the functional use (fuse) dataset and hierarchal cluster ... · web viewsupplemental information...

Supplemental Information for “Characterization and Prediction of Chemical Functions and Weight Fractions in Consumer Products”

Supplemental Method Descriptions

A. The Functional Use Dataset and Hierarchal Cluster AnalysisB. Collection of MSDS-Based Weight Fractions and Categorization of Products

Supplemental Tables

Table S1. Harmonized function categories in the FUse dataset and number of corresponding chemicals.

Table S2. Product categories in the weight-fraction data and number of unique products.

Table S3. Use and property descriptors used to build classification models.

Table S4. Properties of the maximum weight-fraction bins used in the classifier Random Forest model.

Table S5. Empirical product compositions for 66 harmonized personal care products categories generated by merging functional use and weight fraction data.

Table S6. Confusion matrix for QSPR model for predicting weight fraction bin.

Table S7. Performance of 22 QSPR models for predicting functional cluster based on 5-fold model cross-validation.

Supplemental Figures

Figure S1. Histogram of 20,975 logit-transformed weight fractions and bin definitions for classification modeling of weight fraction.

Figure S2.Comparison of mean personal care product weight fractions derived in the current study with default values reported by RIVM for use in ConsExpo

Figure S3. Predictor importance for the weight fraction model.

Figure S4. Predictor importance for the 20 valid function models.

A. The Functional Use (FUse) Dataset and Hierarchal Cluster Analysis

The data on functional use of chemicals in personal care products were obtained from the

following websites:

European Commission database for information on cosmetic substances and ingredients (http://ec.europa.eu/growth/tools-databases/cosing/)

International Fragrance Association (http://www.ifraorg.org/en-us/ingredients)

EPA Safer Choice Program (http://www.epa.gov/saferchoice/safer-ingredients)

The functional categorizations were obtained from the sources by: 1) accessing a list of

ingredients associated with each functional use via the web, 2) saving each page of information

as an HTML (text) file, and 3) using custom-written SAS (SAS Inc., Cary, NC) code to read in

each page of data and extract CASRN and functions into a SAS dataset.

Each chemical in the database was assigned a binary (0/1) variable for each function, and the

DISTANCE procedure was used to calculate the Jaccard coefficient (J) and its corresponding

dissimilarity index (1-J) matrix. The CLUSTER procedure was then used to perform hierarchal

cluster analysis using the distance matrix as input. From the output of CLUSTER, a plot of the

number of clusters versus the R2 value was examined to determine a reasonable number of

chemical groups (by using judgment to identify an “elbow” in the plot). Once the number of

clusters was determined, the TREE procedure was used to generate the appropriate number of

clusters from the data, and the cluster definitions were merged with the original chemical dataset

for characterization of the cluster and use in generating empirical compositions.

The clusters (harmonized functions) represent groups of chemicals with similar (or identical)

“fingerprints” across the original functional categories. The resulting harmonized functions were

http://ec.europa.eu/growth/tools-databases/cosing/

given descriptive names (e.g.,”surfactants/cleansers/emulsifiers”) based on the original functions

included in the function fingerprint. The resulting harmonized functions are given in Table S1.

B. Collection of MSDS-Based Weight Fractions and Categorization of Products

The MSDS-based weight fractions were obtained from three sources:

The published Consumer Product Chemical Ingredient database (CPCPdb; Goldsmith et

al. 2014 – see main text for full reference).

The consumer product MSDS repository of Proctor and Gamble (2304 MSDS in PDF

format at: http://www.pgproductsafety.com/productsafety/sds/SDS_2015/ )

The consumer product MSDS repository of Unilever (577 MSDS in PDF format at:

http://www.unilevermsdsusa.com/)

The CPCPdb data in Excel format were obtained directly from the Supplemental information

of Goldsmith et al. 2014. The PDF files from the two manufacturer websites were downloaded

using the R statistical computing language (http://www.r-project.org) script via “download.file”

function of the “utils” library. The same R script was used to convert the downloaded PDF files

into .txt files. A Python language (www.python.org) script (also included in Appendix A) was

used to extract the relevant data to a comma-separated-value file (spreadsheet) for analysis.

The personal care products from each of the three data sources were extracted and

categorized into product types. CPCPdb had already been categorized for exposure modeling

purposes (see Isaacs et al. 2014- full reference in main text). The product categories were here

further refined to capture differences where possible in form (e.g., spray, gel, liquid), targeted

population (e.g., children) and product subtype (e.g., products intended for professional use,

permanent versus temporary haircolor, formulations to address specific issues like acne face

http://www.unilevermsdsusa.com/

http://www.pgproductsafety.com/productsafety/sds/SDS_2015/

washes or dandruff shampoos). The resulting categories and the number of products in each in

the MSDS dataset are given in Table S2.

Table S1. Harmonized function categories in the FUse dataset and number of corresponding

chemicals.

Harmonized Function Category CountPerfumes 2805Skin Conditioners 1394Emollients 912Surfactants/Cleansers/Emulsifiers 787Antistatic Conditioners 597Masking/Perfuming Agents 531Viscosity-Controlling /Emulsion Stabilizers/Binders 517Colorants 453Film-Forming Agents 259Antioxidants 212Solvents 192Hair Dyeing Agents 188Antimicrobials 164Buffering Agents 164Emulsifiers 157Skin Protectants 142Preservatives 95Antistatic Agents 93Humectants 79Astringents/Antiperspirants 73Chelating Agents 65UV Absorbers/Filters 65Binders 63Oral Care/Antiplaque Agents 50Reducers 50Deodorants/Antimicrobials 36Tonics 36Opacifiers 27Plasticizers 22Oxidizers 21Abrasives 15Propellants 12Bleaches 7Anticorrosives 6Antistatic Hair Conditioners/Humectants 4Antiseborroeic 1Refreshing Agents 1Ethyl Alcohol* 1Methyl Salicylate* 1Sodium Bicarbonate* 1Zinc Oxide* 1Zinc Pyrithione* 1*Chemicals with multiple functions which may perform different roles in different products

Table S2. Product categories in the weight-fraction data and number of unique products.

Product Category Number of Unique Products Product Category Number of Unique Products

ACNE SPOT TREATMENT 18 HAIR COLOR, PROFESSIONAL 84

AFTERSHAVE 45 HAIR CONDITIONER 141

BAR SOAP 65 HAIR CONDITIONING TREATMENT 44

BATH PAINTS/CRAYONS 11 HAIR CONDITIONING TREATMENT, PROFESSIONAL 33

BATH SALTS 49 HAIR RELAXER 35

BLUSH/BRONZER 18 HAIR SPRAY 128

BODY CARE SET 23 HAIR STYLING 86

BODY POWDER 12 HAIR STYLING, GEL 20

BODY SCRUB 19 HAIR STYLING, MOUSSE 48

BODY WASH 150 HAIR STYLING, SPRAY 26

BUBBLE BATH 19 HAND SANITIZER 34

DEODORANT 56 HAND SOAP 33

DEODORANT, GEL 17 HAND/BODY LOTION 143

DEODORANT, SOLID 56 LIP COLOR 29

DEODORANT, SPRAY 36 LIP GLOSS 100

DEPILATORY 28 LIP LINER 12

EYE CREAM 33 MASCARA 40

EYE LINER 26 MOUTHWASH 30

EYE SHADOW 31 NAIL ADHESIVE 18

FACE CLEANSING WIPES 15 NAIL POLISH 117

FACE CREAM/MOISTURIZER 154 NAIL POLISH REMOVER 29

FACE MASK 11 NAIL PRODUCTS, OTHER 21

FACE POWDER 42 SCALP TREATMENT 19

FACE SCRUB 31 SHAMPOO 242

FACE WASH 69 SHAMPOO, DANDRUFF 20

FOOT CARE 15 SHAVING CREAM 26

FOUNDATION/CONCEALER 60 SHAVING CREAM, GEL 102

FRAGRANCE 150 SUNSCREEN 71

FRAGRANCE, SPRAY 87 SUNSCREEN, CHILDREN 16

HAIR BLEACH 14 SUNSCREEN, CHILDREN, SPRAY 11

HAIR COLOR 108 SUNSCREEN, SPRAY 53

HAIR COLOR DEVELOPER 19 TONER 13

HAIR COLOR, PERMANENT 94 TOOTHPASTE 85

6

Table S3. Chemical use and property descriptors developed for high-throughput exposure modeling and used to build classification models for chemical function (See Wambaugh et al. 2014 – reference in main text).

Descriptor Description Source1,2

Use.ProductionVolume Production volume in lbs/year

EPA High Production Volume (HPV) list (http://www.epa.gov/hpvis/). Chemicals not listed were assumed to be produced at less than 25,000 lbs/year (the threshold for reporting).

