# PAULY

> PAULY builds predictive models for the physico-chemical properties,
> environmental fate, and toxicity of chemicals — generating regulatory-grade
> data before a single laboratory test. Operated by Pauly Predictions GmbH, Leipzig,
> Germany. Bilingual site (English at /en/, German at /de/).

## Toolboxes and prediction models
- [Risk assessment of chemicals](https://i-am-pauly.com/en/packages/risikobewertung/) (DE: https://i-am-pauly.com/de/packages/risikobewertung/): Robust Physicochemical Data Generation to Support Your REACH Evaluations.
  - [Octanol-Water Partition Coefficient log Kow](https://i-am-pauly.com/en/packages/risikobewertung/logKow_GNN/): Graph-Convolutional Neural Net
  - [Water solubility log Sw](https://i-am-pauly.com/en/packages/risikobewertung/logSw_GNN/): Graph-Convolutional Neural Net
  - [Bioconcentration factor log BCF](https://i-am-pauly.com/en/packages/risikobewertung/bcf_direct_gnn/): Graph-Convolutional Neural Net (direct prediction)
  - [Octanol-water partition coefficient log Kow](https://i-am-pauly.com/en/packages/risikobewertung/logKow_qspr/): Group contribution Approach
  - [Water solubility log Sw](https://i-am-pauly.com/en/packages/risikobewertung/logSw_qspr/): Group Contribution Approach
  - [Bioconcentration factor log BCF](https://i-am-pauly.com/en/packages/risikobewertung/logBCF_Gnn/): Graph-Convolutional Neural Net (log Kow) & determination according to Veith et al.
  - [Octanol-Water Partition Coefficient log Kow](https://i-am-pauly.com/en/packages/risikobewertung/logKow_knn/): K-Nearest Neighbors Approach
  - [Acute Fish Toxicity log LC50](https://i-am-pauly.com/en/packages/risikobewertung/lc50_fish_GNN/): Graph-Convolutional Neural Net
  - [Bioconcentration factor log BCF](https://i-am-pauly.com/en/packages/risikobewertung/bcf_qspr/): Group contribution approach (log Kow) & determination according to Veith et al.
  - [Acute toxicity Daphnia Magna log LC50](https://i-am-pauly.com/en/packages/risikobewertung/lc50_daphnia_GNN/): Graph Convolutional Neural Net
  - [Air-Water Partition Coefficient log Kaw](https://i-am-pauly.com/en/packages/risikobewertung/kaw_Gnn/): Graph-Convolutional Neural Net
  - [Acute toxicity fish log LC50](https://i-am-pauly.com/en/packages/risikobewertung/lc50_qspr/): Group contribution approach
  - [Octanol-Air Partition Coefficient log Koa](https://i-am-pauly.com/en/packages/risikobewertung/koa_Gnn/): Graph-Convolutional Neural Net
  - [OC-Water Partition Coefficient log Koc](https://i-am-pauly.com/en/packages/risikobewertung/koc_Gnn/): Graph-Convolutional Neural Net
  - [Melting Point MP](https://i-am-pauly.com/en/packages/risikobewertung/mp_GNN/): Graph-Convolutional Neural Net
  - [Boiling point](https://i-am-pauly.com/en/packages/risikobewertung/bp_GNN/): Graph-Convolutional Neural Net
  - [Melting Point MP](https://i-am-pauly.com/en/packages/risikobewertung/mp_KNN/): K-Nearest Neighbors Approach
  - [OC-Water Partition Coefficient log Koc](https://i-am-pauly.com/en/packages/risikobewertung/koc_KNN/): K-Nearest Neighbors Ansatz
  - [Octanol-Air Partition Coefficient log Koa](https://i-am-pauly.com/en/packages/risikobewertung/koa_KNN/): K-Nearest Neighbors Approach
  - [Air-Water Partition Coefficient log Kaw](https://i-am-pauly.com/en/packages/risikobewertung/kaw_KNN/): K-Nearest Neighbors Approach
  - [Bioconcentration Factor log BCF](https://i-am-pauly.com/en/packages/risikobewertung/bcf_KNN/): K-Nearest Neighbors Approach
  - [Water Solubility log Sw](https://i-am-pauly.com/en/packages/risikobewertung/sw_KNN/): K-Nearest Neighbors Approach
  - [Boiling Point BP](https://i-am-pauly.com/en/packages/risikobewertung/bp_KNN/): K-Nearest Neighbors Approach
  - [Acute Toxicity Daphnia Magna log LC50](https://i-am-pauly.com/en/packages/risikobewertung/lc50_daphnie_KNN/): K-Nearest Neighbors Approach
  - [Acute Fish Toxicity log LC50](https://i-am-pauly.com/en/packages/risikobewertung/lc50_fish_KNN/): K-Nearest Neighbors Approach
  - [Algae Growth Inhibition log EC50](https://i-am-pauly.com/en/packages/risikobewertung/ec50_algae_KNN/): K-Nearest Neighbors Aproach
  - [Algae Growth Inhibition log EC50](https://i-am-pauly.com/en/packages/risikobewertung/ec50_algea_GNN/): Graph-Convolutional Neural Net
- [Migration Models](https://i-am-pauly.com/en/packages/migrationsmodellierung/) (DE: https://i-am-pauly.com/de/packages/migrationsmodellierung/): Migration models describing leaching of chemicals.
  - [PE/Water Partition Coefficient](https://i-am-pauly.com/en/packages/migrationsmodellierung/lser_pe_water/): Prediction of log K PE/water
  - [Octanol-Water Partition Coefficient log Kow](https://i-am-pauly.com/en/packages/migrationsmodellierung/logKow_GNN/): Graph-Convolutional Neural Net
  - [Octanol-water partition coefficient log Kow](https://i-am-pauly.com/en/packages/migrationsmodellierung/logKow_qspr/): Group contribution Approach
- [LSER Toolbox](https://i-am-pauly.com/en/packages/lser-substanzdeskriptoren/) (DE: https://i-am-pauly.com/de/packages/lser-substanzdeskriptoren/): Transparent Property Predictions Powered by AI-Enhanced LSER Modeling.
  - [LSER Solute Descriptors](https://i-am-pauly.com/en/packages/lser-substanzdeskriptoren/absolv_GNN/): Graph-Convolutional Neural Network
  - [LSER Solute Descriptors](https://i-am-pauly.com/en/packages/lser-substanzdeskriptoren/absolv_qspr/): Group Contribution Approach
  - [LSER Solute descriptors](https://i-am-pauly.com/en/packages/lser-substanzdeskriptoren/absolv_knn/): K-Nearest Neighbors Approach
- [Toolbox Analytical Chemistry](https://i-am-pauly.com/en/packages/analytische-chemie/) (DE: https://i-am-pauly.com/de/packages/analytische-chemie/): Streamline Suspect Screening and Method Development with AI-Driven Predictions.
  - [Ion mobility CCS for [M+H]+ Ions](https://i-am-pauly.com/en/packages/analytische-chemie/css_GNN/): Graph-convolutional Neural Net
  - [Ion Mobility CCS for [M+Na]+ Ions](https://i-am-pauly.com/en/packages/analytische-chemie/ccsna_GNN/): Graph-Convolutional Neural Net
  - [Ion Mobility CCS for [M-H]- Ions](https://i-am-pauly.com/en/packages/analytische-chemie/ccsm_GNN/): Graph-Convolutional Neural Net
  - [RT Prediction C18 Positive Mode](https://i-am-pauly.com/en/packages/analytische-chemie/rtC18pos_Gnn/): Graph-Convolutional Neural Net - UFZ Method
  - [RT Prediction C18 Negative Mode](https://i-am-pauly.com/en/packages/analytische-chemie/rtC18neg_Gnn/): Graph-Convolutional Neural Net - UFZ Method

