as needed, and reach out to our team of experts with questions at any time, and check back next month for more updates. 

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May 18, 2023
5 min read

Demystifying 1,4 Dioxane: What you need to know

Lately, the regulatory spotlight has been shining on one particularly confusing chemical in consumer products: 1,4-dioxane. 

Both California and New York have already issued new guidance targeting 1,4 dioxane. These new restrictions will mean that both retailers and suppliers need to pay attention to where the substance may be, and be ready to confirm that it is not in their products at a certain level.  So, we’ve put together a quick look at the reasons behind the urgency around 1,4 dioxane and some tips for how to stay ahead of the curve.  

1,4 dioxane: What is it? And why does it matter? 

1,4-dioxane is a substance that can be created when making detergents, soaps, and creams, and it’s now considered an environmental contaminant and a probable human carcinogen. 1,4-dioxane contamination can occur rather easily – as a byproduct of the manufacturing processes when making these products. It is also intentionally used at higher concentrations as a solvent in industrial manufacturing processes. Studies have also shown that the harmful substance can easily dissolve in water, which means it could be found in unsafe amounts in drinking water.  

All of this has, naturally, made consumers and regulatory bodies worried about finding it in things they use and its possible effects on our health. However a risk evaluation published by the US EPA in 2020 found no unreasonable risks to consumers or bystanders from any conditions of use, including eight consumer uses of surface cleaners, laundry/dishwashing detergents, and paint/floor lacquer where 1,4-dioxane is present as a byproduct.

Regulatory changes and how to keep up 

While there is still a lot of unknown around the future of 1,4 dioxane, specific new regulations have started to gain traction. The Food and Drug Administration had previously encouraged suppliers to minimize 1,4-dioxane content, but New York has now taken a proactive approach by implementing a restriction on dioxane contamination levels in products. As of December 31, 2022, cleaning and personal care products are limited to 2 parts per million (ppm), while cosmetics are limited to 10 ppm. And the cleaning and personal care limit was set to reduce to 1 ppm by December 31, 2023.

1,4-dioxane has also been getting attention because of the California Cleaning Product Right-To-Know Act of 2017. Under this new regulation, it must be disclosed on a products website as a “nonfunctional constituent” when  it's present at or above 10 parts per million (ppm). Since this chemical is also a carcinogen on the California Proposition 65 list, it might be subject to labeling requirements even below this threshold.

There a few simple - but crucial - steps both suppliers and retailers can take to stay ahead of these changes: 

  1. Brush up on which product categories are affected by these bans. You can find product categories that are likely to fall under the ban on the NY State Department of Conservation website. 
  2. Suppliers: Be ready with specific evidence proving the dioxane content for your products is below the allowable threshold. If a product uses a “ethoxylated” ingredient (commonly employed in the production of personal care, household care products) it might contain a regulated amount of 1,4 dioxane. Determine which products you have contain these ingredients, so you can narrow down which items you need to obtain evidence for and make sure you have that on-hand. 
  3. Retailers: Maintain an open-line of communication with suppliers. Your suppliers know their products’ best and have the information you need to prove that the dioxane levels are below allowable thresholds. 

The NY Dioxane Ban, along with evolving regulatory guidelines, can be confusing to navigate and leave more questions than answers. Lean on your suppliers, retailers and regulatory partners to help translate and prepare for these new guidelines as effectively as possible. 

By staying informed and maintaining close collaboration with your partners, you can successfully navigate these regulations, avoid costly fines or product delays, and provide consumers with safe and transparent choices. 

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