Use.Antimicrobial Chemical used as antimicrobial agent ACToR Chemical Use Lists1

Use.Colorant Chemical has known use as a colorant ACToR Chemical Use Lists

Use.Fertilizer Chemical has known use as a fertilizer ACToR Chemical Use Lists

Use.FoodAdditive Chemical has known use as a herbicide ACToR Chemical Use Lists

Use.Fragrance Chemical has known use as a fragrance ACToR Chemical Use Lists

Use.Herbicide Chemical has known use as a herbicide ACToR Chemical Use Lists

Use.Petrochemical Chemical has use as a petrochemical ACToR Chemical Use Lists

Use.PersonalCareProduct Chemical has indicated use in personal care products, 0 otherwise ACToR Chemical Use Lists

Use.PesticideInert

Chemical has secondary (i.e., nonactive) use in a pesticide that serves a purpose other than repelling pests, pesticide use of these ingredients is known due to more stringent reporting standards for pesticide ingredients, but many of these chemicals appear to be also used in consumer products

ACToR Chemical Use Lists

Use.FlameRetardant Chemical has known use as a flame retardant ACToR Chemical Use Lists

Use.Other Chemical has unknown specific use ACToR Chemical Use Lists

Use.IndustrialNotConsumerChemical is used industrial manufacturing processes but not consumer products (does not include food or pharmaceuticals)


Use.ConsumerNotIndustrial

Chemical has known use in consumer products and but not in industrial manufacturing processes (does not include food or pharmaceuticals)


Use.ConsumerandIndustrial

Chemical has known use in consumer products and known use in industrial manufacturing processes (does not include food or pharmaceuticals)


Use.PesticideActiveNotConsumerChemical is a known pesticidal active but has no known use consumer products


Use.PesticideActiveandConsumer Chemical is a known pesticidal active and has known consumer use ACToR Chemical Use Lists

Prop.MolecularWeight Molecular weight EPI-Suite2

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Descriptor Description Source1,2

Prop.LogP Predicted or measured octanol water partition coefficient EPI-SuiteProp.HenrysLawConstant Predicted or measured Henry’s Law constant EPI-SuiteProp.BoilingPoint Predicted or measured boiling point EPI-SuiteProp.VaporPressure Predicted or measured vapor pressure EPI-SuiteProp.BioconcentrationFactor Predicted bioconcentration factor EPI-Suite BCFBAF modelProp.BioaccumulationFactor Predicted bioaccumulation factor EPI-Suite BCFBAF modelProp.BiotransformationHalflifeFish Predicted biotransformation half-life in fish EPI-Suite BCFBAF modelProp.HalflifeWater Predicted chemical half-life in water EPI-Suite level III multimedia fugacity modelProp.HalflifeSoil Predicted chemical half-life in soil EPI-Suite level III multimedia fugacity modelProp.HalflifeSediment Predicted chemical half-life in sediment EPI-Suite level III multimedia fugacity modelProp.HalflifeAir Predicted chemical half-life in air EPI-SuiteProp.WaterSolubility Predicted or measured solubility in water EPI-Suite1Aggregated Computational Toxicology Resource, US EPA, http://actor.epa.gov2USEPA Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11., http://www.epa.gov/oppt/exposure/pubs/episuite.htm

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Table S4. Properties of the maximum weight-fraction bins used in the classifier Random Forest model. These data cover 17103 reported weight fractions in 66 categories of personal care products.

Bin Count Mean Median Min Max

Low 8302 0.00649 0.01 0.0001 0.01

Medium 10847 0.0861 0.05 0.0102 0.3

High 1826 0.725 0.7 0.301 1.0

9

Table S5. Empirical product compositions for 66 harmonized personal care products categories generated by merging function and

weight fraction data as described in the main text. Nproducts indicates number of individual products in the MSDS weight fraction

database. Functions appearing in at least 10% of the category formulations are reported.

Weight Fractions

Category Function

Percent of Formulations Containing Function Mean SD 5th 50th 75th 95th 99th

Number of Unique

Chemicals Associated

with Function Most Common Chemical

ACNE SPOT TREATMENT (N=18) Solvents 66.67 0.582 0.315 0.050 0.600 0.800 1.000 1.000 2 AQUA (7732-18-5)

Ethyl Alcohol 38.89 0.264 0.173 0.050 0.250 0.400 0.500 0.500 1 ALCOHOL (64-17-5)

Oxidizers 22.22 0.188 0.075 0.150 0.150 0.225 0.300 0.300 1 BENZOYL PEROXIDE (94-36-0)

Antistatic Conditioners 22.22 0.080 0.057 0.020 0.075 0.125 0.150 0.150 3 SULFUR (7704-34-9)

Skin Conditioners 27.78 0.070 0.035 0.020 0.075 0.100 0.100 0.100 1 PROPYLENE GLYCOL (57-55-6)

Antiseborroeic 11.11 0.050 0.000 0.050 0.050 0.050 0.050 0.050 1 NIACINAMIDE (98-92-0)

Emollients 11.11 0.050 0.000 0.050 0.050 0.050 0.050 0.050 2 ISOPROPYL MYRISTATE (110-27-0)

Humectants 16.67 0.047 0.035 0.010 0.050 0.080 0.080 0.080 1 PEG-32 (25322-68-3)

Viscosity-Controlling /Emulsion Stabilizers/Binding Agents

22.22 0.037 0.018 0.010 0.050 0.050 0.050 0.050 6 STEARYL ALCOHOL (112-92-5)

Masking Agents 50.00 0.029 0.020 0.001 0.022 0.050 0.050 0.050 4 SALICYLIC ACID (69-72-7)

Buffering Agents 22.22 0.014 0.024 0.001 0.002 0.026 0.050 0.050 2 POTASSIUM HYDROXIDE (1310-58-3)

AFTERSHAVE (N=45) Ethyl Alcohol 40.00 0.513 0.351 0.010 0.600 0.700 1.000 1.000 1 ALCOHOL (64-17-5)

Solvents 64.44 0.270 0.363 0.010 0.100 0.300 1.000 1.000 3 GLYCERIN (56-81-5)


Surfactants/Cleansers/Emulsifiers 20.00 0.038 0.080 0.001 0.015 0.015 0.300 0.300 3 TRIETHANOLAMINE (102-71-6)

Emollients 11.11 0.034 0.021 0.010 0.050 0.050 0.050 0.050 3 ISOHEXADECANE (93685-80-4)


17.78 0.031 0.080 0.001 0.010 0.015 0.350 0.350 5 SILICA (112945-52-5)

Masking Agents 40.00 0.009 0.008 0.001 0.010 0.010 0.015 0.050 18 SODIUM BENZOATE (532-32-1)

Preservatives 11.11 0.005 0.005 0.001 0.001 0.010 0.010 0.015 9 METHYLPARABEN (99-76-3)

BAR SOAP (N=65) Solvents 55.38 0.128 0.181 0.010 0.050 0.100 0.300 1.000 2 GLYCERIN (56-81-5)


24.62 0.116 0.136 0.001 0.070 0.090 0.403 0.403 7 TALC (14807-96-6)

10

Weight Fractions

Category Function


Number of Unique



Surfactants/Cleansers/Emulsifiers 46.15 0.101 0.101 0.010 0.050 0.100 0.300 0.600 17 SODIUM STEARATE (822-16-2)

Colorants 18.46 0.028 0.041 0.001 0.005 0.050 0.100 0.100 16 CI 77891 (13463-67-7)

Masking Agents 29.23 0.016 0.014 0.010 0.010 0.013 0.050 0.050 11 D-LIMONENE (5989-27-5)

Chelating Agents 15.38 0.016 0.015 0.010 0.010 0.010 0.050 0.050 3 TETRASODIUM EDTA (64-02-8)

Perfumes 26.15 0.010 0.000 0.010 0.010 0.010 0.010 0.010 9 HEXYL CINNAMAL (101-86-0)

BATH PAINTS/CRAYONS (N=11) Solvents 63.64 0.296 0.380 0.012 0.076 0.686 1.000 1.000 2 AQUA (7732-18-5)

Masking Agents 27.27 0.258 0.090 0.001 0.301 0.307 0.350 0.350 2 RICINUS COMMUNIS SEED OIL (8001-79-4)



90.91 0.125 0.106 0.025 0.050 0.220 0.300 0.300 5 KAOLIN (1332-58-7)

Surfactants/Cleansers/Emulsifiers 72.73 0.110 0.110 0.010 0.080 0.100 0.310 0.310 8 CETEARETH-20 (68439-49-6)

Buffering Agents 18.18 0.053 0.025 0.000 0.064 0.064 0.064 0.064 2 SODIUM HYDROXIDE (1310-73-2)