## Method explainers
- [Graph-Convolutional Neural Network (GNN)](https://i-am-pauly.com/en/knowledge-hub/gnn/): Learns directly from a molecule's structural graph — powerful, but data-hungry.
- [Group-Contribution Approach (GCA)](https://i-am-pauly.com/en/knowledge-hub/GCA/): Builds a prediction from known molecular fragments — transparent, but limited to familiar structures.
- [k-Nearest Neighbors (kNN)](https://i-am-pauly.com/en/knowledge-hub/knn/): Predicts from the most similar known molecules — robust, but only as good as its nearest neighbour.

## Key pages
- Home: https://i-am-pauly.com/en/ (DE: https://i-am-pauly.com/de/)
- Mission: https://i-am-pauly.com/en/mission/ (DE: https://i-am-pauly.com/de/mission/)
- Packages: https://i-am-pauly.com/en/packages/ (DE: https://i-am-pauly.com/de/packages/)
- Knowledge Hub: https://i-am-pauly.com/en/knowledge-hub/ (DE: https://i-am-pauly.com/de/knowledge-hub/)
- About: https://i-am-pauly.com/en/about/ (DE: https://i-am-pauly.com/de/about/)
- Contact: https://i-am-pauly.com/en/contact/ (DE: https://i-am-pauly.com/de/contact/)
- Software: https://app.pauly-predictions.de/

## Contact
- Email: info@pauly-predictions.de
- Company: Pauly Predictions GmbH, Essener Straße 100, 04357 Leipzig, Germany