caas green chemistry final
TRANSCRIPT
3E Green
Chemical Alternatives Assessment System Score
A powerful quantitative screening tool for chemical alternatives
14 July 2015
Chemical Alternatives Assessment
Regulatory Oversight
Greener Chemical Processes
Greener Consumer Products
Why 3E Green CAAS Score?
Scores
Pre-regulatory input
Drill-Down
Mixtures
• Actual data
• Continuous data analytics
• Anticipate future regulatory restrictions
• Multiple tiers
• Down to ppm
Data: 3E Green CAAS Score
Scal
e
Sco
res
Val
ues
PCTEC+
Literature data
Customer data
Read-across
Health
Eco 0 - 1000
3E Green CAAS Score: HEALTH
ACUTE DERMAL
ACUTE INHALATION
ACUTE ORAL
ACUTE OTHER
SENSITIZATION
EYE/SKINIRRITATION
NEUROTOXICITY
CHRONIC DERMAL
CHRONIC INHALATION
CHRONIC ORAL
CHRONIC OTHER
CARCINOGENICITY
MUTAGENICITY
TERATOGENICITY
REPRODUCTIVE EFFECTS
ENDOCRINE DISRUPTORS
∑ ACUTE
∑ CHRONIC
∑ CMT
∑ REPRODUCTION
∑ OTHER
3E CAAS
GREEN SCORE
HEALTH
OTHER
3E Green CAAS Score: ECOtoxicology
CAAS Scoring System
657 = Score
657 = Read Across/QSAR
657 = Missing Data Points
3E Green CAAS Score
HEALTH OVERALL ECO OVERALL OVERALL
Formaldehyde 0 388 0
Acetaldehyde 506 810 640
Propanal 473 629 546
Butanal 592 858 713
Pentanal 476 697 576
Hexanal 477 551 513
Heptanal 754 459 588
Octanal 470 376 420
ECOtoxicological Score
ECO ACUTE ECO CHRONIC ECO OVERALL
Formaldehyde 217 693 388
Acetaldehyde 655 1000 810
Propanal 629 ND 629
Butanal 736 1000 858
Pentanal 572 849 697
Hexanal 551 ND 551
Heptanal 459 ND 459
Octanal 376 ND 376
Overall Health Score
ACUTE CHRONIC CMTR IRRIT OVERALL
Formaldehyde 491 20 0 100 0
Acetaldehyde 609 507 367 578 506
Propanal 667 525 461 310 473
Butanal 653 546 596 578 592
Pentanal 711 748 418 231 476
Hexanal 651 ND ND 350 477
Heptanal 736 850 815 632 754
Octanal 546 515 750 231 470
Acute Health Score
ORAL DERMAL INHALATION OVERALL
Formaldehyde 386 777 394 491
Acetaldehyde 625 713 507 609
Propanal 641 673 688 667
Butanal 740 714 526 653
Pentanal 793 747 606 711
Hexanal 798 ND 531 651
Heptanal 890 750 597 736
Octanal 793 755 272 546
Mixture CAAS
• PPM resolution
• Auto balance solvent computation
• Auto corrects for ∑ components ≠ 100 %
Mixture CAAS Score
Components ζ PPM HEALTH ECO OVERALL
Non-Volatile 250,000 650 650 650
Acetone 250,000 721 1000 849
Propane 200,000 702 567 631
Cyclohexane 150,000 746 315 485
Petroleum distillates 150,000 456 497 476
Hexane 5,000 570 539 554
655 607 630
Uses
• R&D – Comparison of formulation alternatives/research
compounds (read-across)
• EHS/Purchasing/Facility Management – Comparison of alternative products used in
operations
• Regulatory Affairs – Screening in advance of preparation of detailed
alternatives assessments, including LCA
– Decision matrix for detailed Read-Across
Advantages
• Quick, economical, intuitive scoring • Scientific raw data • Continuous scale data analytics • Ecotoxicological and Health scores • Drill-down to numerous endpoints • Expert judgment included • PPM level Mixture scoring • Customization • Worldwide regulatory data analytics