Colorants 72.73 0.047 0.062 0.000 0.016 0.068 0.126 0.300 9 CI 77891 (13463-67-7)


Hair Dyeing Agents 18.18 0.028 0.019 0.001 0.027 0.046 0.054 0.054 2 ACID YELLOW 23 ALUMINUM LAKE (12225-21-7)

Antioxidants 36.36 0.004 0.005 0.000 0.001 0.010 0.010 0.010 1 BHT (128-37-0)


UV Absorbers/Filters 18.18 0.001 0.002 0.000 0.000 0.003 0.003 0.003 1 BENZOPHENONE-4 (4065-45-6)

Skin Protectants 18.18 0.001 0.000 0.001 0.001 0.001 0.001 0.001 1 ALLANTOIN (97-59-6)

BATH SALTS (N=49) Sodium Bicarbonate 42.86 0.605 0.207 0.300 0.555 0.600 1.000 1.000 1 SODIUM BICARBONATE (144-55-8)

Buffering Agents 55.10 0.444 0.341 0.003 0.300 0.600 1.000 1.000 6 CITRIC ACID (77-92-9)


79.59 0.358 0.368 0.010 0.280 0.600 1.000 1.000 11 SODIUM CHLORIDE (7647-14-5)


Surfactants/Cleansers/Emulsifiers 24.49 0.084 0.164 0.005 0.010 0.100 0.500 0.700 6 SODIUM LAURYL SULFATE (151-21-3)

Chelating Agents 22.45 0.078 0.220 0.001 0.010 0.050 0.900 0.900 6 CYCLODEXTRIN (7585-39-9)

UV Absorbers/Filters 10.20 0.068 0.258 0.000 0.000 0.000 1.000 1.000 3 SODIUM BENZOTRIAZOLYL BUTYLPHENOL SULFONATE (92484

Film-Forming Agents 12.24 0.053 0.095 0.000 0.000 0.050 0.300 0.300 3 TRIBUTYL CITRATE (77-94-1)

Humectants 14.29 0.032 0.089 0.002 0.003 0.010 0.300 0.300 2 PEG-8 (5117-19-1)

Antistatic Conditioners 14.29 0.028 0.070 0.000 0.010 0.010 0.250 0.250 2 SULFUR (7704-34-9)

11

Weight Fractions

Category Function


Number of Unique




Antimicrobials 10.20 0.010 0.000 0.010 0.010 0.010 0.010 0.010 1 POTASSIUM IODIDE (7681-11-0)

Perfumes 12.24 0.010 0.000 0.010 0.010 0.010 0.010 0.010 1 COUMARIN (91-64-5)

Preservatives 14.29 0.005 0.013 0.000 0.001 0.002 0.050 0.050 5 METHYLCHLOROISOTHIAZOLINONE (26172-55-4)

Colorants 28.57 0.002 0.004 0.000 0.000 0.001 0.010 0.010 8 CI 19140 (1934-21-0)

BLUSH/BRONZER (N=18) Viscosity-Controlling /Emulsion Stabilizers/Binding Agents

88.89 0.247 0.290 0.050 0.100 0.300 1.000 1.000 4 ZINC STEARATE (557-05-1)

Film-Forming Agents 11.11 0.100 0.000 0.100 0.100 0.100 0.100 0.100 1 POLYETHYLENE TEREPHTHALATE (25038-59-9)

Colorants 50.00 0.090 0.120 0.000 0.050 0.100 0.300 0.300 12 CI 77891 (13463-67-7)

Emollients 16.67 0.058 0.118 0.010 0.010 0.010 0.300 0.300 2 ETHYLHEXYL PALMITATE (29806-73-3)

Masking Agents 11.11 0.028 0.032 0.005 0.028 0.050 0.050 0.050 1 CAMPHOR (76-22-2)

Preservatives 27.78 0.008 0.003 0.005 0.010 0.010 0.010 0.010 5 PROPYLPARABEN (94-13-3)


BODY CARE SET (N=23) Solvents 86.96 0.495 0.373 0.012 0.738 0.812 0.870 1.000 3 AQUA (7732-18-5)


Surfactants/Cleansers/Emulsifiers 73.91 0.087 0.134 0.002 0.066 0.120 0.150 0.898 12 SODIUM LAURETH SULFATE (9004-82-4)

Skin Conditioners 17.39 0.066 0.068 0.003 0.049 0.100 0.180 0.180 3 SORBITOL (50-70-4)


73.91 0.059 0.130 0.000 0.020 0.029 0.200 0.600 13 SODIUM CHLORIDE (7647-14-5)


Colorants 39.13 0.014 0.061 0.000 0.000 0.001 0.010 0.300 7 CI 42090 (3844-45-9)


Antistatic Conditioners 26.09 0.006 0.017 0.000 0.000 0.000 0.050 0.050 2 MAGNESIUM NITRATE (10377-60-3)

Masking Agents 21.74 0.004 0.001 0.000 0.004 0.004 0.004 0.004 2 DIPROPYLENE GLYCOL (25265-71-8)


Chelating Agents 60.87 0.001 0.000 0.000 0.001 0.001 0.001 0.001 2 DISODIUM EDTA (139-33-3)


BODY POWDER (N=12) Viscosity-Controlling /Emulsion Stabilizers/Binding Agents

100.0 0.605 0.427 0.050 0.775 1.000 1.000 1.000 3 TALC (14807-96-6)

Colorants 33.33 0.192 0.149 0.010 0.300 0.300 0.300 0.300 3 CI 77220 (471-34-1)

12

Weight Fractions

Category Function


Number of Unique



Zinc Oxide 16.67 0.155 0.205 0.010 0.155 0.300 0.300 0.300 1 ZINC OXIDE (1314-13-2)

Sodium Bicarbonate 16.67 0.150 0.071 0.100 0.150 0.200 0.200 0.200 1 SODIUM BICARBONATE (144-55-8)


Masking Agents 16.67 0.001 0.000 0.001 0.001 0.001 0.001 0.001 1 BUTYLPARABEN (94-26-8)

BODY SCRUB (N=19) Solvents 63.16 0.460 0.467 0.010 0.075 1.000 1.000 1.000 2 GLYCERIN (56-81-5)

Film-Forming Agents 10.53 0.277 0.127 0.130 0.350 0.350 0.350 0.350 1 ACRYLATES COPOLYMER (25133-97-5)

Skin Conditioners 42.11 0.242 0.364 0.001 0.050 0.300 1.000 1.000 3 BUTYLENE GLYCOL (107-88-0)


63.16 0.128 0.260 0.010 0.050 0.050 0.845 1.000 5 POLYETHYLENE (9002-88-4)


Antistatic Conditioners 10.53 0.050 0.000 0.050 0.050 0.050 0.050 0.050 2 DISTEARYLDIMONIUM CHLORIDE (107-64-2)





Masking Agents 10.53 0.010 0.000 0.010 0.010 0.010 0.010 0.010 4 BENZOIC ACID (65-85-0)

Perfumes 10.53 0.010 0.000 0.010 0.010 0.010 0.010 0.010 2 COUMARIN (91-64-5)



Colorants 21.05 0.001 0.000 0.000 0.001 0.001 0.001 0.001 4 CI 17200 (3567-66-6)

BODY WASH (N=150) Solvents 40.67 0.468 0.422 0.008 0.200 1.000 1.000 1.000 6 AQUA (7732-18-5)



28.67 0.035 0.030 0.001 0.030 0.050 0.100 0.100 10 SODIUM CHLORIDE (7647-14-5)



Masking Agents 33.33 0.018 0.036 0.005 0.010 0.010 0.050 0.200 18 TETRAMETHYL ACETYLOCTAHYDRONAPHTHALENES (54464-57-



Colorants 13.33 0.003 0.012 0.000 0.000 0.001 0.050 0.050 8 CI 19140 (1934-21-0)

13

Weight Fractions

Category Function


Number of Unique



BUBBLE BATH (N=19) Solvents 89.47 0.825 0.298 0.050 1.000 1.000 1.000 1.000 2 AQUA (7732-18-5)

Skin Conditioners 15.79 0.095 0.089 0.050 0.050 0.139 0.228 0.228 3 PHENYL TRIMETHICONE (2116-84-9)


Emollients 21.05 0.045 0.013 0.019 0.050 0.050 0.050 0.050 2 GLYCOL DISTEARATE (627-83-8)


89.47 0.030 0.016 0.010 0.022 0.050 0.050 0.050 3 SODIUM CHLORIDE (7647-14-5)

Masking Agents 10.53 0.010 0.000 0.010 0.010 0.010 0.010 0.010 1 BENZOPHENONE (119-61-9)

Colorants 42.11 0.008 0.020 0.000 0.001 0.016 0.016 0.100 10 CI 19140 (1934-21-0)


Preservatives 57.89 0.003 0.003 0.001 0.002 0.003 0.010 0.010 7 IMIDAZOLIDINYL UREA (39236-46-9)



DEODORANT (N=56) Solvents 10.71 0.288 0.247 0.050 0.300 0.300 1.000 1.000 2 AQUA (7732-18-5)

Antistatic Hair Conditioners/Humectants 17.86 0.169 0.253 0.010 0.015 0.500 0.600 0.600 3 CYCLOMETHICONE (556-67-2)


Surfactants/Cleansers/Emulsifiers 30.36 0.111 0.063 0.050 0.100 0.100 0.300 0.300 2 SODIUM STEARATE (822-16-2)

Antistatic Conditioners 33.93 0.090 0.055 0.050 0.100 0.100 0.200 0.300 1 PPG-14 BUTYL ETHER (9003-13-8)


12.50 0.064 0.033 0.010 0.050 0.100 0.100 0.100 3 TALC (14807-96-6)


DEODORANT, GEL (N=17) Ethyl Alcohol 47.06 0.138 0.014 0.120 0.140 0.150 0.150 0.150 1 ALCOHOL (64-17-5)


Solvents 41.18 0.074 0.063 0.050 0.050 0.050 0.218 0.218 2 ISOPROPYL ALCOHOL (67-63-0)


DEODORANT, SOLID (N=56) Emollients 32.14 0.096 0.020 0.055 0.100 0.100 0.100 0.100 2 PARAFFINUM LIQUIDUM (8042-47-5)

Antistatic Conditioners 69.64 0.070 0.027 0.050 0.050 0.100 0.100 0.150 1 PPG-14 BUTYL ETHER (9003-13-8)




DEODORANT, SPRAY (N=36) Ethyl Alcohol 22.22 0.663 0.121 0.511 0.625 0.750 0.850 0.850 1 ALCOHOL (64-17-5)

14

Weight Fractions

Category Function


Number of Unique



Propellants 58.33 0.382 0.262 0.048 0.303 0.600 0.900 0.900 4 ISOBUTANE (75-28-5)

Astringents/Antiperspirants/Deodorants 11.11 0.200 0.100 0.150 0.150 0.250 0.350 0.350 1 ALUMINUM CHLOROHYDRATE (12042-91-0)

Solvents 19.44 0.111 0.066 0.010 0.110 0.140 0.200 0.200 3 AQUA (7732-18-5)


Perfumes 25.00 0.010 0.000 0.010 0.010 0.010 0.010 0.010 7 ACETYLCEDRENE (32388-55-9)

DEPILATORY (N=28) Solvents 57.14 0.455 0.357 0.100 0.450 0.800 0.800 1.000 2 GLYCERIN (56-81-5)

Reducers 53.57 0.088 0.066 0.025 0.080 0.110 0.300 0.300 5 POTASSIUM THIOGLYCOLATE (34452-51-2)


10.71 0.083 0.029 0.050 0.100 0.100 0.100 0.100 2 CETEARYL ALCOHOL (67762-27-0)

Buffering Agents 85.71 0.052 0.062 0.010 0.050 0.050 0.300 0.300 6 CALCIUM HYDROXIDE (1305-62-0)

EYE CREAM (N=33) Solvents 69.70 0.181 0.278 0.010 0.070 0.100 1.000 1.000 5 GLYCERIN (56-81-5)


Emollients 24.24 0.069 0.023 0.050 0.060 0.100 0.100 0.100 6 CETYL RICINOLEATE (10401-55-5)




36.36 0.032 0.025 0.005 0.015 0.050 0.070 0.070 9 CETYL ALCOHOL (36653-82-4)

Surfactants/Cleansers/Emulsifiers 27.27 0.031 0.021 0.001 0.050 0.050 0.050 0.050 6 HEXYLENE GLYCOL (107-41-5)

Colorants 18.18 0.021 0.019 0.001 0.015 0.050 0.050 0.050 3 CI 77891 (13463-67-7)

Antioxidants 15.15 0.021 0.020 0.005 0.010 0.050 0.050 0.050 6 TOCOPHERYL ACETATE (58-95-7)

Preservatives 24.24 0.007 0.011 0.000 0.001 0.010 0.050 0.050 12 METHYLISOTHIAZOLINONE (2682-20-4)

EYE LINER (N=26) Masking Agents 26.92 0.468 0.262 0.001 0.600 0.600 0.600 0.600 2 RICINUS COMMUNIS SEED OIL (8001-79-4)

Emollients 34.62 0.117 0.183 0.010 0.010 0.130 0.400 0.700 9 CAPRYLYL GLYCOL (1117-86-8)


38.46 0.038 0.039 0.010 0.010 0.050 0.130 0.130 6 HYDRATED SILICA (7631-86-9)

Colorants 92.31 0.030 0.084 0.000 0.000 0.000 0.300 0.300 13 CI 77891 (13463-67-7)


Preservatives 23.08 0.009 0.003 0.001 0.010 0.010 0.010 0.010 6 PHENOXYETHANOL (122-99-6)

Hair Dyeing Agents 30.77 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2 CHROMIUM OXIDE GREENS (1308-38-9)

EYE SHADOW (N=31) Viscosity-Controlling /Emulsion Stabilizers/Binding Agents

80.65 0.207 0.256 0.015 0.080 0.300 1.000 1.000 10 ZINC STEARATE (557-05-1)

15

Weight Fractions

Category Function


Number of Unique



Opacifiers/Abrasives 19.35 0.167 0.090 0.050 0.175 0.200 0.300 0.300 2 MICA (12001-26-2)


Colorants 74.19 0.076 0.106 0.000 0.011 0.100 0.300 0.400 15 CI 77891 (13463-67-7)

Hair Dyeing Agents 19.35 0.040 0.050 0.000 0.030 0.050 0.130 0.130 2 CHROMIUM OXIDE GREENS (1308-38-9)

Antioxidants 19.35 0.021 0.022 0.001 0.010 0.050 0.050 0.050 4 ASCORBYL PALMITATE (137-66-6)


FACE CLEANSING WIPES (N=15) Ethyl Alcohol 33.33 0.504 0.185 0.200 0.560 0.560 0.700 0.700 1 ALCOHOL (64-17-5)



13.33 0.150 0.071 0.100 0.150 0.200 0.200 0.200 2 MYRISTYL ALCOHOL (112-72-1)



Surfactants/Cleansers/Emulsifiers 46.67 0.023 0.019 0.001 0.015 0.050 0.050 0.050 5 SODIUM LAUROYL SARCOSINATE (137-16-6)

FACE CREAM/MOISTURIZER (N=154) Solvents 47.40 0.191 0.254 0.015 0.100 0.200 1.000 1.000 6 GLYCERIN (56-81-5)

Emollients 12.99 0.066 0.052 0.010 0.050 0.100 0.100 0.300 14 DIMETHICONE (9006-65-9)

UV Absorbers/Filters 21.43 0.065 0.035 0.050 0.050 0.100 0.100 0.200 7 ETHYLHEXYL SALICYLATE (118-60-5)




21.43 0.032 0.025 0.005 0.015 0.050 0.070 0.100 17 CETYL ALCOHOL (36653-82-4)

Skin Conditioners 27.92 0.025 0.022 0.010 0.015 0.050 0.050 0.100 12 PENTYLENE GLYCOL (5343-92-0)

Colorants 12.34 0.015 0.018 0.000 0.010 0.015 0.050 0.050 7 CI 77891 (13463-67-7)


FACE MASK (N=11) Solvents 63.64 0.276 0.413 0.010 0.100 0.150 1.000 1.000 3 GLYCERIN (56-81-5)




36.36 0.187 0.251 0.010 0.050 0.400 0.600 0.600 5 KAOLIN (1332-58-7)

Colorants 18.18 0.063 0.053 0.025 0.063 0.100 0.100 0.100 2 CI 77004 (1302-78-9)


16

Weight Fractions

Category Function


Number of Unique




FACE POWDER (N=42) Film-Forming Agents 14.29 0.663 0.466 0.100 1.000 1.000 1.000 1.000 1 POLYETHYLENE TEREPHTHALATE (25038-59-9)


85.71 0.218 0.261 0.050 0.100 0.300 0.879 1.000 7 ZINC STEARATE (557-05-1)

Colorants 38.10 0.150 0.114 0.010 0.100 0.300 0.300 0.300 7 CI 77891 (13463-67-7)


Skin Conditioners 33.33 0.015 0.015 0.002 0.010 0.010 0.050 0.050 5 EUCALYPTUS GLOBULUS LEAF OIL (8000-48-4)

Perfumes 23.81 0.010 0.000 0.010 0.010 0.010 0.010 0.010 2 PALMAROSA OIL (CYMBOPOGON MARTINII (ROXB.) STAPF)

Tonics 23.81 0.010 0.000 0.010 0.010 0.010 0.010 0.010 1 EUGENOL (97-53-0)

Masking Agents 33.33 0.009 0.003 0.002 0.010 0.010 0.010 0.010 4 ROSMARINUS OFFICINALIS LEAF OIL (8000-25-7)



FACE SCRUB (N=31) Solvents 48.39 0.141 0.202 0.050 0.100 0.100 0.700 1.000 2 GLYCERIN (56-81-5)

Surfactants/Cleansers/Emulsifiers 38.71 0.061 0.043 0.025 0.050 0.050 0.200 0.200 10 SODIUM TRIDECETH SULFATE (25446-78-0)



38.71 0.056 0.016 0.050 0.050 0.050 0.100 0.100 3 POLYETHYLENE (9002-88-4)


FACE WASH (N=69) Solvents 44.93 0.214 0.242 0.050 0.100 0.300 0.750 1.000 4 GLYCERIN (56-81-5)

Surfactants/Cleansers/Emulsifiers 40.58 0.063 0.044 0.010 0.050 0.050 0.200 0.200 17 LAURIC ACID (143-07-7)



Antistatic Conditioners 10.14 0.048 0.031 0.010 0.050 0.050 0.100 0.100 5 DISTEARYLDIMONIUM CHLORIDE (107-64-2)


26.09 0.041 0.053 0.010 0.050 0.050 0.050 0.300 12 STEARYL ALCOHOL (112-92-5)



FOOT CARE (N=15) Solvents 66.67 0.495 0.287 0.025 0.600 0.603 0.907 0.907 5 AQUA (7732-18-5)


33.33 0.161 0.299 0.040 0.050 0.075 0.900 0.900 5 CETYL ALCOHOL (36653-82-4)


17

Weight Fractions

Category Function


Number of Unique



Emollients 13.33 0.073 0.046 0.020 0.100 0.100 0.100 0.100 1 ISOPROPYL PALMITATE (142-91-6)

Masking Agents 13.33 0.067 0.029 0.050 0.050 0.100 0.100 0.100 2 MENTHOL (1490-04-6)



Preservatives 33.33 0.014 0.018 0.001 0.010 0.010 0.050 0.050 4 POTASSIUM SORBATE (24634-61-5)

Deodorants 20.00 0.010 0.000 0.010 0.010 0.010 0.010 0.010 2 BENZETHONIUM CHLORIDE (121-54-0)

Sodium Bicarbonate 13.33 0.010 0.000 0.010 0.010 0.010 0.010 0.010 1 SODIUM BICARBONATE (144-55-8)


FOUNDATION/CONCEALER (N=60) Solvents 11.67 0.608 0.493 0.005 1.000 1.000 1.000 1.000 2 AQUA (7732-18-5)


35.00 0.148 0.237 0.005 0.050 0.100 0.701 1.000 8 TALC (14807-96-6)

Emollients 31.67 0.125 0.186 0.010 0.050 0.100 0.600 0.600 9 DIETHYLHEXYL CARBONATE (14858-73-2)

Colorants 56.67 0.101 0.107 0.000 0.050 0.100 0.300 0.400 6 CI 77891 (13463-67-7)

UV Absorbers/Filters 16.67 0.069 0.025 0.050 0.050 0.100 0.100 0.100 5 ETHYLHEXYL SALICYLATE (118-60-5)







FRAGRANCE (N=150) Ethyl Alcohol 47.33 0.883 0.188 0.600 0.980 1.000 1.000 1.000 1 ALCOHOL (64-17-5)

Solvents 35.33 0.286 0.275 0.001 0.300 0.300 1.000 1.000 10 AQUA (7732-18-5)



Skin Conditioners 14.67 0.025 0.028 0.010 0.010 0.033 0.100 0.100 3 ALPHA-ISOMETHYL IONONE (127-51-5)

Perfumes 40.67 0.017 0.017 0.001 0.010 0.015 0.050 0.050 57 METHYLENEDIOXYPHENYL METHYLPROPANAL (1205-17-0)

Tonics 13.33 0.007 0.004 0.001 0.010 0.010 0.010 0.010 3 GERANIOL (106-24-1)

FRAGRANCE, SPRAY (N=87) Ethyl Alcohol 86.21 0.704 0.208 0.300 0.735 0.800 0.980 1.000 1 ALCOHOL (64-17-5)

Solvents 36.78 0.319 0.298 0.010 0.191 0.600 1.000 1.000 5 AQUA (7732-18-5)

18

Weight Fractions

Category Function


Number of Unique




Masking Agents 11.49 0.096 0.131 0.000 0.010 0.250 0.300 0.300 9 DIPROPYLENE GLYCOL (25265-71-8)


Colorants 14.94 0.002 0.003 0.000 0.001 0.002 0.010 0.010 8 CI 17200 (3567-66-6)

HAIR BLEACH (N=14) Bleaches 28.57 0.200 0.071 0.100 0.225 0.250 0.250 0.250 1 AMMONIUM PERSULFATE (7727-54-0)


Oxidizers 14.29 0.150 0.050 0.100 0.150 0.200 0.200 0.200 2 POTASSIUM PERSULFATE (7727-21-1)

Buffering Agents 100.0 0.135 0.052 0.100 0.100 0.175 0.250 0.250 5 AMMONIUM HYDROXIDE (1336-21-6)



Surfactants/Cleansers/Emulsifiers 78.57 0.108 0.088 0.033 0.050 0.200 0.250 0.250 9 LAURETH-2 (3055-93-4)

Antistatic Conditioners 14.29 0.075 0.035 0.050 0.075 0.100 0.100 0.100 2 BEHENTRIMONIUM CHLORIDE (17301-53-0)


Hair Dyeing Agents 35.71 0.023 0.018 0.010 0.015 0.050 0.050 0.050 10 TOLUENE-2,5-DIAMINE SULFATE (615-50-9)

HAIR COLOR (N=108) Buffering Agents 84.26 0.075 0.037 0.010 0.050 0.100 0.150 0.150 4 ETHANOLAMINE (141-43-5)




Surfactants/Cleansers/Emulsifiers 83.33 0.062 0.029 0.050 0.050 0.050 0.150 0.150 11 OLETH-10 (9004-98-2)

Antistatic Conditioners 41.67 0.052 0.009 0.050 0.050 0.050 0.050 0.100 3 SOYTRIMONIUM CHLORIDE (61790-41-8)

Perfumes 35.19 0.040 0.052 0.010 0.010 0.010 0.130 0.130 6 TERPENES AND TERPENOIDS_ MIXED SOUR AND SWEET ORAN

Hair Dyeing Agents 81.48 0.025 0.019 0.005 0.015 0.050 0.050 0.050 21 P-PHENYLENEDIAMINE (106-50-3)

Masking Agents 17.59 0.013 0.012 0.010 0.010 0.010 0.050 0.050 3 D-LIMONENE (5989-27-5)

HAIR COLOR DEVELOPER (N=19) Antimicrobials 100.0 0.093 0.024 0.050 0.100 0.100 0.125 0.150 1 HYDROGEN PEROXIDE (7722-84-1)



Surfactants/Cleansers/Emulsifiers 10.53 0.033 0.019 0.015 0.033 0.050 0.050 0.050 1 OLETH-10 (9004-98-2)

HAIR COLOR, PERMANENT (N=94) Viscosity-Controlling /Emulsion Stabilizers/Binding Agents

81.91 0.208 0.098 0.050 0.250 0.300 0.300 0.600 5 UNDECETH-40 (127036-24-2)

Surfactants/Cleansers/Emulsifiers 54.26 0.103 0.080 0.050 0.050 0.100 0.250 0.250 11 LAURETH-2 (3055-93-4)


19

Weight Fractions

Category Function


Number of Unique



Buffering Agents 97.87 0.087 0.032 0.050 0.100 0.100 0.150 0.150 3 AMMONIUM HYDROXIDE (1336-21-6)



Masking Agents 13.83 0.026 0.020 0.010 0.013 0.050 0.050 0.050 4 RESORCINOL (108-46-3)

Hair Dyeing Agents 89.36 0.022 0.017 0.010 0.010 0.050 0.050 0.050 18 TOLUENE-2,5-DIAMINE SULFATE (615-50-9)

HAIR COLOR, PROFESSIONAL (N=84) Viscosity-Controlling /Emulsion Stabilizers/Binding Agents


Oxidizers 11.90 0.130 0.026 0.100 0.150 0.150 0.150 0.150 1 POTASSIUM PERSULFATE (7727-21-1)

Bleaches 11.90 0.110 0.077 0.050 0.050 0.200 0.200 0.200 1 AMMONIUM PERSULFATE (7727-54-0)


Solvents 66.67 0.076 0.025 0.050 0.100 0.100 0.100 0.100 3 ETHOXYDIGLYCOL (111-90-0)

Buffering Agents 75.00 0.067 0.037 0.050 0.050 0.075 0.150 0.200 5 AMINOMETHYL PROPANOL (124-68-5)

Surfactants/Cleansers/Emulsifiers 63.10 0.064 0.031 0.015 0.050 0.100 0.100 0.150 11 C12-15 PARETH-3 (68131-39-5)


Hair Dyeing Agents 75.00 0.022 0.018 0.010 0.010 0.050 0.050 0.050 19 PHENYL METHYL PYRAZOLONE (89-25-8)


HAIR CONDITIONER (N=141) Solvents 24.11 0.373 0.463 0.001 0.020 1.000 1.000 1.000 5 AQUA (7732-18-5)


19.15 0.047 0.026 0.010 0.050 0.070 0.100 0.100 4 CETYL ALCOHOL (36653-82-4)

Antistatic Conditioners 75.89 0.045 0.013 0.010 0.050 0.050 0.050 0.070 11 STEARAMIDOPROPYL DIMETHYLAMINE (7651-02-7)

HAIR CONDITIONING TREATMENT (N=44) Solvents 29.55 0.369 0.444 0.010 0.050 1.000 1.000 1.000 3 GLYCERIN (56-81-5)



Antistatic Conditioners 52.27 0.054 0.022 0.015 0.050 0.050 0.100 0.120 14 BIS-AMINOPROPYL DIMETHICONE (106214-84-0)



15.91 0.035 0.031 0.010 0.015 0.050 0.100 0.100 4 STEARYL ALCOHOL (112-92-5)


HAIR CONDITIONING TREATMENT, PROFESSIONAL (N=33) Ethyl Alcohol 15.15 0.160 0.114 0.050 0.150 0.150 0.350 0.350 1 ALCOHOL (64-17-5)

Propellants 15.15 0.075 0.026 0.050 0.075 0.100 0.100 0.100 2 BUTANE (106-97-8)

20

Weight Fractions

Category Function


Number of Unique




Antistatic Agents 27.27 0.050 0.000 0.050 0.050 0.050 0.050 0.050 1 CETRIMONIUM CHLORIDE (112-02-7)



Antistatic Conditioners 54.55 0.044 0.014 0.015 0.050 0.050 0.050 0.050 4 BEHENTRIMONIUM CHLORIDE (17301-53-0)

HAIR RELAXER (N=35) Solvents 25.71 0.487 0.328 0.020 0.611 0.745 0.750 0.750 2 AQUA (7732-18-5)

Emollients 11.43 0.113 0.075 0.000 0.150 0.150 0.150 0.150 2 PARAFFINUM LIQUIDUM (8042-47-5)

Buffering Agents 80.00 0.095 0.088 0.022 0.060 0.100 0.280 0.300 5 CALCIUM HYDROXIDE (1305-62-0)

Antioxidants 11.43 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3 TOCOPHEROL (1406-66-2)

Colorants 14.29 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3 CI 19140 (1934-21-0)


HAIR SPRAY (N=128) Ethyl Alcohol 88.28 0.547 0.218 0.240 0.550 0.600 1.000 1.000 1 ALCOHOL (64-17-5)

Solvents 32.81 0.364 0.196 0.030 0.375 0.575 0.600 0.625 8 DIMETHYL ETHER (115-10-6)

Propellants 32.81 0.277 0.154 0.050 0.250 0.410 0.500 0.600 4 HYDROFLUOROCARBON 152A (75-37-6)

Film-Forming Agents 10.94 0.056 0.017 0.040 0.050 0.050 0.100 0.100 4 VA/CROTONATES/VINYL NEODECANOATE COPOLYMER (58748-


HAIR STYLING (N=86) Solvents 32.56 0.378 0.385 0.001 0.300 0.688 1.000 1.000 10 GLYCERIN (56-81-5)


Propellants 15.12 0.157 0.176 0.025 0.050 0.380 0.450 0.600 5 PROPANE (74-98-6)








Preservatives 20.93 0.015 0.016 0.000 0.010 0.010 0.050 0.050 9 DIAZOLIDINYL UREA (78491-02-8)

Antistatic Conditioners 10.47 0.010 0.013 0.000 0.010 0.010 0.050 0.050 8 QUATERNIUM-80 (134737-05-6)

Colorants 11.63 0.010 0.018 0.000 0.001 0.010 0.050 0.050 12 CI 19140 (1934-21-0)

HAIR STYLING, GEL (N=20) Solvents 75.00 0.643 0.434 0.010 0.948 0.990 1.000 1.000 3 AQUA (7732-18-5)

21

Weight Fractions

Category Function


Number of Unique




50.00 0.047 0.036 0.003 0.050 0.075 0.100 0.100 5 POLYACRYLIC ACID (9003-01-4)

Film-Forming Agents 25.00 0.039 0.044 0.008 0.015 0.050 0.130 0.130 2 VP/VA COPOLYMER (25086-89-9)


Colorants 20.00 0.025 0.043 0.000 0.002 0.003 0.100 0.100 11 CI 19140 (1934-21-0)





HAIR STYLING, MOUSSE (N=48) Solvents 12.50 0.239 0.377 0.050 0.060 0.130 1.000 1.000 4 DIMETHYL ETHER (115-10-6)



HAIR STYLING, SPRAY (N=26) Ethyl Alcohol 61.54 0.381 0.294 0.020 0.400 0.575 1.000 1.000 1 ALCOHOL (64-17-5)




Skin Conditioners 11.54 0.127 0.153 0.010 0.070 0.300 0.300 0.300 3 DISILOXANE (107-46-0)

Antistatic Conditioners 11.54 0.014 0.003 0.010 0.015 0.015 0.015 0.015 2 QUATERNIUM-80 (134737-05-6)

HAND SANITIZER (N=34) Ethyl Alcohol 88.24 0.661 0.163 0.500 0.620 0.650 1.000 1.000 1 ALCOHOL (64-17-5)

Solvents 44.12 0.411 0.358 0.010 0.400 0.600 1.000 1.000 4 AQUA (7732-18-5)






HAND SOAP (N=33) Solvents 69.70 0.398 0.459 0.010 0.050 0.950 1.000 1.000 4 AQUA (7732-18-5)



33.33 0.049 0.035 0.001 0.050 0.100 0.100 0.100 2 SODIUM CHLORIDE (7647-14-5)


22

Weight Fractions

Category Function


Number of Unique



Deodorants 15.15 0.011 0.002 0.010 0.010 0.010 0.015 0.015 1 TRICLOSAN (3380-34-5)





HAND/BODY LOTION (N=143) Solvents 72.73 0.443 0.413 0.010 0.200 1.000 1.000 1.000 3 GLYCERIN (56-81-5)

Emollients 26.57 0.077 0.166 0.001 0.050 0.050 0.100 1.000 10 GLYCERYL STEARATE (31566-31-1)




36.36 0.030 0.082 0.002 0.010 0.050 0.050 0.100 12 CETYL ALCOHOL (36653-82-4)





Colorants 13.29 0.002 0.004 0.000 0.001 0.001 0.010 0.015 8 CI 77891 (13463-67-7)

LIP COLOR (N=29) Emollients 48.28 0.221 0.117 0.050 0.300 0.300 0.400 0.400 7 ISOPROPYL PALMITATE (142-91-6)

Solvents 10.34 0.142 0.225 0.050 0.050 0.050 0.600 0.600 2 PROPYLENE CARBONATE (108-32-7)

Masking Agents 44.83 0.137 0.151 0.001 0.010 0.300 0.300 0.300 5 CAPRYLIC/CAPRIC TRIGLYCERIDE (65381-09-1)


10.34 0.067 0.029 0.050 0.050 0.100 0.100 0.100 2 CETYL ALCOHOL (36653-82-4)

Colorants 68.97 0.017 0.022 0.000 0.000 0.050 0.050 0.050 11 CI 77891 (13463-67-7)

Skin Conditioners 13.79 0.010 0.000 0.010 0.010 0.010 0.010 0.010 1 ALPHA-ISOMETHYL IONONE (127-51-5)

Surfactants/Cleansers/Emulsifiers 34.48 0.010 0.000 0.010 0.010 0.010 0.010 0.010 2 HYDROXYSTEARIC ACID (106-14-9)




LIP GLOSS (N=100) Perfumes 19.00 0.558 0.231 0.150 0.600 0.600 1.000 1.000 1 POLYBUTENE (9003-29-6)

Solvents 17.00 0.153 0.244 0.001 0.030 0.175 0.600 0.600 3 PROPYLENE CARBONATE (108-32-7)

Binders 11.00 0.124 0.231 0.050 0.050 0.050 0.818 0.818 1 POLYISOBUTENE (9003-27-4)

23

Weight Fractions

Category Function


Number of Unique




Masking Agents 70.00 0.055 0.134 0.001 0.010 0.010 0.300 0.600 7 BUTYLPARABEN (94-26-8)


72.00 0.051 0.032 0.010 0.050 0.050 0.100 0.100 9 HYDRATED SILICA (7631-86-9)

Emulsifiers 34.00 0.050 0.012 0.050 0.050 0.050 0.050 0.100 3 SORBITAN OLEATE (1338-43-8)


Surfactants/Cleansers/Emulsifiers 30.00 0.011 0.005 0.010 0.010 0.010 0.010 0.040 3 HYDROXYSTEARIC ACID (106-14-9)

Colorants 75.00 0.010 0.012 0.000 0.010 0.010 0.050 0.050 18 CI 77891 (13463-67-7)



Skin Conditioners 15.00 0.005 0.005 0.001 0.001 0.010 0.010 0.010 2 RETINYL PALMITATE (79-81-2)


LIP LINER (N=12) Masking Agents 58.33 0.526 0.209 0.010 0.600 0.600 0.600 0.600 2 RICINUS COMMUNIS SEED OIL (8001-79-4)

Colorants 75.00 0.183 0.134 0.005 0.300 0.300 0.300 0.300 6 CI 77891 (13463-67-7)




58.33 0.024 0.023 0.010 0.010 0.050 0.070 0.070 3 HYDRATED SILICA (7631-86-9)

Preservatives 50.00 0.010 0.000 0.010 0.010 0.010 0.010 0.010 2 SORBIC ACID (110-44-1)

MASCARA (N=40) Solvents 42.50 0.441 0.440 0.015 0.050 1.000 1.000 1.000 5 PROPYLENE CARBONATE (108-32-7)




15.00 0.086 0.109 0.010 0.050 0.100 0.300 0.300 4 POLYACRYLIC ACID (9003-01-4)



Colorants 55.00 0.034 0.070 0.000 0.000 0.070 0.300 0.300 10 CI 77015 (1309-37-1)


MOUTHWASH (N=30) Solvents 30.00 0.376 0.366 0.050 0.225 0.560 1.000 1.000 2 GLYCERIN (56-81-5)


24

Weight Fractions

Category Function


Number of Unique





Oral Care Agents/Antiplaque Agents 20.00 0.007 0.005 0.000 0.010 0.010 0.010 0.010 2 SODIUM FLUORIDE (7681-49-4)

Masking Agents 23.33 0.005 0.013 0.000 0.001 0.001 0.050 0.050 6 THYMOL (89-83-8)

Tonics 20.00 0.001 0.000 0.001 0.001 0.001 0.001 0.001 2 EUCALYPTOL (470-82-6)

Methyl Salicylate 13.33 0.001 0.000 0.001 0.001 0.001 0.001 0.001 1 METHYL SALICYLATE (119-36-8)

NAIL ADHESIVE (N=18) Film-Forming Agents 100.0 0.641 0.364 0.100 0.785 0.950 1.000 1.000 4 ETHYL CYANOACRYLATE (7085-85-0)


Masking Agents 11.11 0.025 0.035 0.000 0.025 0.050 0.050 0.050 2 DENATONIUM BENZOATE (3734-33-6)


11.11 0.004 0.002 0.002 0.004 0.005 0.005 0.005 1 HYDROQUINONE (123-31-9)


NAIL POLISH (N=117) Solvents 78.63 0.310 0.223 0.030 0.300 0.500 0.600 1.000 16 ETHYL ACETATE (141-78-6)


Film-Forming Agents 80.34 0.169 0.204 0.010 0.100 0.200 0.700 0.979 14 NITROCELLULOSE (9004-70-0)

Plasticizers 18.80 0.048 0.027 0.010 0.045 0.050 0.100 0.100 3 TRIMETHYL PENTANYL DIISOBUTYRATE (6846-50-0)


34.19 0.045 0.044 0.002 0.010 0.100 0.100 0.100 10 PVP (9003-39-8)

Masking Agents 29.06 0.034 0.030 0.000 0.020 0.050 0.100 0.100 5 CAMPHOR (76-22-2)




Colorants 44.44 0.006 0.019 0.000 0.000 0.009 0.030 0.070 26 CI 77891 (13463-67-7)

Preservatives 20.51 0.006 0.004 0.000 0.010 0.010 0.010 0.010 7 DMDM HYDANTOIN (6440-58-0)

NAIL POLISH REMOVER (N=29) Solvents 96.55 0.495 0.328 0.030 0.600 0.720 1.000 1.000 9 ACETONE (67-64-1)


NAIL PRODUCTS, OTHER (N=21) Viscosity-Controlling /Emulsion Stabilizers/Binding Agents

28.57 0.462 0.511 0.001 0.050 1.000 1.000 1.000 7 HYDROXYPROPYL METHYLCELLULOSE (9004-65-3)

Solvents 66.67 0.358 0.293 0.000 0.300 0.600 1.000 1.000 9 ETHYL ACETATE (141-78-6)

Film-Forming Agents 47.62 0.340 0.352 0.005 0.185 0.600 1.000 1.000 7 NITROCELLULOSE (9004-70-0)

25

Weight Fractions

Category Function


Number of Unique




Masking Agents 38.10 0.020 0.024 0.001 0.001 0.050 0.050 0.050 4 ACETYL TRIBUTYL CITRATE (77-90-7)


Skin Conditioners 28.57 0.015 0.035 0.000 0.001 0.010 0.100 0.100 4 RETINYL PALMITATE (79-81-2)

Perfumes 14.29 0.013 0.035 0.001 0.001 0.001 0.100 0.100 7 CINNAMAL (104-55-2)


Colorants 23.81 0.003 0.004 0.000 0.001 0.001 0.010 0.010 6 CI 42090 (3844-45-9)

Antistatic Conditioners 14.29 0.002 0.003 0.000 0.001 0.001 0.010 0.010 5 BIOTIN (58-85-5)


SCALP TREATMENT (N=19) Ethyl Alcohol 63.16 0.492 0.205 0.300 0.561 0.630 0.630 1.000 1 ALCOHOL (64-17-5)



10.53 0.075 0.035 0.050 0.075 0.100 0.100 0.100 2 COCAMIDE MEA (68140-00-1)

Antistatic Conditioners 10.53 0.050 0.000 0.050 0.050 0.050 0.050 0.050 1 STEARAMIDOPROPYL DIMETHYLAMINE (7651-02-7)



SHAMPOO (N=242) Solvents 15.70 0.523 0.381 0.010 0.630 0.856 1.000 1.000 7 AQUA (7732-18-5)



23.14 0.039 0.022 0.005 0.050 0.050 0.050 0.130 6 COCAMIDE MEA (68140-00-1)


SHAMPOO, DANDRUFF (N=20) Solvents 40.00 0.837 0.340 0.005 0.945 1.000 1.000 1.000 2 AQUA (7732-18-5)


Emollients 35.00 0.078 0.044 0.001 0.100 0.100 0.100 0.100 2 GLYCOL DISTEARATE (627-83-8)


50.00 0.032 0.029 0.001 0.030 0.050 0.100 0.100 4 SODIUM CHLORIDE (7647-14-5)

Astringents/Antiperspirants/Deodorants 30.00 0.028 0.025 0.001 0.033 0.050 0.050 0.050 1 SMITHSONITE (3486-35-9)


Zinc Pyrithione 70.00 0.020 0.015 0.010 0.015 0.015 0.050 0.050 1 ZINC PYRITHIONE (13463-41-7)


26

Weight Fractions

Category Function


Number of Unique



Buffering Agents 20.00 0.007 0.005 0.001 0.010 0.010 0.010 0.010 3 SODIUM CITRATE (68-04-2)

SHAVING CREAM (N=26) Solvents 73.08 0.311 0.350 0.010 0.100 0.825 0.850 0.850 3 GLYCERIN (56-81-5)



Emollients 38.46 0.073 0.036 0.010 0.100 0.100 0.100 0.100 4 PALMITIC ACID (57-10-3)


Perfumes 23.08 0.043 0.016 0.010 0.050 0.050 0.050 0.050 2 GLYCERIDES_ C14-22 MONO- (68990-53-4)


23.08 0.021 0.017 0.010 0.015 0.015 0.050 0.050 4 SILICA (112945-52-5)

Masking Agents 11.54 0.010 0.000 0.010 0.010 0.010 0.010 0.010 2 CITRUS AURANTIUM DULCIS FRUIT EXTRACT (8028-48-6)


SHAVING CREAM, GEL (N=102) Surfactants/Cleansers/Emulsifiers 29.41 0.077 0.022 0.050 0.070 0.100 0.100 0.100 3 TRIETHANOLAMINE (102-71-6)

Solvents 98.04 0.076 0.152 0.020 0.050 0.050 0.100 1.000 4 ISOPENTANE (78-78-4)




10.78 0.011 0.011 0.005 0.010 0.010 0.050 0.050 4 PTFE (9002-84-0)

Perfumes 24.51 0.010 0.000 0.010 0.010 0.010 0.010 0.010 2 4-TERT-BUTYLCYCLOHEXYL ACETATE (32210-23-4)

SUNSCREEN (N=71) Ethyl Alcohol 15.49 0.702 0.198 0.500 0.685 0.843 1.000 1.000 1 ALCOHOL (64-17-5)




Emollients 12.68 0.058 0.026 0.010 0.050 0.070 0.100 0.100 6 CAPRYLYL GLYCOL (1117-86-8)



32.39 0.044 0.023 0.010 0.050 0.050 0.100 0.100 14 HYDRATED SILICA (7631-86-9)


SUNSCREEN, CHILDREN (N=16) Solvents 12.50 0.119 0.194 0.050 0.050 0.050 0.600 0.600 2 GLYCERIN (56-81-5)


Masking Agents 12.50 0.073 0.107 0.006 0.010 0.130 0.300 0.300 6 SODIUM SACCHARIN (128-44-9)

27

Weight Fractions

Category Function


Number of Unique



UV Absorbers/Filters 56.25 0.068 0.051 0.025 0.050 0.090 0.150 0.300 6 OCTOCRYLENE (6197-30-4)

Zinc Oxide 37.50 0.065 0.023 0.050 0.050 0.100 0.100 0.100 1 ZINC OXIDE (1314-13-2)


Colorants 12.50 0.045 0.015 0.001 0.050 0.050 0.050 0.050 1 CI 77891 (13463-67-7)



18.75 0.041 0.032 0.010 0.050 0.050 0.100 0.100 5 HYDRATED SILICA (7631-86-9)



SUNSCREEN, CHILDREN, SPRAY (N=11) Ethyl Alcohol 36.36 0.860 0.219 0.500 1.000 1.000 1.000 1.000 1 ALCOHOL (64-17-5)



UV Absorbers/Filters 72.73 0.078 0.050 0.027 0.066 0.100 0.165 0.300 6 HOMOSALATE (118-56-9)

Skin Conditioners 18.18 0.055 0.064 0.010 0.055 0.100 0.100 0.100 2 SORBITOL (50-70-4)



Antioxidants 18.18 0.007 0.005 0.001 0.010 0.010 0.010 0.010 3 ASCORBYL PALMITATE (137-66-6)

SUNSCREEN, SPRAY (N=53) Ethyl Alcohol 45.28 0.705 0.166 0.500 0.725 0.800 1.000 1.000 1 ALCOHOL (64-17-5)






TONER (N=13) Ethyl Alcohol 53.85 0.343 0.184 0.050 0.400 0.400 0.600 0.600 1 ALCOHOL (64-17-5)

Solvents 46.15 0.340 0.415 0.010 0.175 0.650 1.000 1.000 3 AQUA (7732-18-5)


Buffering Agents 23.08 0.037 0.021 0.010 0.050 0.050 0.050 0.050 3 SODIUM LACTATE (72-17-3)



28

Weight Fractions

Category Function


Number of Unique



Colorants 23.08 0.010 0.000 0.010 0.010 0.010 0.010 0.010 3 CI 42090 (3844-45-9)

Preservatives 30.77 0.010 0.000 0.010 0.010 0.010 0.010 0.010 5 2-BROMO-2-NITROPROPANE-1,3-DIOL (52-51-7)

Antioxidants 30.77 0.006 0.005 0.001 0.010 0.010 0.010 0.010 4 ASCORBIC ACID (50-81-7)

TOOTHPASTE (N=85) Solvents 30.59 0.254 0.221 0.010 0.225 0.400 0.600 0.600 4 GLYCERIN (56-81-5)


58.82 0.254 0.062 0.150 0.250 0.300 0.300 0.400 3 HYDRATED SILICA (112926-00-8)

Chelating Agents 12.94 0.153 0.013 0.150 0.150 0.150 0.200 0.200 1 SODIUM HEXAMETAPHOSPHATE (68915-31-1)


Buffering Agents 67.06 0.038 0.026 0.010 0.050 0.050 0.100 0.100 4 TRISODIUM PHOSPHATE (7601-54-9)


Methyl Salicylate 22.35 0.011 0.002 0.010 0.010 0.010 0.015 0.015 1 METHYL SALICYLATE (119-36-8)

Perfumes 51.76 0.010 0.000 0.010 0.010 0.010 0.010 0.010 11 TRANS-ANETHOLE (4180-23-8)

Refreshing Agents 12.94 0.010 0.000 0.010 0.010 0.010 0.010 0.010 1 MENTHONE GLYCERIN ACETAL (63187-91-7)


Oral Care Agents/Antiplaque Agents 78.82 0.008 0.009 0.002 0.010 0.010 0.010 0.050 4 SODIUM FLUORIDE (7681-49-4)

29

Table S6. Confusion matrix for QSPR model for predicting weight fraction bin. A total of 17103 weight fraction-function observations could be matched to descriptors for development of the model. First column is actual weight fraction bin; other columns are counts of the predicted weight fraction bin.

Weight Fraction Bin Low Medium High Bin Error

Low 5680

991 53

0.16

Medium 895

7335

484

0.16

High 29

338 1298

0.22

30

Table S7. Performance of 22 QSPR models for predicting functional cluster based on 5-fold model cross-validation.

Function Model Error Sensitivity Specificity Balanced AccuracyAntimicrobials 0.10±0.01 0.68±0.16 0.91±0.01 0.79±0.08Antioxidants 0.16±0.01 0.74±0.12 0.84±0.01 0.79±0.06Antistatic Agents 0.11±0.00 0.79±0.16 0.89±0.00 0.84±0.08Antistatic Conditioners 0.15±0.01 0.71±0.13 0.85±0.02 0.78±0.06Buffering Agents 0.14±0.01 0.90±0.03 0.86±0.01 0.88±0.02Chelating Agents 0.09±0.01 0.89±0.12 0.91±0.01 0.90±0.06Colorants 0.06±0.00 0.87±0.09 0.94±0.01 0.91±0.04Deodorants/Antimicrobials 0.15±0.04 0.57±0.37 0.85±0.04 0.71±0.17Emollients 0.10±0.01 0.79±0.06 0.91±0.01 0.85±0.03Emulsifiers 0.16±0.01 0.73±0.19 0.84±0.02 0.78±0.09Hair Dyeing Agents 0.12±0.01 0.80±0.08 0.89±0.01 0.84±0.04Humectants 0.15±0.01 0.80±0.11 0.85±0.01 0.83±0.05Oral Care/Antiplaque Agents 0.04±0.01 1.00±0.00 0.96±0.01 0.98±0.01Perfumes 0.11±0.02 0.90±0.01 0.88±0.02 0.89±0.02Plasticizers 0.08±0.02 0.80±0.45 0.92±0.02 0.86±0.22Preservatives 0.10±0.01 0.87±0.05 0.90±0.01 0.88±0.02Propellants 0.01±0.00 1.00±0.00 0.99±0.00 1.00±0.00Skin Conditioners 0.17±0.01 0.70±0.05 0.84±0.02 0.77±0.02Skin Protectants 0.19±0.02 0.53±0.51 0.82±0.02 0.67±0.25Solvents 0.11±0.01 0.77±0.06 0.90±0.01 0.83±0.03Surfactants/Cleansers/Emulsifiers 0.10±0.01 0.79±0.09 0.90±0.01 0.85±0.04UV Absorbers/UV Filters 0.16±0.03 0.74±0.24 0.84±0.04 0.79±0.11

31

Figure S1. Histogram of 17,103 logit-transformed weight fractions and bin definitions for classification modeling of weight fraction.

32

Figure S2.Comparison of mean personal care product weight fractions derived in the current study with default values reported by RIVM for use in ConsExpo.

33

Figure S3. Predictor importance for the weight fraction model

34

Figure S4. Predictor importance for the 22 valid function models (i.e. data available for at least 10 chemicals and model passed the y-randomization validation).

35

the functional use (fuse) dataset and hierarchal cluster ... · web viewsupplemental information...

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